; CHARMM-port for GROMACS
; created with charmm2gmx version 0.7.dev35+g8845a0f on 2022-11-10 13:38:52.902558
; Code: https://gitlab.com/awacha/charmm2gmx
; Documentation: https://awacha.gitlab.com/charmm2gmx
; Charmm2GMX written by András Wacha, based on the original port by 
; E. Prabhu Raman, Justin A. Lemkul, Robert Best and Alexander D. MacKerell, Jr.
; Residue topology information from the CHARMM force field

[ bondedtypes ]
; Col 1: Type of bond 
; Col 2: Type of angles 
; Col 3: Type of proper dihedrals 
; Col 4: Type of improper dihedrals 
; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. 
; Col 6: Number of excluded neighbors for nonbonded interactions 
; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 
; Col 8: Remove propers over the same bond as an improper if it is 1 
; bonds  angles  dihedrals  impropers  all_dihedrals  nrexcl  HH14  RemoveDih 
    1       5        9          2            1           3      1       0

; residue topologies from file toppar_c36_jul22/stream/prot/toppar_all36_prot_arg0.str

[ MGU3 ]
; deprotonated methyl-guanidinium
  [ atoms ]
        C     CRN1  0.5900   1
       N1     NRC4 -0.9500   1
      H12     HRP2  0.3300   1
       N2     NRN2 -0.6000   1
      H21     HRM2  0.3300   1
      H22     HRM2  0.3300   1
       N3     NRN1 -0.5400   1
      H31     HRM1  0.4400   1
       C4     CR33 -0.2000   1
      H41     HRA3  0.0900   1
      H42     HRA3  0.0900   1
      H43     HRA3  0.0900   1
  [ bonds ]
        C    N1
        C    N2
        C    N3
       N3    C4
       N1   H12
       N2   H21
       N2   H22
       N3   H31
       C4   H41
       C4   H42
       C4   H43
  [ impropers ]
        C    N2    N1    N3
       N2   H21   H22     C

[ MGUN ]
; 
  [ atoms ]
       CD      CT2 -0.0300   1
      HD1      HA2  0.0900   1
      HD2      HA2  0.0900   1
      HD3      HA2  0.0900   1
       NE     NRC4 -0.8600   1
       CZ     CRN1  0.6600   1
      NH1     NRN2 -0.6000   1
     HH11     HRM2  0.2900   1
     HH12     HRM2  0.2900   1
      NH2     NRN2 -0.6000   1
     HH21     HRM2  0.2900   1
     HH22     HRM2  0.2900   1
  [ bonds ]
       NE    CD
       CZ    NE
      NH2    CZ
       CD   HD1
       CD   HD2
       CD   HD3
      NH1  HH11
      NH1  HH12
      NH2  HH21
      NH2  HH22
       CZ   NH1
  [ impropers ]
       CZ   NH1   NH2    NE
      NH1  HH11  HH12    CZ
      NH2  HH21  HH22    CZ

[ PGUN ]
; 
  [ atoms ]
       CB      CT3 -0.2700   1
      HB1      HA3  0.0900   1
      HB2      HA3  0.0900   1
      HB3      HA3  0.0900   1
       CG      CT2 -0.1800   2
      HG1      HA2  0.0900   2
      HG2      HA2  0.0900   2
       CD      CT2  0.0600   3
      HD1      HA2  0.0900   3
      HD2      HA2  0.0900   3
       NE     NRC4 -0.8600   3
       CZ     CRN1  0.6600   3
      NH1     NRN2 -0.6000   3
     HH11     HRM2  0.2900   3
     HH12     HRM2  0.2900   3
      NH2     NRN2 -0.6000   3
     HH21     HRM2  0.2900   3
     HH22     HRM2  0.2900   3
  [ bonds ]
       CG    CB
       CD    CG
       NE    CD
       CZ    NE
      NH2    CZ
       CB   HB3
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
      NH1  HH11
      NH1  HH12
      NH2  HH21
      NH2  HH22
       CZ   NH1
  [ impropers ]
       CZ   NH1   NH2    NE
      NH1  HH11  HH12    CZ
      NH2  HH21  HH22    CZ

; residue topologies from file toppar_c36_jul22/stream/prot/toppar_all36_prot_c36m_d_aminoacids.str

[ ALDD ]
; D-Alanine dipeptide, with CMAP term
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
       NL      NH1 -0.4700   3
       HL        H  0.3100   3
       CA     CTD1  0.0700   3
       HA      HB1  0.0900   3
       CB      CT3 -0.2700   4
      HB1      HA3  0.0900   4
      HB2      HA3  0.0900   4
      HB3      HA3  0.0900   4
      CRP        C  0.5100   5
       OR        O -0.5100   5
       NR      NH1 -0.4700   6
       HR        H  0.3100   6
       CR      CT3 -0.1100   6
      HR1      HA3  0.0900   6
      HR2      HA3  0.0900   6
      HR3      HA3  0.0900   6
  [ bonds ]
       CL   CLP
      CLP    NL
       NL    CA
       CA   CRP
      CRP    NR
       NR    CR
      CLP    OL
      CRP    OR
       NL    HL
       NR    HR
       CA    HA
       CA    CB
       CL   HL1
       CL   HL2
       CL   HL3
       CB   HB1
       CB   HB2
       CB   HB3
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL    NL    OL
       NL   CLP    CA    HL
      CRP    CA    NR    OR
       NR   CRP    CR    HR
  [ cmap ]
      CLP    NL    CA   CRP    NR

[ DALA ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT3 -0.2700   2
      HB1      HA3  0.0900   2
      HB2      HA3  0.0900   2
      HB3      HA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CB   HB3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DARG ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2  0.2000   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       NE      NC2 -0.7000   4
       HE       HC  0.4400   4
       CZ        C  0.6400   4
      NH1      NC2 -0.8000   4
     HH11       HC  0.4600   4
     HH12       HC  0.4600   4
      NH2      NC2 -0.8000   4
     HH21       HC  0.4600   4
     HH22       HC  0.4600   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       NE    CD
       CZ    NE
      NH2    CZ
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       NE    HE
      NH1  HH11
      NH1  HH12
      NH2  HH21
      NH2  HH22
        O     C
       CZ   NH1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CZ   NH1   NH2    NE
      NH1  HH11  HH12    CZ
      NH2  HH21  HH22    CZ
  [ cmap ]
       -C     N    CA     C    +N

[ DASN ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CC  0.5500   3
      OD1        O -0.5500   3
      ND2      NH2 -0.6200   4
     HD21        H  0.3200   4
     HD22        H  0.3000   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
       CB    CA
       CG    CB
      ND2    CG
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      ND2  HD21
      ND2  HD22
        C     O
       CG   OD1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CG   ND2    CB   OD1
       CG    CB   ND2   OD1
      ND2    CG  HD21  HD22
      ND2    CG  HD22  HD21
  [ cmap ]
       -C     N    CA     C    +N

[ DASP ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.2800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CC  0.6200   2
      OD1       OC -0.7600   2
      OD2       OC -0.7600   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       CG    CB
      OD2    CG
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
        O     C
       CG   OD1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CG    CB   OD2   OD1
  [ cmap ]
       -C     N    CA     C    +N

[ DCYS ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1100   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       SG        S -0.2300   2
      HG1       HS  0.1600   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       SG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       SG   HG1
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DGLN ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD       CC  0.5500   4
      OE1        O -0.5500   4
      NE2      NH2 -0.6200   5
     HE21        H  0.3200   5
     HE22        H  0.3000   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
      NE2    CD
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
      NE2  HE21
      NE2  HE22
        O     C
       CD   OE1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CD   NE2    CG   OE1
       CD    CG   NE2   OE1
      NE2    CD  HE21  HE22
      NE2    CD  HE22  HE21
  [ cmap ]
       -C     N    CA     C    +N

[ DGLU ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB     CT2A -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.2800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD       CC  0.6200   3
      OE1       OC -0.7600   3
      OE2       OC -0.7600   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
      OE2    CD
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
        O     C
       CD   OE1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CD    CG   OE2   OE1
  [ cmap ]
       -C     N    CA     C    +N

[ DGLY ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT2 -0.0200   1
      HA1      HB2  0.0900   1
      HA2      HB2  0.0900   1
        C        C  0.5100   2
        O        O -0.5100   2
  [ bonds ]
        N    HN
        N    CA
        C    CA
        C    +N
       CA   HA1
       CA   HA2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DHSD ]
; neutral HIS, proton on ND1
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.0900   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
      ND1      NR1 -0.3600   2
      HD1        H  0.3200   2
       CG     CPH1 -0.0500   2
      CE1     CPH2  0.2500   3
      HE1      HR1  0.1300   3
      NE2      NR2 -0.7000   3
      CD2     CPH1  0.2200   3
      HD2      HR3  0.1000   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
      ND1    CG
      CE1   ND1
      NE2   CD2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      ND1   HD1
      CD2   HD2
      CE1   HE1
        O     C
       CG   CD2
      CE1   NE2
  [ impropers ]
      ND1    CG   CE1   HD1
      CD2    CG   NE2   HD2
      CE1   ND1   NE2   HE1
      ND1   CE1    CG   HD1
      CD2   NE2    CG   HD2
      CE1   NE2   ND1   HE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DHSE ]
; neutral His, proton on NE2
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.0800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
      ND1      NR2 -0.7000   2
       CG     CPH1  0.2200   2
      CE1     CPH2  0.2500   2
      HE1      HR1  0.1300   2
      NE2      NR1 -0.3600   3
      HE2        H  0.3200   3
      CD2     CPH1 -0.0500   3
      HD2      HR3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
      ND1    CG
      NE2   CD2
        N    HN
        N    CA
        C    CA
        C    +N
      NE2   CE1
       CA    HA
       CB   HB1
       CB   HB2
      NE2   HE2
      CD2   HD2
      CE1   HE1
        O     C
      CD2    CG
      CE1   ND1
  [ impropers ]
      NE2   CD2   CE1   HE2
      CD2    CG   NE2   HD2
      CE1   ND1   NE2   HE1
      NE2   CE1   CD2   HE2
      CD2   NE2    CG   HD2
      CE1   NE2   ND1   HE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DHSP ]
; Protonated His
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB     CT2A -0.0500   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
      CD2     CPH1  0.1900   2
      HD2      HR1  0.1300   2
       CG     CPH1  0.1900   2
      NE2      NR3 -0.5100   3
      HE2        H  0.4400   3
      ND1      NR3 -0.5100   3
      HD1        H  0.4400   3
      CE1     CPH2  0.3200   3
      HE1      HR2  0.1800   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
      ND1    CG
      CE1   ND1
      NE2   CD2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      ND1   HD1
      NE2   HE2
      CD2   HD2
      CE1   HE1
        O     C
      CD2    CG
      NE2   CE1
  [ impropers ]
      ND1    CG   CE1   HD1
      ND1   CE1    CG   HD1
      NE2   CD2   CE1   HE2
      NE2   CE1   CD2   HE2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DILE ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT1 -0.0900   2
       HB      HA1  0.0900   2
      CG2      CT3 -0.2700   3
     HG21      HA3  0.0900   3
     HG22      HA3  0.0900   3
     HG23      HA3  0.0900   3
      CG1      CT2 -0.1800   4
     HG11      HA2  0.0900   4
     HG12      HA2  0.0900   4
       CD      CT3 -0.2700   5
      HD1      HA3  0.0900   5
      HD2      HA3  0.0900   5
      HD3      HA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
      CG1    CB
      CG2    CB
       CD   CG1
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB    HB
      CG1  HG11
      CG1  HG12
      CG2  HG21
      CG2  HG22
      CG2  HG23
       CD   HD1
       CD   HD2
       CD   HD3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DLEU ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT1 -0.0900   3
       HG      HA1  0.0900   3
      CD1      CT3 -0.2700   4
     HD11      HA3  0.0900   4
     HD12      HA3  0.0900   4
     HD13      HA3  0.0900   4
      CD2      CT3 -0.2700   5
     HD21      HA3  0.0900   5
     HD22      HA3  0.0900   5
     HD23      HA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
       CG    CB
      CD1    CG
      CD2    CG
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG    HG
      CD1  HD11
      CD1  HD12
      CD1  HD13
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DLYS ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1800   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       CE      CT2  0.2100   5
      HE1      HA2  0.0500   5
      HE2      HA2  0.0500   5
       NZ      NH3 -0.3000   5
      HZ1       HC  0.3300   5
      HZ2       HC  0.3300   5
      HZ3       HC  0.3300   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       CE    CD
       NZ    CE
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       CE   HE1
       CE   HE2
        O     C
       NZ   HZ1
       NZ   HZ2
       NZ   HZ3
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DMET ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1400   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       SD        S -0.0900   3
       CE      CT3 -0.2200   3
      HE1      HA3  0.0900   3
      HE2      HA3  0.0900   3
      HE3      HA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
       SD    CG
       CE    SD
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CE   HE1
       CE   HE2
       CE   HE3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DPHE ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.1150   5
      HE1       HP  0.1150   5
       CZ       CA -0.1150   6
       HZ       HP  0.1150   6
      CD2       CA -0.1150   7
      HD2       HP  0.1150   7
      CE2       CA -0.1150   8
      HE2       HP  0.1150   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
        O     C
      CD1    CG
       CZ   CE1
      CE2   CD2
      CE2   HE2
       CZ    HZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DPRO ]
; 
  [ atoms ]
        N        N -0.2900   1
       CD      CP3  0.0000   1
      HD1      HA2  0.0900   1
      HD2      HA2  0.0900   1
       CA     CPD1  0.0200   1
       HA      HB1  0.0900   1
       CB      CP2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CP2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        C    CA
        C    +N
        N    CA
       CA    CB
       CB    CG
       CG    CD
        N    CD
       HA    CA
      HG1    CG
      HG2    CG
      HD1    CD
      HD2    CD
      HB1    CB
      HB2    CB
        O     C
  [ impropers ]
        N    -C    CA    CD
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DSER ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2  0.0500   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       OG      OH1 -0.6600   2
      HG1        H  0.4300   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       OG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       OG   HG1
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTHR ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT1  0.1400   2
       HB      HA1  0.0900   2
      OG1      OH1 -0.6600   2
      HG1        H  0.4300   2
      CG2      CT3 -0.2700   3
     HG21      HA3  0.0900   3
     HG22      HA3  0.0900   3
     HG23      HA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
      OG1    CB
      CG2    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB    HB
      OG1   HG1
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTRP ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CY -0.0300   3
      CD1       CA -0.1500   3
      HD1       HP  0.2200   3
      NE1       NY -0.5100   3
      HE1        H  0.3700   3
      CE2      CPT  0.2400   3
      CD2      CPT  0.1100   3
      CE3      CAI -0.2500   3
      HE3       HP  0.1700   3
      CZ3       CA -0.2000   3
      HZ3       HP  0.1400   3
      CZ2      CAI -0.2700   3
      HZ2       HP  0.1600   3
      CH2       CA -0.1400   3
      HH2       HP  0.1400   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      NE1   CD1
      CZ2   CE2
        N    HN
        N    CA
        C    CA
        C    +N
      CZ3   CH2
      CD2   CE3
      NE1   CE2
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      NE1   HE1
      CE3   HE3
      CZ2   HZ2
      CZ3   HZ3
      CH2   HH2
        O     C
      CD1    CG
      CE2   CD2
      CZ3   CE3
      CH2   CZ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTYR ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.1150   5
      HE1       HP  0.1150   5
       CZ       CA  0.1100   6
       OH      OH1 -0.5400   6
       HH        H  0.4300   6
      CD2       CA -0.1150   7
      HD2       HP  0.1150   7
      CE2       CA -0.1150   8
      HE2       HP  0.1150   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
       OH    CZ
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       OH    HH
        O     C
      CD1    CG
      CE1    CZ
      CE2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DVAL ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT1 -0.0900   2
       HB      HA1  0.0900   2
      CG1      CT3 -0.2700   3
     HG11      HA3  0.0900   3
     HG12      HA3  0.0900   3
     HG13      HA3  0.0900   3
      CG2      CT3 -0.2700   4
     HG21      HA3  0.0900   4
     HG22      HA3  0.0900   4
     HG23      HA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
       CB    CA
      CG1    CB
      CG2    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB    HB
      CG1  HG11
      CG1  HG12
      CG1  HG13
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

; residue topologies from file toppar_c36_jul22/stream/prot/toppar_all36_prot_fluoro_alkanes.str

[ FE1A ]
; residue for fluoroethane to ethane
  [ atoms ]
       C1      CT3 -0.2700   0
       C2      CT3 -0.2700   1
      H21      HA3  0.0900   1
      H22      HA3  0.0900   1
      H23      HA3  0.0900   1
  [ bonds ]
       C1    C2
       C2   H21
       C2   H22
       C2   H23

; residue topologies from file toppar_c36_jul22/stream/prot/toppar_all36_prot_heme.str

[ CO ]
; CO ligand for heme
  [ atoms ]
        C       CM  0.0210   1
        O       OM -0.0210   1
  [ bonds ]
        C     O

[ CO2M ]
; Carbon Dioxide, John Straub
  [ atoms ]
        C      CST  0.5960   1
      OC1      OST -0.2980   1
      OC2      OST -0.2980   1
  [ bonds ]
      OC1     C
      OC2     C

[ HEME ]
; 6-liganded planar heme
  [ atoms ]
       FE       FE  0.2400   1
       NA      NPH -0.1800   1
       NB      NPH -0.1800   1
       NC      NPH -0.1800   1
       ND      NPH -0.1800   1
      C1A      CPA  0.1200   1
      C2A      CPB -0.0600   1
      C3A      CPB -0.0600   1
      C4A      CPA  0.1200   1
      C1B      CPA  0.1200   1
      C2B      CPB -0.0600   1
      C3B      CPB -0.0600   1
      C4B      CPA  0.1200   1
      C1C      CPA  0.1200   1
      C2C      CPB -0.0600   1
      C3C      CPB -0.0600   1
      C4C      CPA  0.1200   1
      C1D      CPA  0.1200   1
      C2D      CPB -0.0600   1
      C3D      CPB -0.0600   1
      C4D      CPA  0.1200   1
      CHA      CPM -0.1000   2
       HA       HA  0.1000   2
      CHB      CPM -0.1000   3
       HB       HA  0.1000   3
      CHC      CPM -0.1000   4
       HC       HA  0.1000   4
      CHD      CPM -0.1000   5
       HD       HA  0.1000   5
      CMA      CT3 -0.2700   6
     HMA1      HA3  0.0900   6
     HMA2      HA3  0.0900   6
     HMA3      HA3  0.0900   6
      CAA      CT2 -0.1800   7
     HAA1      HA2  0.0900   7
     HAA2      HA2  0.0900   7
      CBA      CT2 -0.2800   8
     HBA1      HA2  0.0900   8
     HBA2      HA2  0.0900   8
      CGA       CC  0.6200   8
      O1A       OC -0.7600   8
      O2A       OC -0.7600   8
      CMB      CT3 -0.2700   9
     HMB1      HA3  0.0900   9
     HMB2      HA3  0.0900   9
     HMB3      HA3  0.0900   9
      CAB      CE1 -0.1500  10
      HAB      HE1  0.1500  10
      CBB      CE2 -0.4200  11
     HBB1      HE2  0.2100  11
     HBB2      HE2  0.2100  11
      CMC      CT3 -0.2700  12
     HMC1      HA3  0.0900  12
     HMC2      HA3  0.0900  12
     HMC3      HA3  0.0900  12
      CAC      CE1 -0.1500  13
      HAC      HE1  0.1500  13
      CBC      CE2 -0.4200  14
     HBC1      HE2  0.2100  14
     HBC2      HE2  0.2100  14
      CMD      CT3 -0.2700  15
     HMD1      HA3  0.0900  15
     HMD2      HA3  0.0900  15
     HMD3      HA3  0.0900  15
      CAD      CT2 -0.1800  16
     HAD1      HA2  0.0900  16
     HAD2      HA2  0.0900  16
      CBD      CT2 -0.2800  17
     HBD1      HA2  0.0900  17
     HBD2      HA2  0.0900  17
      CGD       CC  0.6200  17
      O1D       OC -0.7600  17
      O2D       OC -0.7600  17
  [ bonds ]
       FE    NA
       FE    NB
       FE    NC
       FE    ND
       NA   C1A
      C1A   C2A
      C2A   C3A
      C3A   C4A
       NA   C4A
      C2A   CAA
      CAA   CBA
      CBA   CGA
      CGA   O1A
      CGA   O2A
      C3A   CMA
      CHB   C4A
      CHB   C1B
       NB   C1B
      C1B   C2B
      C2B   C3B
      C3B   C4B
       NB   C4B
      C2B   CMB
      C3B   CAB
      CAB   CBB
      CHC   C4B
      CHC   C1C
       NC   C1C
      C1C   C2C
      C2C   C3C
      C3C   C4C
       NC   C4C
      C2C   CMC
      C3C   CAC
      CAC   CBC
      CHD   C4C
      CHD   C1D
       ND   C1D
      C1D   C2D
      C2D   C3D
      C3D   C4D
       ND   C4D
      C2D   CMD
      C3D   CAD
      CAD   CBD
      CBD   CGD
      CGD   O1D
      CGD   O2D
      CHA   C4D
      CHA   C1A
      CHA    HA
      CHB    HB
      CHC    HC
      CHD    HD
      CAA  HAA1
      CAA  HAA2
      CBA  HBA1
      CBA  HBA2
      CMA  HMA1
      CMA  HMA2
      CMA  HMA3
      CMB  HMB1
      CMB  HMB2
      CMB  HMB3
      CAB   HAB
      CBB  HBB1
      CBB  HBB2
      CMC  HMC1
      CMC  HMC2
      CMC  HMC3
      CAC   HAC
      CBC  HBC1
      CBC  HBC2
      CMD  HMD1
      CMD  HMD2
      CMD  HMD3
      CAD  HAD1
      CAD  HAD2
      CBD  HBD1
      CBD  HBD2
  [ impropers ]
      C2A   C1A   C3A   CAA
      C3A   C2A   C4A   CMA
      C2B   C1B   C3B   CMB
      C3B   C2B   C4B   CAB
      C2C   C1C   C3C   CMC
      C3C   C2C   C4C   CAC
      C2D   C1D   C3D   CMD
      C3D   C2D   C4D   CAD
      CGA   CBA   O2A   O1A
      CGD   CBD   O2D   O1D
      C4A    NA   C1A   C2A
      C1A    NA   C4A   C3A
      C4B    NB   C1B   C2B
      C1B    NB   C4B   C3B
      C4C    NC   C1C   C2C
      C1C    NC   C4C   C3C
      C4D    ND   C1D   C2D
      C1D    ND   C4D   C3D
       NA   C1A   C2A   C3A
       NA   C4A   C3A   C2A
       NB   C1B   C2B   C3B
       NB   C4B   C3B   C2B
       NC   C1C   C2C   C3C
       NC   C4C   C3C   C2C
       ND   C1D   C2D   C3D
       ND   C4D   C3D   C2D
       NA   C1A   CHA   C4D
       NA   C4A   CHB   C1B
       NB   C1B   CHB   C4A
       NB   C4B   CHC   C1C
       NC   C1C   CHC   C4B
       NC   C4C   CHD   C1D
       ND   C1D   CHD   C4C
       ND   C4D   CHA   C1A
      CHA   C1A   C4D    HA
      CHB   C1B   C4A    HB
      CHC   C1C   C4B    HC
      CHD   C1D   C4C    HD
      C1A   C2A   CHA    NA
      C4A   C3A   CHB    NA
      C1B   C2B   CHB    NB
      C4B   C3B   CHC    NB
      C1C   C2C   CHC    NC
      C4C   C3C   CHD    NC
      C1D   C2D   CHD    ND
      C4D   C3D   CHA    ND
       NA   C1A   C4A    FE
       NB   C1B   C4B    FE
       NC   C1C   C4C    FE
       ND   C1D   C4D    FE

[ MES2 ]
; methylthiolate, adm jr., was MES1
  [ atoms ]
        S       SS -0.8000   1
       C1       CS -0.4700   1
      H11       HA  0.0900   1
      H12       HA  0.0900   1
      H13       HA  0.0900   1
  [ bonds ]
        S    C1
       C1   H11
       C1   H12
       C1   H13

[ MESM ]
; methylthiolate, adm jr., was MES1
  [ atoms ]
        S       SS -0.8000   1
       C1       CS -0.4700   1
      H11       HA  0.0900   1
      H12       HA  0.0900   1
      H13       HA  0.0900   1
  [ bonds ]
        S    C1
       C1   H11
       C1   H12
       C1   H13

[ O2 ]
; O2 ligand for heme
  [ atoms ]
       O1       OM  0.0210   1
       O2       OM -0.0210   1
  [ bonds ]
       O1    O2

; residue topologies from file toppar_c36_jul22/stream/prot/toppar_all36_prot_model.str

[ ALAC ]
; Alanine dipeptide, with CMAP term
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
       NL      NH1 -0.4700   3
       HL        H  0.3100   3
       CA      CT1  0.0700   3
       HA      HB1  0.0900   3
       CB      CT3 -0.2700   4
      HB1      HA3  0.0900   4
      HB2      HA3  0.0900   4
      HB3      HA3  0.0900   4
      CRP        C  0.5100   5
       OR        O -0.5100   5
       NR      NH1 -0.4700   6
       HR        H  0.3100   6
       CR      CT3 -0.1100   6
      HR1      HA3  0.0900   6
      HR2      HA3  0.0900   6
      HR3      HA3  0.0900   6
  [ bonds ]
       CL   CLP
      CLP    NL
       NL    CA
       CA   CRP
      CRP    NR
       NR    CR
      CLP    OL
      CRP    OR
       NL    HL
       NR    HR
       CA    HA
       CA    CB
       CL   HL1
       CL   HL2
       CL   HL3
       CB   HB1
       CB   HB2
       CB   HB3
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL    NL    OL
       NL   CLP    CA    HL
      CRP    CA    NR    OR
       NR   CRP    CR    HR
  [ cmap ]
      CLP    NL    CA   CRP    NR

[ AP2 ]
; acetyl-prolineamide, R. Dunbrack
  [ atoms ]
        N        N -0.2900   0
       CA      CP1  0.0200   0
       CB      CP2 -0.1800   0
       CG      CP2 -0.1800   0
       CD      CP3  0.0000   0
       CY        C  0.5100   0
       OY        O -0.5100   0
        C       CC  0.5100   0
       HA      HB1  0.0900   0
      HB1      HA2  0.0900   0
      HB2      HA2  0.0900   0
      HG1      HA2  0.0900   0
      HG2      HA2  0.0900   0
      HD1      HA2  0.0900   0
      HD2      HA2  0.0900   0
      CAY      CT3 -0.2700   0
      HY1      HA3  0.0900   0
      HY2      HA3  0.0900   0
      HY3      HA3  0.0900   0
        O        O -0.5100   0
       NT      NH2 -0.6200   0
      HT1        H  0.3100   0
      HT2        H  0.3100   0
  [ bonds ]
       CY     N
      CAY   HY1
      CAY   HY2
      CAY   HY3
       CY   CAY
        N    CA
       CA    CB
       CB    CG
       CG    CD
       CD     N
       HA    CA
      HG1    CG
      HG2    CG
      HD1    CD
      HD2    CD
      HB1    CB
      HB2    CB
        C    CA
        C    NT
       NT   HT1
       NT   HT2
        C     O
       CY    OY
  [ impropers ]
       CY   CAY     N    OY
        C    CA    NT     O
        C    NT    CA     O
        N    CY    CA    CD
       NT     C   HT2   HT1

[ CGU ]
; gamma carboxyglutamic aicd
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB     CT2A -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT1 -0.2900   3
       HG      HA1  0.0900   3
      CD1       CC  0.6200   4
     OE11       OC -0.7600   4
     OE12       OC -0.7600   4
      CD2       CC  0.6200   5
     OE21       OC -0.7600   5
     OE22       OC -0.7600   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
       CG    CB
      CD1    CG
      CD2    CG
       CG    HG
     OE11   CD1
     OE12   CD1
     OE21   CD2
     OE22   CD2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
        O     C
      CD1  OE11
      CD2  OE21
       CG   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
      CD1    CG  OE11  OE12
      CD2    CG  OE21  OE22
  [ cmap ]
       -C     N    CA     C    +N

[ CGUP ]
; gamma carboxyglutamic acid, with one acid group protonated
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB     CT2A -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT1 -0.2200   3
       HG      HA1  0.0900   3
      CD1       CD  0.7500   4
     OE11       OB -0.5500   4
     OE12      OH1 -0.6100   4
     HE12        H  0.4400   4
      CD2       CC  0.6200   5
     OE21       OC -0.7600   5
     OE22       OC -0.7600   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
       CG    CB
      CD1    CG
      CD2    CG
       CG    HG
     OE11   CD1
     OE12   CD1
     OE21   CD2
     OE22   CD2
     OE12  HE12
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
        O     C
      CD1  OE11
      CD2  OE21
       CG   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
      CD1    CG  OE12  OE11
      CD2    CG  OE21  OE22
  [ cmap ]
       -C     N    CA     C    +N

[ CME ]
; S-methyl cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1100   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       SG        S -0.2300   2
       CD      CT3 -0.1100   2
      HD1      HA3  0.0900   2
      HD2      HA3  0.0900   2
      HD3      HA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       SG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       SG    CD
       CD   HD1
       CD   HD2
       CD   HD3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MACE ]
; methyl-acetamide, adm jr.
  [ atoms ]
       CC      CT2 -0.1800   1
        C       CC  0.5500   1
        N      NH2 -0.6200   1
       HC        H  0.3200   1
       HT        H  0.3000   1
        O        O -0.5500   1
      HC1      HA2  0.0900   1
      HC2      HA2  0.0900   1
       C1      CT3 -0.2700   2
      H11      HA3  0.0900   2
      H12      HA3  0.0900   2
      H13      HA3  0.0900   2
  [ bonds ]
        C     N
        N    HC
        N    HT
        C     O
        C    CC
       CC   HC1
       CC   HC2
       CC    C1
       C1   H11
       C1   H12
       C1   H13
  [ impropers ]
        C    CC     N     O
        C     N    CC     O
        N     C    HC    HT
        N     C    HT    HC

[ MAMI ]
; methylamine, adm jr.
  [ atoms ]
       N1      NH2 -0.9600   1
       C1      CT3  0.1300   1
      HN1       HC  0.3400   1
      HC1      HA3  0.0500   1
      HC2      HA3  0.0500   1
      HC3      HA3  0.0500   1
      HN2       HC  0.3400   1
  [ bonds ]
       N1    C1
       N1   HN1
       N1   HN2
       C1   HC1
       C1   HC2
       C1   HC3

[ MLYS ]
; methylated lysine, C.Varna and adm jr.
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1800   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       CE      CT2  0.2100   5
      HE1      HA2  0.0500   5
      HE2      HA2  0.0500   5
       NZ      NH3 -0.4000   5
      HZ1       HC  0.3200   5
      HZ2       HC  0.3200   5
       CZ      CT3  0.1800   5
      HC1      HA3  0.0900   5
      HC2      HA3  0.0900   5
      HC3      HA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       CE    CD
       NZ    CE
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       CE   HE1
       CE   HE2
       NZ   HZ1
       NZ   HZ2
       NZ    CZ
       CZ   HC1
       CZ   HC2
       CZ   HC3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TP2Z ]
; prolineamide, R. Dunbrack, previously TP2
  [ atoms ]
        N       NP -0.0700   0
      HN1       HC  0.2400   0
      HN2       HC  0.2400   0
       CD      CP3  0.1600   0
       CB      CP2 -0.1800   0
       CG      CP2 -0.1800   0
       CA      CP1  0.1600   0
        C       CC  0.5100   0
        O        O -0.5100   0
       HA      HB1  0.0900   0
      HB1      HA2  0.0900   0
      HB2      HA2  0.0900   0
      HG1      HA2  0.0900   0
      HG2      HA2  0.0900   0
      HD1      HA2  0.0900   0
      HD2      HA2  0.0900   0
       NT      NH2 -0.6200   0
      HT1        H  0.3100   0
      HT2        H  0.3100   0
  [ bonds ]
      HN1     N
      HN2     N
        N    CA
       CA    CB
       CB    CG
       CG    CD
       CD     N
       HA    CA
      HG1    CG
      HG2    CG
      HD1    CD
      HD2    CD
      HB1    CB
      HB2    CB
        C    CA
        C    NT
       NT   HT1
       NT   HT2
        C     O
  [ impropers ]
        C    CA    NT     O
        C    NT    CA     O
       NT     C   HT2   HT1

; residue topologies from file toppar_c36_jul22/stream/prot/toppar_all36_prot_modify_res.str

[ 004 ]
; phenylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.0000   2
      CG1   CG2R61 -0.1150   3
      HG1    HGR61  0.1150   3
      CG2   CG2R61 -0.1150   4
      HG2    HGR61  0.1150   4
      CD1   CG2R61 -0.1150   5
      HD1    HGR61  0.1150   5
      CD2   CG2R61 -0.1150   6
      HD2    HGR61  0.1150   6
       CE   CG2R61 -0.1150   7
       HE    HGR61  0.1150   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG1
      CG1   HG1
      CG2   HG2
      CG2   CD2
      CD1   HD1
      CD1    CE
      CD2   HD2
       CE    HE
        O     C
       CB   CG2
      CG1   CD1
      CD2    CE
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 0A1 ]
; 4-methoxy-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.2200   8
       OH    OG301 -0.3900   8
       CH    CG331 -0.1000   8
      HH1     HGA3  0.0900   8
      HH2     HGA3  0.0900   8
      HH3     HGA3  0.0900   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH    CH
       CH   HH1
       CH   HH2
       CH   HH3
        O     C
       CG   CD1
      CD2   CE2
      CE1    CZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 0AF ]
; 7-hydroxy-l-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0700   3
      CD1   CG2R51 -0.0790   3
      HD1    HGR52  0.1630   3
      CD2   CG2RC0  0.0780   3
      NE1   NG2R51 -0.4310   3
      HE1     HGP1  0.3560   3
      CE2   CG2RC0  0.2440   3
      CZ2   CG2R61  0.0580   3
      OZ2    OG311 -0.5360   3
      HZ2     HGP1  0.4340   3
      CE3   CG2R61 -0.2760   3
      HE3    HGR61  0.1770   3
      CZ3   CG2R61 -0.2600   3
      HZ3    HGR61  0.1740   3
      CH2   CG2R61 -0.1890   3
      HH2    HGR61  0.1570   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CZ2   OZ2
      OZ2   HZ2
      CE3   HE3
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 0BN ]
; 4-carbamimidoyl-l-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.1900   8
       CH    CG2N2  0.7300   8
      NJ1    NG2P1 -0.6000   8
     HJ11     HGP2  0.3200   8
     HJ12     HGP2  0.3200   8
      NJ2    NG2P1 -0.6000   8
     HJ22     HGP2  0.3200   8
     HJ21     HGP2  0.3200   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    CH
       CH   NJ1
      NJ1  HJ11
      NJ1  HJ12
      NJ2  HJ22
      NJ2  HJ21
        O     C
       CG   CD1
      CD2   CE2
      CE1    CZ
       CH   NJ2
  [ impropers ]
       CH   NJ2   NJ1    CZ
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 0TD ]
; (3S)-3-(methylsulfanyl)-L-aspartic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.2210   2
       HB     HGA1  0.0900   2
       SB    SG311 -0.1670   2
      CSB    CG331 -0.2450   2
     HSB1     HGA3  0.0900   2
     HSB2     HGA3  0.0900   2
     HSB3     HGA3  0.0900   2
       CG    CG2O3  0.6690   2
      OD1    OG2D2 -0.6980   2
      OD2    OG2D2 -0.6980   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB    SB
       CB    CG
       SB   CSB
      CSB  HSB1
      CSB  HSB2
      CSB  HSB3
       CG   OD2
        O     C
       CG   OD1
  [ impropers ]
       CG   OD2   OD1    CB
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 143 ]
; S-2,3-dihydro-5-glycin-2-yl-isoxazol-3-yl-cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0690   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1940   2
       CD   CG3C51  0.2590   2
       HD     HGA1  0.0900   2
       NX   NG3C51 -0.3930   2
       HX     HGP1  0.3190   2
       CE   CG2R51 -0.5440   2
       HE    HGR51  0.3330   2
       OF   OG3C51 -0.1480   2
       CF   CG2R51  0.2130   2
       CI    CG314  0.2780   2
       HI     HGA1  0.0900   2
       NI    NG3P3 -0.1620   2
      HI1     HGP2  0.2590   2
      HI2     HGP2  0.2590   2
      HI3     HGP2  0.2590   2
       CJ    CG2O3  0.0950   2
      OJ1    OG2D2 -0.5620   2
      OJ2    OG2D2 -0.5620   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD    HD
       CD    NX
       CD    CE
       NX    HX
       NX    OF
       CE    HE
       CE    CF
       OF    CF
       CF    CI
       CI    HI
       CI    NI
       CI    CJ
       NI   HI1
       NI   HI2
       NI   HI3
       CJ   OJ1
        O     C
       CJ   OJ2
  [ impropers ]
       CJ   OJ2   OJ1    CI
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 26P ]
; 2-amino-6-oxopimelic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG2     HGA2  0.0900   3
      HG1     HGA2  0.0900   3
       CD    CG321 -0.2440   4
      HD2     HGA2  0.0900   4
      HD1     HGA2  0.0900   4
       CE    CG2O5  0.2490   4
       OE    OG2D3 -0.4210   4
       CZ    CG2O3  0.6260   4
      OZ1    OG2D2 -0.6950   4
      OZ2    OG2D2 -0.6950   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   HD2
       CD   HD1
       CD    CE
       CE    CZ
       CZ   OZ2
        O     C
       CE    OE
       CZ   OZ1
  [ impropers ]
       CE    CZ    CD    OE
       CZ   OZ1   OZ2    CE
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 2AG ]
; 2-allyl-glycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG2D1 -0.1500   3
       HG     HGA4  0.1500   3
       CD    CG2D2 -0.4200   4
      HD1     HGA5  0.2100   4
      HD2     HGA5  0.2100   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CD   HD1
       CD   HD2
        O     C
       CG    CD
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 2AS ]
; 3-methyl-aspartic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.1900   2
      HB2     HGA1  0.0900   2
      CG1    CG2O3  0.6200   2
      OD1    OG2D2 -0.7600   2
      OD2    OG2D2 -0.7600   2
      CG2    CG331 -0.2700   3
     HG21     HGA3  0.0900   3
     HG22     HGA3  0.0900   3
     HG23     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   CG1
       CB   CG2
      CG1   OD2
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
      CG1   OD1
  [ impropers ]
      CG1   OD1   OD2    CB
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 2CO ]
; S-hydroperoxycysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0230   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.0120   2
       OD    OG301 -0.2130   2
       OE    OG311 -0.4210   2
       HE     HGP1  0.4430   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    OD
       OD    OE
       OE    HE
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 2FM ]
; s-(difluoromethyl)-homocysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321  0.0190   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       SD    SG311 -0.1240   3
       CE    CG312  0.0110   3
       HE     HGA7  0.2180   3
      FZ1     FGA2 -0.1520   3
      FZ2     FGA2 -0.1520   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE    HE
       CE   FZ1
       CE   FZ2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 2GX ]
; beta-phenyl-L-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
       HB     HGA1  0.0900   2
      CAO   CG2R61  0.0000   3
      CAL   CG2R61 -0.1150   4
      HAL    HGR61  0.1150   4
      CAM   CG2R61 -0.1150   5
      HAM    HGR61  0.1150   5
      CAH   CG2R61 -0.1150   6
      HAH    HGR61  0.1150   6
      CAI   CG2R61 -0.1150   7
      HAI    HGR61  0.1150   7
      CAE   CG2R61 -0.1150   8
      HAE    HGR61  0.1150   8
       CG   CG2R61  0.0000   9
      CD1   CG2R61 -0.1150  10
      HD1    HGR61  0.1150  10
      CD2   CG2R61 -0.1150  11
      HD2    HGR61  0.1150  11
      CE1   CG2R61 -0.1150  12
      HE1    HGR61  0.1150  12
      CE2   CG2R61 -0.1150  13
      HE2    HGR61  0.1150  13
       CZ   CG2R61 -0.1150  14
       HZ    HGR61  0.1150  14
        C        C  0.5100  15
        O        O -0.5100  15
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CAO
       CB    CG
      CAO   CAL
      CAL   HAL
      CAM   HAM
      CAM   CAI
      CAH   HAH
      CAH   CAE
      CAI   HAI
      CAE   HAE
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
      CAO   CAM
      CAL   CAH
      CAI   CAE
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 2HF ]
; 2-fluoro-l-histidine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0040   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1920   2
      ND1   NG2R52 -0.5340   2
      HD1     HGP2  0.4430   2
      CD2   CG2R51  0.0000   2
      HD2    HGR52  0.2080   2
      CE1   CG2R53  0.7260   2
       F1     FGR1 -0.1130   2
      NE2   NG2R52 -0.5800   2
      HE2     HGP2  0.4740   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      ND1   HD1
      CD2   HD2
      CD2   NE2
      CE1   NE2
      CE1    F1
      NE2   HE2
        O     C
      ND1   CE1
       CG   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 2HFD ]
; 2-fluoro-l-histidine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0730   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0830   2
      CD2   CG2R51  0.1510   2
      HD2    HGR52  0.1040   2
      ND1   NG2R51 -0.3710   2
      HD1     HGP1  0.3480   2
      NE2   NG2R50 -0.6680   2
      CE1   CG2R53  0.5830   2
       F1     FGR1 -0.1710   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      CD2   HD2
      CD2   NE2
      ND1   HD1
      ND1   CE1
      CE1    F1
        O     C
       CG   CD2
      CE1   NE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 2HFE ]
; 2-fluoro-l-histidine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.2970   3
      CD2   CG2R51 -0.0990   3
      HD2    HGR52  0.1150   3
      ND1   NG2R50 -0.6590   3
      NE2   NG2R51 -0.3850   3
      HE2     HGP1  0.3480   3
      CE1   CG2R53  0.5490   3
       F1     FGR1 -0.1660   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      CD2   HD2
      CD2   NE2
      NE2   HE2
      NE2   CE1
      CE1    F1
        O     C
      ND1   CE1
       CG   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 2MR ]
; N3, N4-dimethylarginine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG324  0.2000   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       NE    NG2P1 -0.7000   4
       HE     HGP2  0.4400   4
       CZ    CG2N1  0.6400   4
      NH1    NG2P1 -0.7000   4
     HH11     HGP2  0.4400   4
      CQ1    CG334  0.1100   4
     HQ11     HGA3  0.0900   4
     HQ12     HGA3  0.0900   4
     HQ13     HGA3  0.0900   4
      NH2    NG2P1 -0.7000   4
     HH21     HGP2  0.4400   4
      CQ2    CG334  0.1100   4
     HQ21     HGA3  0.0900   4
     HQ22     HGA3  0.0900   4
     HQ23     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ   NH2
      NH1  HH11
      NH1   CQ1
      CQ1  HQ11
      CQ1  HQ12
      CQ1  HQ13
      NH2  HH21
      NH2   CQ2
      CQ2  HQ21
      CQ2  HQ22
      CQ2  HQ23
        O     C
       CZ   NH1
  [ impropers ]
       CZ   NH1   NH2    NE
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 2NP ]
; l-2-amino-6-methylene-pimelic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.3210   4
      HD2     HGA2  0.0900   4
      HD1     HGA2  0.0900   4
       CE   CG2DC1  0.2410   4
      CZ1    CG2O3  0.5810   4
      CZ2   CG2DC3 -0.6810   4
     HZ22     HGA5  0.2100   4
     HZ21     HGA5  0.2100   4
      OJ1    OG2D2 -0.7100   4
      OJ2    OG2D2 -0.7100   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD2
       CD   HD1
       CD    CE
       CE   CZ1
      CZ1   OJ2
      CZ2  HZ22
      CZ2  HZ21
        O     C
       CE   CZ2
      CZ1   OJ1
  [ impropers ]
      CZ1   OJ2   OJ1    CE
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 32T ]
; 3-(4H-thieno[3,2-b]pyrrol-6-yl)-L-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0600   3
      CD1   CG2R51  0.0020   3
      HD1    HGR52  0.1150   3
      CD2   CG2R51 -0.0640   3
      NE1   NG2R51 -0.3450   3
      HE1     HGP1  0.3180   3
      CE2   CG2R51  0.1320   3
      SUL   SG2R50  0.0070   3
      CZ2   CG2R51 -0.2350   3
      HZ2    HGR51  0.2070   3
      CZ3   CG2R51 -0.2660   3
      HZ3    HGR52  0.1890   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   SUL
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CZ2   HZ2
      CZ3   HZ3
      SUL   CZ3
        O     C
       CG   CD1
      CE2   CD2
      CZ2   CZ3
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 3CF ]
; 3-cyano-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61  0.1000   6
       CH    CG1N1  0.3600   6
       NJ    NG1T1 -0.4600   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61 -0.1150   8
       HZ    HGR61  0.1150   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1    CH
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
      CD2   CE2
      CE1    CZ
       CH    NJ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 3FG ]
; (2s)-amino(3,5-dihydroxyphenyl)-ethanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.0000   2
      CG1   CG2R61 -0.1150   3
      HG1    HGR61  0.1150   3
      CG2   CG2R61 -0.1150   4
      HG2    HGR61  0.1150   4
       CZ   CG2R61 -0.1150   5
       HZ    HGR61  0.1150   5
      CD1   CG2R61  0.1100   6
      OD1    OG311 -0.5300   6
      HD1     HGP1  0.4200   6
      CD2   CG2R61  0.1100   7
      OD2    OG311 -0.5300   7
      HD2     HGP1  0.4200   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG1
      CG1   HG1
      CG2   HG2
      CG2   CD2
       CZ    HZ
       CZ   CD1
      CD1   OD1
      OD1   HD1
      CD2   OD2
      OD2   HD2
        O     C
       CB   CG2
      CD2    CZ
      CG1   CD1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 3GL ]
; 4-hydroxy-glutamic-acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG311  0.0350   3
       HG     HGA1  0.0900   3
       OH    OG311 -0.7290   3
       HH     HGP1  0.4200   3
       CD    CG2O3  0.5760   3
      OE1    OG2D2 -0.6960   3
      OE2    OG2D2 -0.6960   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG    HG
       CG    OH
       CG    CD
       OH    HH
       CD   OE2
        O     C
       CD   OE1
  [ impropers ]
       CD   OE1   OE2    CG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 4CF ]
; 4-cyano-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0020   3
      CD1   CG2R61 -0.1220   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.1220   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1030   3
      HE1    HGR61  0.1150   3
      CE2   CG2R61 -0.1030   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61  0.0950   3
       CH    CG1N1  0.3560   3
       NJ    NG1T1 -0.4630   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    CH
        O     C
      CD2   CE2
      CD1    CG
      CE1    CZ
       CH    NJ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 4CY ]
; nitrilo-l-methionine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321  0.0310   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       SD    SG311 -0.0700   3
       CE    CG1N1  0.2780   3
       NZ    NG1T1 -0.4190   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
        O     C
       CE    NZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 4FB ]
; (4S)-4-fluoro-L-proline
  [ atoms ]
        N    NG2S0 -0.2650   1
       CA   CG3C51 -0.0470   1
       HA     HGA1  0.0900   1
      CBX   CG3C52 -0.1010   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
      CGX   CG3C51  0.0440   1
       HG     HGA6  0.0990   1
      FGX     FGA1 -0.2070   1
      CDX   CG3C52  0.0270   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    CA
        N   CDX
       CA    HA
       CA   CBX
       CA     C
      CBX   HB1
      CBX   HB2
      CBX   CGX
      CGX    HG
      CGX   FGX
      CGX   CDX
      CDX   HD1
      CDX   HD2
        C    +N
        C     O
  [ impropers ]
        C    CA    +N     O
        N    -C    CA   CDX

[ 4FW ]
; 4-fluoro-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0140   3
      CD1   CG2R51 -0.0580   3
      HD1    HGR52  0.1330   3
      CD2   CG2RC0 -0.0220   3
      NE1   NG2R51 -0.3810   3
      HE1     HGP1  0.3160   3
      CE2   CG2RC0  0.2740   3
      CE3   CG2R66  0.0780   3
      FE3     FGR1 -0.1510   3
      CZ2   CG2R61 -0.2190   3
      HZ2    HGR61  0.1630   3
      CZ3   CG2R61 -0.1980   3
      HZ3    HGR62  0.1650   3
      CH2   CG2R61 -0.2950   3
      HH2    HGR61  0.2090   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   FE3
      CZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2
        O     C
       CG   CD1
      CE3   CZ3
      CH2   CZ2
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 4HH ]
; O-[(S)-hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-(3-oxo-3-[(2-sulfanylethyl)amino]propylamino)butyl]oxyphosphoryl]-L-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.5700   2
        P      PG1  1.5000   2
      O1P    OG2P1 -0.7800   2
      O2P    OG2P1 -0.7800   2
      O3P    OG303 -0.5700   2
       CJ    CG321 -0.0800   2
      HJ1     HGA2  0.0900   2
      HJ2     HGA2  0.0900   2
       CK    CG301  0.0000   3
      CL1    CG331 -0.2700   4
     HL11     HGA3  0.0900   4
     HL12     HGA3  0.0900   4
     HL13     HGA3  0.0900   4
      CL2    CG331 -0.2700   5
     HL21     HGA3  0.0900   5
     HL22     HGA3  0.0900   5
     HL23     HGA3  0.0900   5
       CM    CG311  0.1880   6
       HM     HGA1  0.0900   6
       OM    OG311 -0.6070   6
      HOM     HGP1  0.2850   6
      CL3    CG2O1  0.5800   6
       ON    OG2D1 -0.4770   6
       NN    NG2S1 -0.5680   6
      HN2     HGP1  0.3120   6
       CO    CG321  0.0170   6
      HO1     HGA2  0.0900   6
      HO2     HGA2  0.0900   6
       CP    CG321 -0.1800   7
      HP1     HGA2  0.0900   7
      HP2     HGA2  0.0900   7
       CQ    CG2O1  0.5100   8
       OR    OG2D1 -0.5100   8
       NR    NG2S1 -0.4700   8
       HR     HGP1  0.3100   8
       CS    CG321 -0.0200   8
      HS1     HGA2  0.0900   8
      HS2     HGA2  0.0900   8
       CX    CG321 -0.1100   9
      HX1     HGA2  0.0900   9
      HX2     HGA2  0.0900   9
       SU    SG311 -0.2300   9
       HU     HGP3  0.1600   9
        C        C  0.5100  10
        O        O -0.5100  10
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG     P
        P   O1P
        P   O3P
      O3P    CJ
       CJ   HJ1
       CJ   HJ2
       CJ    CK
       CK   CL1
       CK   CL2
       CK    CM
      CL1  HL11
      CL1  HL12
      CL1  HL13
      CL2  HL21
      CL2  HL22
      CL2  HL23
       CM    HM
       CM    OM
       CM   CL3
       OM   HOM
      CL3    NN
       NN   HN2
       NN    CO
       CO   HO1
       CO   HO2
       CO    CP
       CP   HP1
       CP   HP2
       CP    CQ
       CQ    NR
       NR    HR
       NR    CS
       CS   HS1
       CS   HS2
       CS    CX
       CX   HX1
       CX   HX2
       CX    SU
       SU    HU
        O     C
        P   O2P
      CL3    ON
       CQ    OR
  [ impropers ]
      CL3    CM    NN    ON
       CQ    CP    NR    OR
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 4HMP ]
; 4-hydroxymethyl-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.0000   8
       CH    CG321  0.0500   9
      HH1     HGA2  0.0900   9
      HH2     HGA2  0.0900   9
       OJ    OG311 -0.6500   9
       HJ     HGP1  0.4200   9
        C        C  0.5100  10
        O        O -0.5100  10
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    CH
       CH   HH1
       CH   HH2
       CH    OJ
       OJ    HJ
        O     C
       CG   CD1
      CD2   CE2
      CE1    CZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 4HT ]
; 4-hydroxy-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.0170   3
      CD1   CG2R51 -0.0440   3
      HD1    HGR52  0.1200   3
      CD2   CG2RC0  0.0950   3
      NE1   NG2R51 -0.4080   3
      HE1     HGP1  0.3220   3
      CE2   CG2RC0  0.2440   3
      CZ2   CG2R61 -0.2970   3
      HZ2    HGR61  0.1770   3
      CE3   CG2R61  0.0300   3
      OE3    OG311 -0.4840   3
      HE3     HGP1  0.3460   3
      CZ3   CG2R61 -0.3000   3
      HZ3    HGR61  0.2270   3
      CH2   CG2R61 -0.2450   3
      HH2    HGR61  0.2000   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CZ2   HZ2
      CE3   OE3
      OE3   HE3
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 4IN ]
; 4-amino-l-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.0140   3
      CD1   CG2R51 -0.0980   3
      HD1    HGR52  0.1410   3
      CD2   CG2RC0  0.1420   3
      NE1   NG2R51 -0.4790   3
      HE1     HGP1  0.3500   3
      CE2   CG2RC0  0.2340   3
      CZ2   CG2R61 -0.3130   3
      HZ2    HGR61  0.1750   3
      CZ3   CG2R61 -0.2360   3
      HZ3    HGR61  0.1790   3
      CE3   CG2R61  0.0490   3
      NZ1    NG2S3 -0.8580   3
     HZ11     HGP4  0.3650   3
     HZ12     HGP4  0.3650   3
      CH2   CG2R61 -0.2060   3
      HH2    HGR61  0.1760   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CE3   NZ1
      NZ1  HZ11
      NZ1  HZ12
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
      NZ1  HZ12  HZ11   CE3
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 4PH ]
; 4-methyl-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.0000   8
       CH    CG331 -0.2700   9
      HH1     HGA3  0.0900   9
      HH2     HGA3  0.0900   9
      HH3     HGA3  0.0900   9
        C        C  0.5100  10
        O        O -0.5100  10
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    CH
       CH   HH1
       CH   HH2
       CH   HH3
        O     C
       CG   CD1
      CD2   CE2
      CE1    CZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 5CS ]
; 2-amino-3-(cystein-S-yl)-isoxazolidin-5-yl-acetic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0880   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1880   2
       CD   CG3C51  0.1700   2
       HD     HGA1  0.0900   2
       NX   NG3C51 -0.3120   2
       HX     HGP1  0.2640   2
       OF   OG3C51 -0.2080   2
       CE   CG3C52 -0.1340   2
      HE1     HGA2  0.0900   2
      HE2     HGA2  0.0900   2
       CF   CG3C51  0.0180   2
       HF     HGA1  0.0900   2
       CI    CG314  0.2620   2
       HI     HGA1  0.0900   2
       NI    NG3P3 -0.1620   2
      HN1     HGP2  0.2590   2
      HN2     HGP2  0.2590   2
      HN3     HGP2  0.2590   2
       CJ    CG2O3  0.0950   2
      OJ1    OG2D2 -0.5620   2
      OJ2    OG2D2 -0.5620   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD    HD
       CD    NX
       CD    CE
       NX    HX
       NX    OF
       OF    CF
       CE   HE1
       CE   HE2
       CE    CF
       CF    HF
       CF    CI
       CI    HI
       CI    NI
       CI    CJ
       NI   HN1
       NI   HN2
       NI   HN3
       CJ   OJ1
        O     C
       CJ   OJ2
  [ impropers ]
       CJ   OJ2   OJ1    CI
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 5CT ]
; hypusine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG324  0.1970   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG3P2 -0.3940   5
      HZ1     HGP2  0.3200   5
      HZ2     HGP2  0.3200   5
       C1    CG324  0.1970   5
      H11     HGA2  0.0900   5
      H12     HGA2  0.0900   5
       C2    CG311  0.1400   6
       H2     HGA1  0.0900   6
       O1    OG311 -0.6500   6
      HO1     HGP1  0.4200   6
       C3    CG321 -0.1800   7
      H31     HGA2  0.0900   7
      H32     HGA2  0.0900   7
       C4    CG324  0.1300   8
      H41     HGA2  0.0900   8
      H42     HGA2  0.0900   8
       N1    NG3P3 -0.3000   8
      HN1     HGP2  0.3300   8
      HN2     HGP2  0.3300   8
      HN3     HGP2  0.3300   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   HZ1
       NZ   HZ2
       NZ    C1
       C1   H11
       C1   H12
       C1    C2
       C2    H2
       C2    O1
       C2    C3
       O1   HO1
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    N1
       N1   HN1
       N1   HN2
       N1   HN3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 6CL ]
; 6-carboxylysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.0950   3
      HG2     HGA2  0.0900   3
      HG1     HGA2  0.0900   3
       CD    CG321 -0.2530   3
      HD1     HGA2  0.0900   3
      HD2     HGA2  0.0900   3
       CE    CG314  0.1290   3
       HE     HGA1  0.0900   3
       CZ    CG2O3  0.3740   3
       NZ    NG3P3 -0.3390   3
      HZ1     HGP2  0.2100   3
      HZ3     HGP2  0.2100   3
      HZ2     HGP2  0.2100   3
      OH1    OG2D2 -0.4480   3
      OH2    OG2D2 -0.4480   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE    HE
       CE    CZ
       CE    NZ
       CZ   OH1
       NZ   HZ1
       NZ   HZ3
       NZ   HZ2
        O     C
       CZ   OH2
  [ impropers ]
       CZ   OH2   OH1    CE
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 6V1 ]
; (2~R)-2-azanyl-3-[(3~R)-1-ethyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanyl-propanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0530   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1490   2
       C1   CG3C51  0.0140   2
       H1     HGA1  0.0900   2
       C2   CG2R53  0.3770   2
       O7    OG2D1 -0.4280   2
       C5   CG3C52 -0.1090   2
      H51     HGA2  0.0900   2
      H52     HGA2  0.0900   2
       C4   CG2R53  0.2750   2
       O8    OG2D1 -0.4230   2
       N3   NG2R53 -0.1120   2
       C6    CG321  0.0120   2
      H61     HGA2  0.0900   2
      H62     HGA2  0.0900   2
       C3    CG331 -0.3040   3
      H31     HGA3  0.0900   3
      H32     HGA3  0.0900   3
      H33     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    C1
       C1    H1
       C1    C2
       C1    C5
       C2    N3
       C5   H51
       C5   H52
       C5    C4
       C4    N3
       N3    C6
       C6   H61
       C6   H62
       C6    C3
       C3   H31
       C3   H32
       C3   H33
        O     C
       C2    O7
       C4    O8
  [ impropers ]
       C2    C1    N3    O7
       C4    C5    N3    O8
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ 8LJ ]
; (2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid
  [ atoms ]
        N    NG2S0 -0.2290   1
       CA   CG3C51  0.0650   1
       HA     HGA1  0.0900   1
       CB   CG2R51 -0.3800   1
       HB    HGR51  0.2840   1
       CG   CG2R51 -0.3580   1
       HG    HGR51  0.2730   1
       CD   CG3C52  0.0750   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    CA
        N    CD
       CA    HA
       CA    CB
       CA     C
       CB    HB
       CG    HG
       CG    CD
       CD   HD1
       CD   HD2
        C    +N
        C     O
       CB    CG
  [ impropers ]
        C    CA    +N     O
        N    -C    CA    CD

[ 9R1 ]
; (2S)-2-aminooctanedioic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.1800   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       CZ    CG321 -0.2800   6
      HZ1     HGA2  0.0900   6
      HZ2     HGA2  0.0900   6
       CN    CG2O3  0.6200   6
      ON1    OG2D2 -0.7600   6
      ON2    OG2D2 -0.7600   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    CZ
       CZ   HZ1
       CZ   HZ2
       CZ    CN
       CN   ON2
        O     C
       CN   ON1
  [ impropers ]
       CN   ON2   ON1    CZ
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ AA4 ]
; 2-amino-5-hydroxypentanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   2
      HG1     HGA2  0.0900   2
      HG2     HGA2  0.0900   2
       CD    CG321  0.0500   3
      HD2     HGA2  0.0900   3
      HD1     HGA2  0.0900   3
       OE    OG311 -0.6500   3
       HE     HGP1  0.4200   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD2
       CD   HD1
       CD    OE
       OE    HE
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ABA ]
; 2-aminobutyric acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG331 -0.2700   3
      HG1     HGA3  0.0900   3
      HG2     HGA3  0.0900   3
      HG3     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG   HG3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ACZ ]
; cis-amiclenomycin
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG311  0.1550   4
       HD     HGA1  0.0900   4
      CE1    CG2D1 -0.1320   4
     HE11     HGA4  0.1650   4
      CE2    CG2D1 -0.1320   4
     HE22     HGA4  0.1650   4
      CZ1    CG2D1 -0.2310   4
     HZ11     HGA4  0.1270   4
      CZ2    CG2D1 -0.2310   4
     HZ22     HGA4  0.1270   4
       CH    CG314  0.2410   4
       HH     HGA1  0.0900   4
       NJ    NG3P3 -0.4090   4
      HJ1     HGP2  0.3250   4
      HJ2     HGP2  0.3250   4
      HJ3     HGP2  0.3250   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD    HD
       CD   CE1
       CD   CE2
      CE1  HE11
      CE2  HE22
      CZ1  HZ11
      CZ1    CH
      CZ2  HZ22
      CZ2    CH
       CH    HH
       CH    NJ
       NJ   HJ1
       NJ   HJ2
       NJ   HJ3
        O     C
      CE1   CZ1
      CE2   CZ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ AGM ]
; 5-methyl-arginine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG314  0.3410   4
       HD     HGA1  0.0900   4
      NE1    NG2P1 -0.6200   4
      HE1     HGP2  0.3560   4
      CE2    CG331 -0.2630   4
     HE21     HGA3  0.0900   4
     HE22     HGA3  0.0900   4
     HE23     HGA3  0.0900   4
       CZ    CG2N1  0.7060   4
      NH2    NG2P1 -0.7060   4
     HH22     HGP2  0.3850   4
     HH21     HGP2  0.3850   4
      NH1    NG2P1 -0.7060   4
     HH12     HGP2  0.3810   4
     HH11     HGP2  0.3810   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD    HD
       CD   NE1
       CD   CE2
      NE1   HE1
      NE1    CZ
      CE2  HE21
      CE2  HE22
      CE2  HE23
       CZ   NH2
      NH2  HH22
      NH2  HH21
      NH1  HH12
      NH1  HH11
        O     C
       CZ   NH1
  [ impropers ]
       CZ   NH1   NE1   NH2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ AGT ]
; S-(S)-amino[(4-aminobutyl)amino]methyl-L-cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0630   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.2150   2
       CZ    CG314  0.4240   2
       HZ     HGA1  0.1590   2
      NH2    NG3P3 -0.4320   2
     HH21     HGP2  0.3000   2
     HH22     HGP2  0.3000   2
     HH23     HGP2  0.3000   2
       NE    NG311 -0.6720   2
       HE   HGPAM1  0.3400   2
       CD    CG321  0.0730   2
      HD1     HGA2  0.0900   2
      HD2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CK    CG321 -0.1800   4
      HK1     HGA2  0.0900   4
      HK2     HGA2  0.0900   4
       CJ    CG324  0.2100   5
      HJ1     HGA2  0.0500   5
      HJ2     HGA2  0.0500   5
       NB    NG3P3 -0.3000   5
     HBN1     HGP2  0.3300   5
     HBN2     HGP2  0.3300   5
     HBN3     HGP2  0.3300   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CZ
       CZ    HZ
       CZ   NH2
       CZ    NE
      NH2  HH21
      NH2  HH22
      NH2  HH23
       NE    HE
       NE    CD
       CD   HD1
       CD   HD2
       CD    CG
       CG   HG1
       CG   HG2
       CG    CK
       CK   HK1
       CK   HK2
       CK    CJ
       CJ   HJ1
       CJ   HJ2
       CJ    NB
       NB  HBN1
       NB  HBN2
       NB  HBN3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ AHB ]
; beta-hydroxyasparagine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.2090   2
       HB     HGA1  0.0900   2
       OB    OG311 -0.6090   2
      HOB     HGP1  0.3080   2
       CG    CG2O1  0.4950   2
      OD1    OG2D1 -0.4710   2
      ND2    NG2S2 -0.6880   2
     HD21     HGP1  0.3330   2
     HD22     HGP1  0.3330   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB    OB
       CB    CG
       OB   HOB
       CG   ND2
      ND2  HD21
      ND2  HD22
        O     C
       CG   OD1
  [ impropers ]
       CG    CB   ND2   OD1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ AHP ]
; 2-aminoheptanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.1800   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       CZ    CG331 -0.2700   6
      HZ1     HGA3  0.0900   6
      HZ2     HGA3  0.0900   6
      HZ3     HGA3  0.0900   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ AIB ]
; 2-Aminoisobutyric acid (AIB), alpha-methy amino acid, kevo
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA       CT  0.1600   1
      CB1      CT3 -0.2700   2
     HB11      HA3  0.0900   2
     HB12      HA3  0.0900   2
     HB13      HA3  0.0900   2
      CB2      CT3 -0.2700   3
     HB21      HA3  0.0900   3
     HB22      HA3  0.0900   3
     HB23      HA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    HN
        N    CA
       CA     C
        C    +N
       CA   CB1
      CB1  HB11
      CB1  HB12
      CB1  HB13
       CA   CB2
      CB2  HB21
      CB2  HB22
      CB2  HB23
        C     O
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ AIBD ]
; 2-Aminoisobutyric acid (AIB) dipeptide, kevo
  [ atoms ]
       C1      CT3 -0.2700   1
      H11      HA3  0.0900   1
      H12      HA3  0.0900   1
      H13      HA3  0.0900   1
       C2        C  0.5100   2
       O2        O -0.5100   2
       N3      NH1 -0.4700   3
       H3        H  0.3100   3
       C4       CT  0.1600   3
      C41      CT3 -0.2700   4
     H411      HA3  0.0900   4
     H412      HA3  0.0900   4
     H413      HA3  0.0900   4
      C42      CT3 -0.2700   5
     H421      HA3  0.0900   5
     H422      HA3  0.0900   5
     H423      HA3  0.0900   5
       C5        C  0.5100   6
       O5        O -0.5100   6
       N6      NH1 -0.4700   7
       H6        H  0.3100   7
       C7      CT3 -0.1100   7
      H71      HA3  0.0900   7
      H72      HA3  0.0900   7
      H73      HA3  0.0900   7
  [ bonds ]
       C1    C2
       C1   H11
       C1   H12
       C1   H13
       C2    N3
       C2    O2
       N3    C4
       N3    H3
       C4    C5
       C4   C41
       C4   C42
       C5    O5
      C41  H411
      C41  H412
      C41  H413
      C42  H421
      C42  H422
      C42  H423
       C5    N6
       N6    C7
       N6    H6
       C7   H71
       C7   H72
       C7   H73
  [ impropers ]
       C2    C1    N3    O2
       N3    C2    C4    H3
       C5    C4    N6    O5
       N6    C5    C7    H6
  [ cmap ]
       C2    N3    C4    C5    N6

[ ALC ]
; 3-cyclohexyl-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG311 -0.0900   3
       HG     HGA1  0.0900   3
      CD1    CG321 -0.1800   4
     HD11     HGA2  0.0900   4
     HD12     HGA2  0.0900   4
      CD2    CG321 -0.1800   5
     HD21     HGA2  0.0900   5
     HD22     HGA2  0.0900   5
      CE1    CG321 -0.1800   6
     HE11     HGA2  0.0900   6
     HE12     HGA2  0.0900   6
      CE2    CG321 -0.1800   7
     HE21     HGA2  0.0900   7
     HE22     HGA2  0.0900   7
       CZ    CG321 -0.1800   8
      HZ1     HGA2  0.0900   8
      HZ2     HGA2  0.0900   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1   CE1
      CD2  HD21
      CD2  HD22
      CD2   CE2
      CE1  HE11
      CE1  HE12
      CE1    CZ
      CE2  HE21
      CE2  HE22
      CE2    CZ
       CZ   HZ1
       CZ   HZ2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ALN ]
; 1-naphthyl-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.0000   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61  0.0000   6
      CH1   CG2R61 -0.1150   7
      HH1    HGR61  0.1150   7
      CE2   CG2R61 -0.1150   8
      HE2    HGR61  0.1150   8
      CH2   CG2R61 -0.1150   9
      HH2    HGR61  0.1150   9
       CZ   CG2R61 -0.1150  10
       HZ    HGR61  0.1150  10
      CJ1   CG2R61 -0.1150  11
      HJ1    HGR61  0.1150  11
      CJ2   CG2R61 -0.1150  12
      HJ2    HGR61  0.1150  12
        C        C  0.5100  13
        O        O -0.5100  13
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
      CD1   CH1
      CD2   HD2
      CD2   CE2
      CE1   CH2
      CE1    CZ
      CH1   HH1
      CE2   HE2
      CH2   HH2
       CZ    HZ
      CJ1   HJ1
      CJ1   CJ2
      CJ2   HJ2
        O     C
      CH1   CJ1
      CD1   CE1
      CJ2   CH2
       CG   CD2
       CZ   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ALO ]
; allo-threonine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.1400   2
       HB     HGA1  0.0900   2
      OG1    OG311 -0.6500   2
      HG1     HGP1  0.4200   2
      CG2    CG331 -0.2700   2
     HG21     HGA3  0.0900   2
     HG22     HGA3  0.0900   2
     HG23     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   OG1
       CB   CG2
      OG1   HG1
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ALS ]
; (3S)-3-(sulfooxy)-L-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.0590   2
       HB     HGA1  0.0900   2
       OG    OG311 -0.5850   2
       HG     HGP1  0.3990   2
      OS1    OG303 -0.2850   2
        S    SG3O1  0.8730   2
      OS2    OG2P1 -0.5170   2
      OS3    OG2P1 -0.5170   2
      OS4    OG2P1 -0.5170   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB    OG
       CB   OS1
       OG    HG
      OS1     S
        S   OS4
        O     C
        S   OS2
        S   OS3
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ALY ]
; acetylated Lysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1800   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       CE      CT2 -0.0200   5
      HE1      HA2  0.0900   5
      HE2      HA2  0.0900   5
       NZ      NH1 -0.4700   5
      HZ1        H  0.3100   5
       CH        C  0.5100   6
       OH        O -0.5100   6
      CH3      CT3 -0.2700   7
     HH31      HA3  0.0900   7
     HH32      HA3  0.0900   7
     HH33      HA3  0.0900   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       CE    CD
       NZ    CE
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       CE   HE1
       CE   HE2
        O     C
       NZ   HZ1
       NZ    CH
       CH    OH
       CH   CH3
      CH3  HH31
      CH3  HH32
      CH3  HH33
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       NZ    CH    CE   HZ1
       CH   CH3    NZ    OH
  [ cmap ]
       -C     N    CA     C    +N

[ ANTH ]
; 3-(9-anthryl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61  0.0000   3
      CD2   CG2R61  0.0000   3
      CE1   CG2R61  0.0000   3
      CF1   CG2R61 -0.1150   4
      HF1    HGR61  0.1150   4
      CE2   CG2R61  0.0000   5
      CH1   CG2R61 -0.1150   6
      HH1    HGR61  0.1150   6
      CF2   CG2R61 -0.1150   7
      HF2    HGR61  0.1150   7
       CZ   CG2R61 -0.1150   8
       HZ    HGR61  0.1150   8
      CJ1   CG2R61 -0.1150   9
      HJ1    HGR61  0.1150   9
      CH2   CG2R61 -0.1150  10
      HH2    HGR61  0.1150  10
      CM1   CG2R61 -0.1150  11
      HM1    HGR61  0.1150  11
      CJ2   CG2R61 -0.1150  12
      HJ2    HGR61  0.1150  12
      CM2   CG2R61 -0.1150  13
      HM2    HGR61  0.1150  13
        C        C  0.5100  14
        O        O -0.5100  14
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
      CD1   CE1
      CD2   CE2
      CD2   CH1
      CE1    CZ
      CF1   HF1
      CF1   CJ1
      CE2   CH2
      CH1   HH1
      CF2   HF2
      CF2   CJ2
       CZ    HZ
      CJ1   HJ1
      CH2   HH2
      CM1   HM1
      CM1   CM2
      CJ2   HJ2
      CM2   HM2
        O     C
      CJ1   CJ2
      CF1   CD1
      CF2   CE1
       CG   CD2
       CZ   CE2
      CH1   CM1
      CH2   CM2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ APD ]
; 3-Methyl-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CD1   CG2R61 -0.1150   5
      HD1    HGR61  0.1150   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
      CE1   CG2R61  0.0000   7
       CZ   CG2R61 -0.1150   8
       HZ    HGR61  0.1150   8
       CH    CG331 -0.2700   9
      HH1     HGA3  0.0900   9
      HH2     HGA3  0.0900   9
      HH3     HGA3  0.0900   9
        C        C  0.5100  10
        O        O -0.5100  10
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD2   HD2
      CD1   HD1
      CD1   CE1
      CE2   HE2
      CE2    CZ
      CE1    CH
       CZ    HZ
       CH   HH1
       CH   HH2
       CH   HH3
        O     C
       CG   CD1
      CD2   CE2
      CE1    CZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ APK ]
; 5'-O-[(S)-{[(5S)-5-amino-6-oxohexyl]amino}(hydroxy)phosphoryl]adenosine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.2560   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0500   4
      HE1     HGA2  0.0900   4
      HE2     HGA2  0.0900   4
       NZ    NG2S3 -0.7460   4
       HZ     HGP1  0.3300   4
        P      PG1  1.2870   4
      O1P    OG2P1 -0.7850   4
      O2P    OG2P1 -0.7850   4
      O5'    OG303 -0.4630   4
      C5'    CG321 -0.0730   4
     H5'1     HGA2  0.0900   4
     H5'2     HGA2  0.0900   4
      O4'   OG3C51 -0.4680   5
      C4'   CG3C51  0.1350   5
      H4'     HGA1  0.0900   5
      C3'   CG3C51  0.1440   5
      H3'     HGA1  0.0900   5
      O3'    OG311 -0.6490   5
     HO3'     HGP1  0.4200   5
      C2'   CG3C51  0.1410   5
      H2'     HGA1  0.0900   5
      O2'    OG311 -0.6490   5
     HO2'     HGP1  0.4200   5
      C1'   CG3C51  0.1410   5
      H1'     HGA1  0.0900   5
       N9   NG2R51 -0.0510   5
       C8   CG2R53  0.3400   5
       H8    HGR52  0.1400   5
       N7   NG2R50 -0.7090   5
       C5   CG2RC0  0.2810   5
       C4   CG2RC0  0.4270   5
       N3   NG2R62 -0.7520   5
       C2   CG2R64  0.4990   5
      HC2    HGR62  0.1260   5
       N1   NG2R62 -0.7400   5
       C6   CG2R64  0.4550   5
       N6    NG2S3 -0.7720   5
     HN61     HGP4  0.3810   5
     HN62     HGP4  0.3810   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ     P
        P   O1P
        P   O2P
        P   O5'
      O5'   C5'
      C5'  H5'1
      C5'  H5'2
      C5'   C4'
      O4'   C4'
      O4'   C1'
      C4'   H4'
      C4'   C3'
      C3'   H3'
      C3'   O3'
      C3'   C2'
      O3'  HO3'
      C2'   H2'
      C2'   O2'
      C2'   C1'
      O2'  HO2'
      C1'   H1'
      C1'    N9
       N9    C8
       N9    C4
       C8    H8
       N7    C5
       C5    C6
       C4    N3
       C2   HC2
       C2    N1
       C6    N6
       N6  HN61
       N6  HN62
        O     C
       N1    C6
       C2    N3
       C4    C5
       C8    N7
  [ impropers ]
       C6    C5    N1    N6
       N6  HN62  HN61    C6
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ APM ]
; m-amidinophenyl-3-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
       CZ   CG2R61 -0.1150   6
       HZ    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
      CE1   CG2R61  0.1900   8
       CH    CG2N2  0.7300   8
      NJ1    NG2P1 -0.6000   8
     HJ12     HGP2  0.3200   8
     HJ11     HGP2  0.3200   8
      NJ2    NG2P1 -0.6000   8
     HJ21     HGP2  0.3200   8
     HJ22     HGP2  0.3200   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
       CZ    HZ
       CZ   CE2
      CE2   HE2
      CE1    CH
       CH   NJ2
      NJ1  HJ12
      NJ1  HJ11
      NJ2  HJ21
      NJ2  HJ22
        O     C
       CG   CD1
      CE1    CZ
      CD2   CE2
       CH   NJ1
  [ impropers ]
       CH   NJ1   NJ2   CE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ARO ]
; c-gamma-hydroxy arginine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG311  0.2730   3
       HG     HGA1  0.0900   3
       OH    OG311 -0.5960   3
       HH     HGP1  0.3850   3
       CD    CG324  0.0640   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       NE    NG2P1 -0.6810   4
       HE     HGP2  0.4110   4
       CZ    CG2N1  0.7460   4
      NH1    NG2P1 -0.6890   4
     HH11     HGP2  0.3770   4
     HH12     HGP2  0.3770   4
      NH2    NG2P1 -0.6890   4
     HH21     HGP2  0.3760   4
     HH22     HGP2  0.3760   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG    OH
       CG    CD
       OH    HH
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ   NH2
      NH1  HH11
      NH1  HH12
      NH2  HH21
      NH2  HH22
        O     C
       CZ   NH1
  [ impropers ]
       CZ   NH1   NH2    NE
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ AS2 ]
; (2r)-2-amino-4-oxobutanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0700   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG2O4  0.2000   2
       HG    HGR52  0.0900   2
       OG    OG2D1 -0.4000   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
        O     C
       CG    OG
  [ impropers ]
       CG    CB    OG    HG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ASB ]
; aspartic acid-4-carboxymethyl ester
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.3400   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG2O2  0.8260   2
      OD2    OG2D1 -0.5500   2
      OD1    OG302 -0.3790   2
       C2    CG321 -0.1000   2
     HC21     HGA2  0.0900   2
     HC22     HGA2  0.0900   2
       C1    CG2O3  0.5970   2
       O1    OG2D2 -0.7070   2
       O2    OG2D2 -0.7070   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   OD1
      OD1    C2
       C2  HC21
       C2  HC22
       C2    C1
       C1    O1
        O     C
       C1    O2
       CG   OD2
  [ impropers ]
       CG    CB   OD2   OD1
       C1    O1    O2    C2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ASL ]
; aspartic acid-4-carboxyethyl ester
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2200   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG2O2  0.9000   2
      OD2    OG2D1 -0.6300   2
      OD1    OG302 -0.4900   2
       C2    CG311  0.0700   2
       H2     HGA1  0.0900   2
       C1    CG2O3  0.6200   2
       O1    OG2D2 -0.7600   2
       O2    OG2D2 -0.7600   2
       C3    CG331 -0.2700   3
      H31     HGA3  0.0900   3
      H32     HGA3  0.0900   3
      H33     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   OD1
      OD1    C2
       C2    H2
       C2    C1
       C2    C3
       C1    O1
       C3   H31
       C3   H32
       C3   H33
        O     C
       CG   OD2
       C1    O2
  [ impropers ]
       CG    CB   OD2   OD1
       C1    O2    O1    C2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ASPM ]
; alpha-methyl amino acid, asparate
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA       CT  0.1600   1
      CB1      CT3 -0.2700   2
      HB1      HA3  0.0900   2
      HB2      HA3  0.0900   2
      HB3      HA3  0.0900   2
      CB2     CT2A -0.2800   3
      HB4      HA2  0.0900   3
      HB5      HA2  0.0900   3
       CG       CC  0.6200   3
      OD1       OC -0.7600   3
      OD2       OC -0.7600   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
      CB2    CA
       CG   CB2
      OD2    CG
      CB2   HB4
      CB2   HB5
        N    HN
        N    CA
        C    CA
        C    +N
       CA   CB1
      CB1   HB1
      CB1   HB2
      CB1   HB3
        O     C
       CG   OD1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CG   CB2   OD2   OD1
  [ cmap ]
       -C     N    CA     C    +N

[ AYA ]
; N-acetylalanine
  [ atoms ]
       CM    CG331 -0.2700   1
      HM1     HGA3  0.0900   1
      HM2     HGA3  0.0900   1
      HM3     HGA3  0.0900   1
       CT    CG2O1  0.5100   2
       OT    OG2D1 -0.5100   2
        N    NG2S1 -0.4700   3
      HN1     HGP1  0.3100   3
       CA    CG311  0.0700   3
       HA     HGA1  0.0900   3
       CB    CG331 -0.2700   4
      HB1     HGA3  0.0900   4
      HB2     HGA3  0.0900   4
      HB3     HGA3  0.0900   4
        C    CG2O1  0.5100   5
        O    OG2D1 -0.5100   5
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       CM    CT
       CT     N
        N   HN1
        N    CA
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB   HB3
        C    +N
        C     O
       CT    OT
  [ impropers ]
       CT    CM     N    OT
        C    CA    +N     O

[ AZDA ]
; azido-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.1170   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG    NG1T1 -0.5250   2
       ND    NG1T1  0.4890   2
       NE    NG1T1 -0.2610   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    NG
        O     C
       NG    ND
       ND    NE
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ AZH ]
; azidohomoalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321  0.1170   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       ND    NG1T1 -0.5250   3
       NE    NG1T1  0.4890   3
       NZ    NG1T1 -0.2610   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    ND
        O     C
       ND    NE
       NE    NZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ B2H ]
; Chromophore (Thr, Trp, Gly)
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
      CA1    CG311  0.1110   1
      HA1     HGA1  0.0900   1
      CB1    CG311  0.1400   1
      HB1     HGA1  0.0900   1
      OG1    OG311 -0.6600   1
      HG1     HGP1  0.4300   1
      CG1    CG331 -0.2700   1
     HG11     HGA3  0.0900   1
     HG12     HGA3  0.0900   1
     HG13     HGA3  0.0900   1
       C1   CG2R53  0.3790   1
       N2   NG2R50 -0.7000   1
       N3   NG2R51 -0.0400   1
      CA2   CG2R51  0.1650   1
       C2   CG2R51  0.1040   1
       O2    OG311 -0.5040   1
       HO     HGP1  0.4320   1
      CB2    CG321 -0.1800   1
     HB21     HGA2  0.0900   1
     HB22     HGA2  0.0900   1
      CA3    CG321 -0.0570   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
      CG2   CG2R51 -0.0300   2
      CD1   CG2R51 -0.1500   2
      HD1    HGR52  0.2200   2
      NE1   NG2R51 -0.5100   2
     HNE1     HGP1  0.3700   2
      CE2   CG2RC0  0.2400   2
      CZ2   CG2R61 -0.2700   2
      HZ2    HGR61  0.1600   2
      CH2   CG2R61 -0.1400   2
      HH2    HGR61  0.1400   2
      CZ3   CG2R61 -0.2000   2
      HZ3    HGR61  0.1400   2
      CE3   CG2R61 -0.2500   2
      HE3    HGR61  0.1700   2
      CD2   CG2RC0  0.1100   2
        C    CG2O1  0.5100   3
        O    OG2D1 -0.5100   3
  [ bonds ]
        N    HN
        N   CA1
      CA1   HA1
      CA1   CB1
      CA1    C1
      CB1   HB1
      CB1   OG1
      CB1   CG1
      OG1   HG1
      CG1  HG11
      CG1  HG12
      CG1  HG13
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
      CA2   CB2
       C2    O2
       O2    HO
      CB2  HB21
      CB2  HB22
      CB2   CG2
      CA3  HA31
      CA3  HA32
      CA3     C
      CG2   CD2
      CD1   HD1
      CD1   NE1
      NE1  HNE1
      NE1   CE2
      CE2   CZ2
      CZ2   HZ2
      CH2   HH2
      CH2   CZ3
      CZ3   HZ3
      CE3   HE3
      CE3   CD2
        N    -C
        C    +N
        C     O
      CG2   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
       C1    N2
      CA2    C2
  [ impropers ]
        C   CA3    +N     O
        N    -C   CA1    HN

[ B3A ]
; (3S)-3-aminobutanoic acid
  [ atoms ]
        N    NG2S1 -0.4600   1
       HN     HGP1  0.3100   1
       CB    CG311  0.0700   1
       HB     HGA1  0.0900   1
       CG    CG331 -0.2700   1
      HG1     HGA3  0.0900   1
      HG2     HGA3  0.0900   1
      HG3     HGA3  0.0900   1
      CA1    CG321 -0.1900   1
      HA1     HGA2  0.0900   1
      HA2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    HN
        N    CB
       CB    HB
       CB    CG
       CB   CA1
       CG   HG1
       CG   HG2
       CG   HG3
      CA1   HA1
      CA1   HA2
      CA1     C
        N    -C
        C    +N
        C     O
  [ impropers ]
        C   CA1    +N     O
        N    -C    CB    HN

[ B3E ]
; (3S)-3-aminohexanedioic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
       CB    CG311  0.0600   1
       HB     HGA1  0.0900   1
       CG    CG321 -0.1700   1
      HG2     HGA2  0.0900   1
      HG3     HGA2  0.0900   1
       CD    CG321 -0.2300   1
      HD2     HGA2  0.0900   1
      HD3     HGA2  0.0900   1
       CE    CG2O3  0.5700   1
      OF1    OG2D2 -0.7600   1
      OF2    OG2D2 -0.7600   1
      CA1    CG321 -0.1800   1
      HA1     HGA2  0.0900   1
      HA2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    HN
        N    CB
       CB    HB
       CB    CG
       CB   CA1
       CG   HG2
       CG   HG3
       CG    CD
       CD   HD2
       CD   HD3
       CD    CE
       CE   OF2
      CA1   HA1
      CA1   HA2
      CA1     C
        N    -C
        C    +N
        C     O
       CE   OF1
  [ impropers ]
       CE   OF1   OF2    CD
        C   CA1    +N     O
        N    -C    CB    HN

[ B3K ]
; (3S)-3,7-diaminoheptanoic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
       CB    CG311  0.0400   1
       HB     HGA1  0.0900   1
       CG    CG321 -0.1800   1
      HG2     HGA2  0.0900   1
      HG3     HGA2  0.0900   1
       CD    CG321 -0.1700   1
      HD2     HGA2  0.0900   1
      HD3     HGA2  0.0900   1
       CE    CG321 -0.1700   1
      HE2     HGA2  0.0900   1
      HE3     HGA2  0.0900   1
       CF    CG324  0.1400   1
      HF1     HGA2  0.0900   1
      HF2     HGA2  0.0900   1
       NZ    NG3P3 -0.3000   1
     HNZ1     HGP2  0.3300   1
     HNZ2     HGP2  0.3300   1
     HNZ3     HGP2  0.3300   1
      CA1    CG321 -0.1800   1
      HA1     HGA2  0.0900   1
      HA2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    HN
        N    CB
       CB    HB
       CB    CG
       CB   CA1
       CG   HG2
       CG   HG3
       CG    CD
       CD   HD2
       CD   HD3
       CD    CE
       CE   HE2
       CE   HE3
       CE    CF
       CF   HF1
       CF   HF2
       CF    NZ
       NZ  HNZ1
       NZ  HNZ2
       NZ  HNZ3
      CA1   HA1
      CA1   HA2
      CA1     C
        N    -C
        C    +N
        C     O
  [ impropers ]
        C   CA1    +N     O
        N    -C    CB    HN

[ B3S ]
; (3R)-3-amino-4-hydroxybutanoic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
       CB    CG311  0.0400   1
       HB     HGA1  0.0900   1
       CG    CG321  0.0500   1
      HG2     HGA2  0.0900   1
      HG3     HGA2  0.0900   1
       OD    OG311 -0.6200   1
       HD     HGP1  0.4200   1
      CA1    CG321 -0.1800   1
      HA1     HGA2  0.0900   1
      HA2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    HN
        N    CB
       CB    HB
       CB    CG
       CB   CA1
       CG   HG2
       CG   HG3
       CG    OD
       OD    HD
        N    -C
        C    +N
      CA1   HA1
      CA1   HA2
      CA1     C
        C     O
  [ impropers ]
        C   CA1    +N     O
        N    -C    CB    HN

[ B3X ]
; (3S)-3,5-diamino-5-oxopentanoic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
       CB    CG311  0.0400   1
       HB     HGA1  0.0900   1
       CG    CG321 -0.1800   1
      HG2     HGA2  0.0900   1
      HG3     HGA2  0.0900   1
       CD    CG2O1  0.5510   1
      OE1    OG2D1 -0.5510   1
      NE2    NG2S2 -0.6110   1
      HE1     HGP1  0.3200   1
      HE2     HGP1  0.3200   1
      CA1    CG321 -0.1790   1
      HA1     HGA2  0.0900   1
      HA2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    HN
        N    CB
       CB    HB
       CB    CG
       CB   CA1
       CG   HG2
       CG   HG3
       CG    CD
       CD   NE2
      NE2   HE1
      NE2   HE2
      CA1   HA1
      CA1   HA2
      CA1     C
        N    -C
        C    +N
        C     O
       CD   OE1
  [ impropers ]
       CD    CG   NE2   OE1
        C   CA1    +N     O
        N    -C    CB    HN

[ B3Y ]
; (3S)-3-amino-4-(4-hydroxyphenyl)butanoic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
       CB    CG311  0.0400   1
       HB     HGA1  0.0900   1
       CG    CG321 -0.1800   1
      HG2     HGA2  0.0900   1
      HG3     HGA2  0.0900   1
       CD   CG2R61 -0.0060   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.1080   1
       OH    OG311 -0.5300   1
      HOH     HGP1  0.4200   1
      CF1   CG2R61 -0.1090   1
      HF1    HGR61  0.1150   1
      CF2   CG2R61 -0.1090   1
      HF2    HGR61  0.1150   1
      CA1    CG321 -0.1540   1
      HA1     HGA2  0.0900   1
      HA2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    HN
        N    CB
       CB    HB
       CB    CG
       CB   CA1
       CG   HG2
       CG   HG3
       CG    CD
       CD   CE2
      CE1   HE1
      CE1   CF1
      CE2   HE2
       CZ    OH
       CZ   CF2
       OH   HOH
      CF1   HF1
      CF2   HF2
      CA1   HA1
      CA1   HA2
      CA1     C
        N    -C
        C    +N
        C     O
       CD   CE1
       CZ   CF1
      CE2   CF2
  [ impropers ]
        C   CA1    +N     O
        N    -C    CB    HN

[ BB8 ]
; phenylserine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.1100   2
       HB     HGA1  0.0900   2
      OG2    OG311 -0.5750   2
      HG2     HGP1  0.3840   2
      CG1   CG2R61 -0.0370   2
      CD2   CG2R61 -0.1010   2
      HD2    HGR61  0.1150   2
      CD1   CG2R61 -0.1010   2
      HD1    HGR61  0.1150   2
      CE2   CG2R61 -0.1150   3
      HE2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
       CZ   CG2R61 -0.1150   5
       HZ    HGR61  0.1150   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   OG2
       CB   CG1
      OG2   HG2
      CG1   CD2
      CD2   HD2
      CD1   HD1
      CD1   CE1
      CE2   HE2
      CE2    CZ
      CE1   HE1
       CZ    HZ
        O     C
      CG1   CD1
      CD2   CE2
      CE1    CZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ BCS ]
; benzylcysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1780   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1470   2
       CD    CG321  0.1180   2
      HD1     HGA2  0.0900   2
      HD2     HGA2  0.0900   2
       CE   CG2R61 -0.1530   2
      CZ1   CG2R61 -0.1150   3
      HZ1    HGR61  0.1150   3
      CZ2   CG2R61 -0.1150   4
      HZ2    HGR61  0.1150   4
      CH1   CG2R61 -0.1150   5
      HH1    HGR61  0.1150   5
      CH2   CG2R61 -0.1150   6
      HH2    HGR61  0.1150   6
       CJ   CG2R61 -0.1150   7
       HJ    HGR61  0.1150   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   CZ2
      CZ1   HZ1
      CZ1   CH1
      CZ2   HZ2
      CH1   HH1
      CH2   HH2
      CH2    CJ
       CJ    HJ
        O     C
       CE   CZ1
      CH1    CJ
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ BHD ]
; beta-hydroxyaspartic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.0350   2
       HB     HGA1  0.0900   2
       CG    CG2O3  0.5760   2
       OB    OG311 -0.7290   2
      HOB     HGP1  0.4200   2
      OD1    OG2D2 -0.6960   2
      OD2    OG2D2 -0.6960   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB    CG
       CB    OB
       CG   OD2
       OB   HOB
        O     C
       CG   OD1
  [ impropers ]
       CG   OD2   OD1    CB
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ BIF ]
; 4,4-biphenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R67  0.0000   8
      C12   CG2R67  0.0000   9
      C11   CG2R61 -0.1150  10
      H11    HGR61  0.1150  10
      C13   CG2R61 -0.1150  11
      H13    HGR61  0.1150  11
      C10   CG2R61 -0.1150  12
      H10    HGR61  0.1150  12
       C8   CG2R61 -0.1150  13
       H8    HGR61  0.1150  13
       C9   CG2R61 -0.1150  14
       H9    HGR61  0.1150  14
        C        C  0.5100  15
        O        O -0.5100  15
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ   C12
      C12   C11
      C11   H11
      C13   H13
      C13    C8
      C10   H10
      C10    C9
       C8    H8
       C9    H9
        O     C
       CG   CD1
      CE1    CZ
      CD2   CE2
       C8    C9
      C10   C11
      C12   C13
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ BTH3 ]
; 3-(3-benzothienyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.0530   3
      CD2   CG2RC0  0.1840   3
      CD1   CG2R51 -0.2330   3
      HD1    HGR52  0.1700   3
      CE3   CG2R61 -0.2430   3
      HE3    HGR61  0.1630   3
      CE2   CG2RC0  0.0120   3
      SE1   SG2R50 -0.0310   3
      CZ3   CG2R61 -0.1120   3
      HZ3    HGR61  0.1640   3
      CZ2   CG2R61 -0.2870   3
      HZ2    HGR61  0.2250   3
      CH2   CG2R61 -0.2670   3
      HH2    HGR61  0.2020   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   CD2
      CD2   CE3
      CD1   HD1
      CD1   SE1
      CE3   HE3
      CE2   SE1
      CE2   CZ2
      CZ3   HZ3
      CZ3   CH2
      CZ2   HZ2
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ BUG ]
; tertleucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG301  0.0000   2
      CG1    CG331 -0.2700   3
     HG11     HGA3  0.0900   3
     HG12     HGA3  0.0900   3
     HG13     HGA3  0.0900   3
      CG2    CG331 -0.2700   4
     HG21     HGA3  0.0900   4
     HG22     HGA3  0.0900   4
     HG23     HGA3  0.0900   4
      CG3    CG331 -0.2700   5
     HG31     HGA3  0.0900   5
     HG32     HGA3  0.0900   5
     HG33     HGA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG1
       CB   CG2
       CB   CG3
      CG1  HG11
      CG1  HG12
      CG1  HG13
      CG2  HG21
      CG2  HG22
      CG2  HG23
      CG3  HG31
      CG3  HG32
      CG3  HG33
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ BXT ]
; (2~S)-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0070   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG302 -0.1880   2
       C1    CG2O6  0.3830   2
       O2    OG2D1 -0.4600   2
       N3    NG2S0 -0.1680   2
       C5    CG331 -0.1350   2
      H51     HGA3  0.0900   2
      H52     HGA3  0.0900   2
      H53     HGA3  0.0900   2
       C4    CG321 -0.0690   2
      H41     HGA2  0.0900   2
      H42     HGA2  0.0900   2
       C2    CG331 -0.2700   3
      H21     HGA3  0.0900   3
      H22     HGA3  0.0900   3
      H23     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG    C1
       C1    N3
       N3    C5
       N3    C4
       C5   H51
       C5   H52
       C5   H53
       C4   H41
       C4   H42
       C4    C2
       C2   H21
       C2   H22
       C2   H23
        O     C
       C1    O2
  [ impropers ]
       C1    N3    O2    OG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CAN ]
; canaline
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321  0.0600   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       OD    OG301 -0.2240   3
       NE    NG321 -0.7040   3
      HE1     HGP1  0.3440   3
      HE2     HGP1  0.3440   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    OD
       OD    NE
       NE   HE1
       NE   HE2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CCS ]
; carboxymethylated cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2370   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1020   2
       CD    CG321 -0.2170   2
      HD2     HGA2  0.0900   2
      HD1     HGA2  0.0900   2
       CE    CG2O3  0.5900   2
      OZ1    OG2D2 -0.6970   2
      OZ2    OG2D2 -0.6970   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    SG
       SG    CD
       CD   HD2
       CD   HD1
       CD    CE
       CE   OZ1
        O     C
       CE   OZ2
  [ impropers ]
       CE   OZ1   OZ2    CD
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CGV ]
; S-[(R)-carboxy(hydroxy)methyl]-L-cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1810   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1390   2
      CD1    CG311  0.0520   2
      HD1     HGA1  0.0900   2
      OD2    OG311 -0.6030   2
      HD2     HGP1  0.3630   2
      CE1    CG2O3  0.5440   2
      OZ2    OG2D2 -0.6530   2
      OZ3    OG2D2 -0.6530   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG   CD1
      CD1   HD1
      CD1   OD2
      CD1   CE1
      OD2   HD2
      CE1   OZ2
        O     C
      CE1   OZ3
  [ impropers ]
      CE1   OZ3   OZ2   CD1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CH6 ]
; (4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4acetic 5-dihydro-1H-imidazol-1-ylacetic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
      CA1    CG311  0.2700   1
      HA1     HGA1  0.0900   1
       C1   CG2R53  0.2330   1
       N2   NG2R50 -0.6790   1
      CA2   CG251O  0.2880   1
      CB2   CG2DC1 -0.1050   1
     HB21     HGA4  0.1500   1
       N3   NG2R51 -0.0310   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
      CB1    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
      CG1    CG321 -0.1400   3
     HG11     HGA2  0.0900   3
     HG12     HGA2  0.0900   3
       SD    SG311 -0.0900   3
       CE    CG331 -0.2200   3
      HE1     HGA3  0.0900   3
      HE2     HGA3  0.0900   3
      HE3     HGA3  0.0900   3
      CG2   CG2R61 -0.0000   4
      CD1   CG2R61 -0.1150   5
      HD1    HGR61  0.1150   5
      CD2   CG2R61 -0.1150   6
      HD2    HGR61  0.1150   6
      CE1   CG2R61 -0.1150   7
     HE11    HGR61  0.1150   7
      CE2   CG2R61 -0.1150   8
     HE21    HGR61  0.1150   8
       CZ   CG2R61  0.1100   9
       OH    OG311 -0.5300   9
      HOH     HGP1  0.4200   9
        C    CG2O1  0.5100  10
        O    OG2D1 -0.5100  10
  [ bonds ]
        N    HN
        N   CA1
      CA1   HA1
      CA1   CB1
      CA1    C1
      CB1   HB1
      CB1   HB2
      CB1   CG1
      CG1  HG11
      CG1  HG12
      CG1    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE   HE3
       C1    N3
       N2   CA2
      CA2    C2
       C2    N3
       N3   CA3
      CB2  HB21
      CB2   CG2
      CG2   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1  HE11
      CE2  HE21
      CE2    CZ
       CZ    OH
       OH   HOH
      CA3  HA31
      CA3  HA32
      CA3     C
        N    -C
        C    +N
        C     O
       C1    N2
      CA2   CB2
      CG2   CD1
      CE1    CZ
      CD2   CE2
       C2    O2
  [ impropers ]
       C2   CA2    N3    O2
        C   CA3    +N     O
        N    -C   CA1    HN

[ CHG ]
; Cyclohexylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
       HB     HGA1  0.0900   2
      CG1    CG321 -0.1800   3
     HG11     HGA2  0.0900   3
     HG12     HGA2  0.0900   3
      CG2    CG321 -0.1800   4
     HG21     HGA2  0.0900   4
     HG22     HGA2  0.0900   4
      CD1    CG321 -0.1800   5
     HD11     HGA2  0.0900   5
     HD12     HGA2  0.0900   5
      CD2    CG321 -0.1800   6
     HD21     HGA2  0.0900   6
     HD22     HGA2  0.0900   6
       CE    CG321 -0.1800   7
      HE1     HGA2  0.0900   7
      HE2     HGA2  0.0900   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1  HG12
      CG1   CD1
      CG2  HG21
      CG2  HG22
      CG2   CD2
      CD1  HD11
      CD1  HD12
      CD1    CE
      CD2  HD21
      CD2  HD22
      CD2    CE
       CE   HE1
       CE   HE2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CIR ]
; citrulline
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG2     HGA2  0.0900   3
      HG1     HGA2  0.0900   3
       CD    CG321 -0.0370   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       NE    NG2S1 -0.3090   4
       HE     HGP1  0.2670   4
       CZ    CG2O6  0.2840   4
       OH    OG2D1 -0.4500   4
       NH    NG2S2 -0.5250   4
      HH1     HGP1  0.2950   4
      HH2     HGP1  0.2950   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ    NH
       NH   HH1
       NH   HH2
        O     C
       CZ    OH
  [ impropers ]
       CZ    NE    NH    OH
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CML ]
; (2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanedioic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2030   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.2260   2
       C2    CG311  0.0160   2
       H2     HGA1  0.0900   2
       C1    CG2O3  0.7140   2
       O1    OG2D2 -0.8030   2
       O2    OG2D2 -0.8030   2
       C3    CG321 -0.2190   2
      H31     HGA2  0.0900   2
      H32     HGA2  0.0900   2
       C4    CG2O3  0.7380   2
       O4    OG2D2 -0.8320   2
       O5    OG2D2 -0.8320   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    C2
       C2    H2
       C2    C1
       C2    C3
       C1    O2
       C3   H31
       C3   H32
       C3    C4
       C4    O4
        O     C
       C1    O1
       C4    O5
  [ impropers ]
       C1    O2    O1    C2
       C4    O5    O4    C3
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CNP2 ]
; 2-cyano-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0060   3
      CD1   CG2R61  0.0890   3
       CH    CG1N1  0.3570   3
       NJ    NG1T1 -0.4630   3
      CD2   CG2R61 -0.1240   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.0960   3
      HE1    HGR61  0.1150   3
      CE2   CG2R61 -0.1080   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61 -0.1210   3
       HZ    HGR61  0.1150   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1    CH
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
       CH    NJ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CPA3 ]
; 3-cyclopentyl-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG3C51 -0.0900   3
       HG     HGA1  0.0900   3
      CD1   CG3C52 -0.1800   4
     HD11     HGA2  0.0900   4
     HD12     HGA2  0.0900   4
      CD2   CG3C52 -0.1800   5
     HD21     HGA2  0.0900   5
     HD22     HGA2  0.0900   5
      CE1   CG3C52 -0.1800   6
     HE11     HGA2  0.0900   6
     HE12     HGA2  0.0900   6
      CE2   CG3C52 -0.1800   7
     HE21     HGA2  0.0900   7
     HE22     HGA2  0.0900   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1   CE1
      CD2  HD21
      CD2  HD22
      CD2   CE2
      CE1  HE11
      CE1  HE12
      CE1   CE2
      CE2  HE21
      CE2  HE22
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CR2 ]
; (4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4acetic 5-dihydro-1H-imidazol-1-ylacetic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
        H     HGP1  0.3100   1
      CA1    CG321  0.1800   1
     HA11     HGA2  0.0900   1
     HA12     HGA2  0.0900   1
       C1   CG2R53  0.2330   1
       N2   NG2R50 -0.6790   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
       N3   NG2R51 -0.0310   1
      CA2   CG251O  0.2880   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CG2   CG2R61 -0.0000   2
      CD1   CG2R61 -0.1150   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CE1   CG2R61 -0.1150   5
      HE1    HGR61  0.1150   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
       CZ   CG2R61  0.1100   7
       OH    OG311 -0.5300   7
      HOH     HGP1  0.4200   7
        C    CG2O1  0.5100   8
        O    OG2D1 -0.5100   8
  [ bonds ]
        N     H
        N   CA1
      CA1  HA11
      CA1  HA12
      CA1    C1
       C1    N3
       N2   CA2
      CA2    C2
      CB2   HB2
      CB2   CG2
      CG2   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH   HOH
       C2    N3
       N3   CA3
      CA3  HA31
      CA3  HA32
      CA3     C
        N    -C
        C    +N
        C     O
       C1    N2
      CA2   CB2
      CG2   CD1
      CE1    CZ
      CD2   CE2
       C2    O2
  [ impropers ]
       C2   CA2    N3    O2
        C   CA3    +N     O
        N    -C   CA1     H

[ CR8D ]
; 2-[1-amino-2-(1h-imidazol-5-yl)ethyl]-1-(carbO ymethyl)-4-[(4-O ocyclohexa-2,5-dien-1-ylidene)methyl]-1h-imidazol-5-olate
  [ atoms ]
        N    NG2S1 -0.4480   1
       H1     HGP1  0.2840   1
      C16    CG311  0.1150   1
      H16     HGA1  0.0900   1
      C14   CG2R53  0.3790   1
      N13   NG2R51 -0.0400   1
      C17    CG321 -0.0570   1
     H171     HGA2  0.0900   1
     H172     HGA2  0.0900   1
      C12   CG2R51  0.1040   1
      O25    OG311 -0.5040   1
       HO     HGP1  0.4320   1
      N15   NG2R50 -0.7000   1
       C9   CG2R51  0.1650   1
       C8   CG2DC1 -0.0210   1
       H8     HGA4  0.1500   1
       C7   CG2DC1  0.0840   1
       C5   CG2DC2 -0.1590   1
       H5     HGA4  0.1500   1
       C6   CG2DC2 -0.1590   1
       H6     HGA4  0.1500   1
       C2   CG2DC2 -0.1440   1
       H2     HGA4  0.1500   1
       C4   CG2DC2 -0.1440   1
       H4     HGA4  0.1500   1
       C1    CG2O5  0.1980   1
       O3    OG2D3 -0.4050   1
      C20    CG321 -0.0900   2
     H201     HGA2  0.0900   2
     H202     HGA2  0.0900   2
      C21   CG2R51 -0.0500   2
      N22   NG2R51 -0.3600   2
     HN22     HGP1  0.3200   2
      C23   CG2R51  0.2200   3
      H23    HGR52  0.1000   3
      C10   CG2R53  0.2500   3
      H10    HGR52  0.1300   3
      N11   NG2R50 -0.7000   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
  [ bonds ]
        N    H1
        N   C16
      C16   H16
      C16   C14
      C16   C20
      C14   N13
      N13   C17
      N13   C12
      C17  H171
      C17  H172
      C17     C
      O25    HO
      N15    C9
       C8    H8
       C7    C5
       C7    C6
       C5    H5
       C6    H6
       C2    H2
       C2    C1
       C4    H4
       C4    C1
      C20  H201
      C20  H202
      C20   C21
      C21   N22
      N22  HN22
      N22   C10
      C23   H23
      C23   N11
      C10   H10
       C8    C9
      C12   O25
        N    -C
        C    +N
        C     O
       C1    O3
       C5    C4
       C2    C6
       C8    C7
      C14   N15
       C9   C12
      C21   C23
      N11   C10
  [ impropers ]
       C1    C2    C4    O3
        C   C17    +N     O
        N    -C   C16    H1

[ CRF ]
; [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
      CA1    CG311  0.2700   1
      HA1     HGA1  0.0900   1
       C1   CG2R53  0.2330   1
       N3   NG2R51 -0.0310   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
       N2   NG2R50 -0.6790   1
      CA2   CG251O  0.2880   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CB1    CG311  0.1400   2
      HB1     HGA1  0.0900   2
      OG1    OG311 -0.6600   2
      HOG     HGP1  0.4300   2
      CG1    CG331 -0.2700   3
     HG11     HGA3  0.0900   3
     HG12     HGA3  0.0900   3
     HG13     HGA3  0.0900   3
      CG2   CG2R51 -0.0300   4
      CD1   CG2R51 -0.1500   4
      HD1    HGR52  0.2200   4
      NE1   NG2R51 -0.5100   4
      HNE     HGP1  0.3700   4
      CE2   CG2RC0  0.2400   4
      CZ2   CG2R61 -0.2700   4
      HZ2    HGR61  0.1600   4
      CH2   CG2R61 -0.0140   4
      HH2    HGR61  0.0140   4
      CZ3   CG2R61 -0.2000   4
      HZ3    HGR61  0.1400   4
      CE3   CG2R61 -0.2500   4
      HE3    HGR61  0.1700   4
      CD2   CG2RC0  0.1100   4
        C    CG2O1  0.5100   5
        O    OG2D1 -0.5100   5
  [ bonds ]
        N    HN
        N   CA1
      CA1   HA1
      CA1   CB1
      CA1    C1
      CB1   HB1
      CB1   CG1
      CB1   OG1
      CG1  HG11
      CG1  HG12
      CG1  HG13
      OG1   HOG
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2   CA2
      CB2   HB2
      CB2   CG2
      CG2   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HNE
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2
      CA3  HA31
      CA3  HA32
      CA3     C
        N    -C
        C    +N
      CG2   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
       C1    N2
       C2    O2
        C     O
      CA2   CB2
  [ impropers ]
        C   CA3    +N     O
        N    -C   CA1    HN

[ CRO ]
; 2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4acetic 5-dihydro-1H-imidazol-1-ylacetic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
      CA1    CG311  0.2700   1
       HA     HGA1  0.0900   1
       C1   CG2R53  0.2330   1
       N3   NG2R51 -0.0310   1
      CA3    CG321 -0.1540   1
      HA1     HGA2  0.0900   1
      HA2     HGA2  0.0900   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
       N2   NG2R50 -0.6790   1
      CA2   CG251O  0.2880   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CB1    CG311  0.1400   2
      HB1     HGA1  0.0900   2
      OG1    OG311 -0.6600   2
      HOG     HGP1  0.4300   2
      CG1    CG331 -0.2700   3
      HG1     HGA3  0.0900   3
      HG2     HGA3  0.0900   3
      HG3     HGA3  0.0900   3
      CG2   CG2R61 -0.0000   4
      CD1   CG2R61 -0.1150   5
      HD1    HGR61  0.1150   5
      CD2   CG2R61 -0.1150   6
      HD2    HGR61  0.1150   6
      CE1   CG2R61 -0.1150   7
      HE1    HGR61  0.1150   7
      CE2   CG2R61 -0.1150   8
      HE2    HGR61  0.1150   8
       CZ   CG2R61  0.1100   9
       OH    OG311 -0.5300   9
      HOH     HGP1  0.4200   9
        C    CG2O1  0.5100  10
        O    OG2D1 -0.5100  10
  [ bonds ]
        N    HN
        N   CA1
      CA1    HA
      CA1   CB1
      CA1    C1
      CB1   HB1
      CB1   OG1
      CB1   CG1
      OG1   HOG
      CG1   HG1
      CG1   HG2
      CG1   HG3
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2   CA2
      CB2   HB2
      CB2   CG2
      CG2   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH   HOH
      CA3   HA1
      CA3   HA2
      CA3     C
        N    -C
        C    +N
      CG2   CD1
      CD2   CE2
      CE1    CZ
       C1    N2
       C2    O2
        C     O
      CA2   CB2
  [ impropers ]
        C   CA3    +N     O
        N    -C   CA1    HN

[ CRQ ]
; [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID
  [ atoms ]
        N    NG2D1 -0.4100   1
      CA1   CG2DC1  0.4420   1
      CB1    CG321 -0.0580   1
     HB11     HGA2  0.0900   1
     HB12     HGA2  0.0900   1
      CG1    CG321 -0.1800   1
     HG11     HGA2  0.0900   1
     HG12     HGA2  0.0900   1
      CD3    CG2O1  0.5500   1
      OE1    OG2D1 -0.5500   1
      NE1    NG2S2 -0.6200   1
      HN1     HGP1  0.3000   1
      HN2     HGP1  0.3200   1
       C1   CG2R53  0.2080   1
       N2   NG2R50 -0.5410   1
       N3   NG2R51 -0.0310   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.2210   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CG2   CG2R61  0.0000   2
      CD1   CG2R61 -0.1150   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CE1   CG2R61 -0.1150   5
      HE1    HGR61  0.1150   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
       CZ   CG2R61  0.1100   7
       OH    OG311 -0.5300   7
      HOH     HGP1  0.4200   7
        C    CG2O1  0.5100   8
        O    OG2D1 -0.5100   8
  [ bonds ]
      CA1   CB1
      CA1    C1
      CB1  HB11
      CB1  HB12
      CB1   CG1
      CG1  HG11
      CG1  HG12
      CG1   CD3
      CD3   NE1
      NE1   HN1
      NE1   HN2
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
      CA2    C2
      CB2   HB2
      CB2   CG2
      CG2   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH   HOH
      CA3  HA31
      CA3  HA32
      CA3     C
        N    -C
        C    +N
        N   CA1
      CG2   CD1
      CD2   CE2
      CE1    CZ
       C1    N2
      CA2   CB2
       C2    O2
      CD3   OE1
        C     O
  [ impropers ]
      CA1    C1   CB1     N
      CD3   CG1   NE1   OE1
       C2   CA2    N3    O2
        C   CA3    +N     O

[ CSA ]
; s-acetonylcysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0950   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.2090   2
       CD    CG321  0.0510   2
      HD2     HGA2  0.0900   2
      HD1     HGA2  0.0900   2
       CE    CG2O5  0.1540   2
       OE    OG2D3 -0.3620   2
       CZ    CG331 -0.1690   2
      HZ1     HGA3  0.0900   2
      HZ2     HGA3  0.0900   2
      HZ3     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD2
       CD   HD1
       CD    CE
       CE    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3
        O     C
       CE    OE
  [ impropers ]
       CE    CD    CZ    OE
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CSO ]
; S-hydroxycysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0050   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.0530   2
       OD    OG311 -0.5630   2
       HD     HGP1  0.4410   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    OD
       OD    HD
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CSS ]
; S-mercaptocysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0150   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.1730   2
       SD    SG311 -0.1540   2
       HD     HGP3  0.1320   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    SD
       SD    HD
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CSU ]
; cysteine-S-sulfonic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1250   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.2220   2
       SD    SG3O1  0.5320   2
      OD1    OG2P1 -0.4550   2
      OD2    OG2P1 -0.4550   2
      OD3    OG2P1 -0.4550   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    SD
       SD   OD3
        O     C
       SD   OD1
       SD   OD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CSX ]
; S-oxy cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1730   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.2320   2
       OD    OG312 -0.7750   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
        O     C
       SG    OD
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CXM ]
; N-carboxymethionine
  [ atoms ]
        N    NG2S1 -0.5210   1
        H     HGP1  0.2560   1
       CN    CG2O3  0.5620   1
      ON1    OG2D2 -0.6280   1
      ON2    OG2D2 -0.6280   1
       CA    CG311 -0.1310   1
       HA     HGA1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1400   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       SD    SG311 -0.0900   3
       CE    CG331 -0.2200   3
      HE1     HGA3  0.0900   3
      HE2     HGA3  0.0900   3
      HE3     HGA3  0.0900   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
  [ bonds ]
        N     H
        N    CN
        N    CA
       CN   ON1
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE   HE3
        C    +N
        C     O
       CN   ON2
  [ impropers ]
       CN   ON1   ON2     N
        C    CA    +N     O

[ CYD ]
; 2-amino-6-(cystein-S-yl)-5-oxo-hexanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0760   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.2270   2
       C1    CG321  0.0880   2
      H11     HGA2  0.0900   2
      H12     HGA2  0.0900   2
       C2    CG2O5  0.0990   2
       O1    OG2D3 -0.3600   2
       C3    CG321 -0.0640   2
      H31     HGA2  0.0900   2
      H32     HGA2  0.0900   2
       C4    CG321 -0.2080   3
      H41     HGA2  0.0900   3
      H42     HGA2  0.0900   3
       C5    CG314  0.1400   3
       H5     HGA1  0.0900   3
       N1    NG3P3 -0.7890   3
     HN11     HGP2  0.3290   3
     HN12     HGP2  0.3290   3
     HN13     HGP2  0.3290   3
       C6    CG2O3  0.6780   3
      OT3    OG2D2 -0.5390   3
      OT4    OG2D2 -0.5390   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    C1
       C1   H11
       C1   H12
       C1    C2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5    H5
       C5    N1
       C5    C6
       N1  HN11
       N1  HN12
       N1  HN13
       C6   OT4
        O     C
       C2    O1
       C6   OT3
  [ impropers ]
       C2    C1    C3    O1
       C6   OT3   OT4    C5
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CYF ]
; 5-[2-(2-amino-2-carbamoyl-ethylsulfanyl)-acetylamino]-2-(3,6-dihydroxy-9,9a-dihydro-3h-xanthen-9-yl)-benzoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0550   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.2660   2
      CAL    CG321  0.0380   2
     HAL1     HGA2  0.0900   2
     HAL2     HGA2  0.0900   2
       CL    CG2O1  0.3600   2
       OL    OG2D1 -0.5000   2
       NL    NG2S1 -0.3810   2
      HNL     HGP1  0.2820   2
      C17   CG2R61  0.1620   2
      C18   CG2R61 -0.1200   3
      H18    HGR61  0.1150   3
      C16   CG2R61 -0.1150   3
      H16    HGR61  0.1150   3
      C15   CG2R61 -0.1150   3
      H15    HGR61  0.1150   3
      C19   CG2R61 -0.0950   3
      C20    CG2O3  0.6200   3
       O4    OG2D2 -0.7600   3
       O5    OG2D2 -0.7600   3
      C14   CG2R61  0.0000   4
      C10    CG311  0.0620   4
      H10     HGA1  0.0900   4
       C9   CG2R61 -0.0270   4
       C8   CG2R61 -0.1510   4
       H8    HGR61  0.1150   4
       C7   CG2R61 -0.1150   4
       H7    HGR61  0.1150   4
       C6   CG2R61  0.1100   4
       O3    OG311 -0.5300   4
      HO3     HGP1  0.4200   4
       C5   CG2R61 -0.1150   4
       H5    HGR61  0.1150   4
       C4   CG2R61  0.1090   4
       O2   OG3R60 -0.2440   4
       C3   CG2R61  0.1090   4
      C11   CG2R61 -0.0270   4
      C12   CG2R61 -0.1510   4
      H12    HGR61  0.1150   4
      C13   CG2R61 -0.1150   5
      H13    HGR61  0.1150   5
       C1   CG2R61  0.1100   6
       O1    OG311 -0.5300   6
      HO1     HGP1  0.4200   6
       C2   CG2R61 -0.1150   7
      HC2    HGR61  0.1150   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG   CAL
      CAL  HAL1
      CAL  HAL2
      CAL    CL
       CL    NL
       NL   HNL
       NL   C17
      C17   C18
      C18   H18
      C16   H16
      C16   C15
      C15   H15
      C19   C20
      C19   C14
      C20    O5
      C14   C10
      C10   H10
      C10    C9
      C10   C11
       C9    C4
       C8    H8
       C8    C7
       C7    H7
       C6    O3
       C6    C5
       O3   HO3
       C5    H5
       C4    O2
       O2    C3
       C3    C2
      C11   C12
      C12   H12
      C13   H13
      C13    C1
       C1    O1
       O1   HO1
       C2   HC2
        O     C
       C7    C6
       C5    C4
       C8    C9
       C1    C2
       C3   C11
      C12   C13
      C17   C16
      C15   C14
      C18   C19
      C20    O4
       CL    OL
  [ impropers ]
       CL   CAL    NL    OL
      C20    O5    O4   C19
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CYG ]
; 2-amino-4-(amino-3-oxo-propylsulfanylcarbonyl)-butyric acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0750   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1260   2
      CD1    CG2O2  0.4800   2
      OE2    OG2D1 -0.4530   2
      CG1    CG321 -0.1860   2
     HG13     HGA2  0.0900   2
     HG12     HGA2  0.0900   2
      CB1    CG321 -0.1340   3
     HB12     HGA2  0.0900   3
     HB13     HGA2  0.0900   3
      CA1    CG314  0.2780   3
      HA1     HGA1  0.0900   3
       N1    NG3P3 -0.1620   3
     HN11     HGP2  0.2590   3
     HN12     HGP2  0.2590   3
     HN13     HGP2  0.2590   3
       C1    CG2O3  0.0950   3
       O1    OG2D2 -0.5620   3
       O2    OG2D2 -0.5620   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG   CD1
      CD1   OE2
      CD1   CG1
      CG1  HG13
      CG1  HG12
      CG1   CB1
      CB1  HB12
      CB1  HB13
      CB1   CA1
      CA1   HA1
      CA1    N1
      CA1    C1
       N1  HN11
       N1  HN12
       N1  HN13
       C1    O2
        O     C
       C1    O1
  [ impropers ]
      CD1   CG1   OE2    SG
       C1    O2    O1   CA1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CYQ ]
; 2-amino-3-phosphonomethylsulfanyl-propionic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2550   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1710   2
       CD    CG321 -0.4290   2
      HD1     HGA2  0.0900   2
      HD2     HGA2  0.0900   2
        P      PG2  1.8850   2
      O1P    OG2P1 -1.1300   2
      O2P    OG2P1 -1.1300   2
      O3P    OG2P1 -1.1300   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
       CD     P
        P   O2P
        P   O3P
        O     C
        P   O1P
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CYQP ]
; 2-amino-3-phosphonomethylsulfanyl-propionic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2580   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.0220   2
       CD    CG321 -0.5060   2
      HD1     HGA2  0.0900   2
      HD2     HGA2  0.0900   2
        P      PG1  1.4250   2
      O1P    OG311 -0.7410   2
      O2P    OG2P1 -0.8090   2
      O3P    OG2P1 -0.8090   2
     HO3P     HGP1  0.3600   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
       CD     P
        P   O2P
        P   O3P
      O1P  HO3P
        O     C
        P   O1P
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ D4HMP ]
; 4-hydroxymethyl-D-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.0000   8
       CH    CG321  0.0500   9
      HH1     HGA2  0.0900   9
      HH2     HGA2  0.0900   9
       OJ    OG311 -0.6500   9
       HJ     HGP1  0.4200   9
        C        C  0.5100  10
        O        O -0.5100  10
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    CH
       CH   HH1
       CH   HH2
       CH    OJ
       OJ    HJ
        O     C
       CG   CD1
      CD2   CE2
      CE1    CZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ D4P ]
; 4-Hydroxy-phenylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.0000   2
      CG1   CG2R61 -0.1150   3
      HG1    HGR61  0.1150   3
      CG2   CG2R61 -0.1150   4
      HG2    HGR61  0.1150   4
      CD1   CG2R61 -0.1150   5
      HD1    HGR61  0.1150   5
      CD2   CG2R61 -0.1150   6
      HD2    HGR61  0.1150   6
       CE   CG2R61  0.1100   7
       OE    OG311 -0.5300   7
       HE     HGP1  0.4200   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   HG2
      CD1   HD1
      CD2   HD2
      CD2    CE
       CE    OE
       OE    HE
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DA2 ]
; NG,NG-dimethyl-L-arginine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG324  0.2000   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       NE    NG2P1 -0.7000   4
       HE     HGP2  0.4400   4
       CZ    CG2N1  0.6400   4
      NH2    NG2P1 -0.8000   4
     HH21     HGP2  0.4600   4
     HH22     HGP2  0.4600   4
      NH1    NG2P1 -0.6400   4
       C1    CG334  0.1100   4
     HC11     HGA3  0.0900   4
     HC12     HGA3  0.0900   4
     HC13     HGA3  0.0900   4
       C2    CG334  0.1100   4
     HC21     HGA3  0.0900   4
     HC22     HGA3  0.0900   4
     HC23     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ   NH1
      NH2  HH21
      NH2  HH22
      NH1    C1
      NH1    C2
       C1  HC11
       C1  HC12
       C1  HC13
       C2  HC21
       C2  HC22
       C2  HC23
        O     C
       CZ   NH2
  [ impropers ]
       CZ   NH1    NE   NH2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DAB ]
; diaminobutyric acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG324  0.1300   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       ND    NG3P3 -0.3000   3
      HD1     HGP2  0.3300   3
      HD2     HGP2  0.3300   3
      HD3     HGP2  0.3300   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    ND
       ND   HD1
       ND   HD2
       ND   HD3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DAH ]
; 3,4-Dihydroxy-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CD1   CG2R61 -0.1150   5
      HD1    HGR61  0.1150   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
      CE1   CG2R61  0.1100   7
      OE1    OG311 -0.5300   7
      HE1     HGP1  0.4200   7
       CZ   CG2R61  0.1100   8
       OZ    OG311 -0.5300   8
       HZ     HGP1  0.4200   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   CD2
      CD2   HD2
      CD1   HD1
      CD1   CE1
      CE2   HE2
      CE2    CZ
      CE1   OE1
      OE1   HE1
       CZ    OZ
       OZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DANTH ]
; 3-(9-anthryl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61  0.0000   3
      CD2   CG2R61  0.0000   3
      CE1   CG2R61  0.0000   3
      CF1   CG2R61 -0.1150   4
      HF1    HGR61  0.1150   4
      CE2   CG2R61  0.0000   5
      CH1   CG2R61 -0.1150   6
      HH1    HGR61  0.1150   6
      CF2   CG2R61 -0.1150   7
      HF2    HGR61  0.1150   7
       CZ   CG2R61 -0.1150   8
       HZ    HGR61  0.1150   8
      CJ1   CG2R61 -0.1150   9
      HJ1    HGR61  0.1150   9
      CH2   CG2R61 -0.1150  10
      HH2    HGR61  0.1150  10
      CM1   CG2R61 -0.1150  11
      HM1    HGR61  0.1150  11
      CJ2   CG2R61 -0.1150  12
      HJ2    HGR61  0.1150  12
      CM2   CG2R61 -0.1150  13
      HM2    HGR61  0.1150  13
        C        C  0.5100  14
        O        O -0.5100  14
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
      CD1   CE1
      CD2   CE2
      CD2   CH1
      CE1    CZ
      CF1   HF1
      CF1   CJ1
      CE2   CH2
      CH1   HH1
      CF2   HF2
      CF2   CJ2
       CZ    HZ
      CJ1   HJ1
      CH2   HH2
      CM1   HM1
      CM1   CM2
      CJ2   HJ2
      CM2   HM2
        O     C
      CJ1   CJ2
      CF1   CD1
      CF2   CE1
       CG   CD2
       CZ   CE2
      CH1   CM1
      CH2   CM2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DAZDA ]
; azido-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.1170   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG    NG1T1 -0.5250   2
       ND    NG1T1  0.4890   2
       NE    NG1T1 -0.2610   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    NG
        O     C
       NG    ND
       ND    NE
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DBB ]
; D-alpha-aminobutyric acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG331 -0.2700   3
      HG1     HGA3  0.0900   3
      HG2     HGA3  0.0900   3
      HG3     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG   HG3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DBTH3 ]
; 3-(3-benzothienyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.0530   3
      CD2   CG2RC0  0.1840   3
      CD1   CG2R51 -0.2330   3
      HD1    HGR52  0.1700   3
      CE3   CG2R61 -0.2430   3
      HE3    HGR61  0.1630   3
      CE2   CG2RC0  0.0120   3
      SE1   SG2R50 -0.0310   3
      CZ3   CG2R61 -0.1120   3
      HZ3    HGR61  0.1640   3
      CZ2   CG2R61 -0.2870   3
      HZ2    HGR61  0.2250   3
      CH2   CG2R61 -0.2670   3
      HH2    HGR61  0.2020   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   CD2
      CD2   CE3
      CD1   HD1
      CD1   SE1
      CE3   HE3
      CE2   SE1
      CE2   CZ2
      CZ3   HZ3
      CZ3   CH2
      CZ2   HZ2
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DBZ ]
; 3-(benzoylamino)-L-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0040   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG    NG2S1 -0.4090   2
       HG     HGP1  0.2880   2
      CD2    CG2O1  0.3300   2
      OD2    OG2D1 -0.4600   2
       C1   CG2R61 -0.1430   2
       C2   CG2R61 -0.0060   2
       H2    HGR61  0.1150   2
       C6   CG2R61 -0.0060   2
       H6    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C5   CG2R61 -0.1150   4
       H5    HGR61  0.1150   4
       C4   CG2R61 -0.1150   5
       H4    HGR61  0.1150   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    NG
       NG    HG
       NG   CD2
      CD2    C1
       C1    C6
       C2    H2
       C2    C3
       C6    H6
       C3    H3
       C5    H5
       C5    C4
       C4    H4
        O     C
       C1    C2
       C3    C4
       C5    C6
      CD2   OD2
  [ impropers ]
      CD2    C1    NG   OD2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DCNP2 ]
; 2-cyano-D-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0060   3
      CD1   CG2R61  0.0890   3
       CH    CG1N1  0.3570   3
       NJ    NG1T1 -0.4630   3
      CD2   CG2R61 -0.1240   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.0960   3
      HE1    HGR61  0.1150   3
      CE2   CG2R61 -0.1080   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61 -0.1210   3
       HZ    HGR61  0.1150   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1    CH
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
       CH    NJ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DCPA3 ]
; 3-cyclopentyl-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG3C51 -0.0900   3
       HG     HGA1  0.0900   3
      CD1   CG3C52 -0.1800   4
     HD11     HGA2  0.0900   4
     HD12     HGA2  0.0900   4
      CD2   CG3C52 -0.1800   5
     HD21     HGA2  0.0900   5
     HD22     HGA2  0.0900   5
      CE1   CG3C52 -0.1800   6
     HE11     HGA2  0.0900   6
     HE12     HGA2  0.0900   6
      CE2   CG3C52 -0.1800   7
     HE21     HGA2  0.0900   7
     HE22     HGA2  0.0900   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1   CE1
      CD2  HD21
      CD2  HD22
      CD2   CE2
      CE1  HE11
      CE1  HE12
      CE1   CE2
      CE2  HE21
      CE2  HE22
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DDE ]
; 3-[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]-1-carbamoyl-propyl-trimethyl-ammonium
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1980   3
      ND1   NG2R50 -0.7150   3
      CD2   CG2R51 -0.0670   3
      HD2    HGR52  0.1090   3
      NE2   NG2R51 -0.4020   3
      HE2     HGP1  0.3100   3
      CE1   CG2R53  0.5670   3
       CT    CG321 -0.1800   4
     HAT1     HGA2  0.0900   4
     HAT2     HGA2  0.0900   4
      CAU    CG321 -0.1800   5
     HAU1     HGA2  0.0900   5
     HAU2     HGA2  0.0900   5
      CBW    CG314  0.2460   6
      HBW     HGP5  0.0900   6
      CBI    CG2O1  0.5810   6
      OAG    OG2D1 -0.4620   6
      NAD    NG2S2 -0.5700   6
     HAD1     HGP1  0.3130   6
     HAD2     HGP1  0.3130   6
      NCB    NG3P0 -0.5430   6
      CAA    CG334 -0.4060   6
     HAA1     HGP5  0.2500   6
     HAA2     HGP5  0.2500   6
     HAA3     HGP5  0.2500   6
      CAB    CG334 -0.4060   6
     HAB1     HGP5  0.2500   6
     HAB2     HGP5  0.2500   6
     HAB3     HGP5  0.2500   6
      CAC    CG334 -0.4060   6
     HAC1     HGP5  0.2500   6
     HAC2     HGP5  0.2500   6
     HAC3     HGP5  0.2500   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      CD2   HD2
      CD2   NE2
      NE2   HE2
      NE2   CE1
      CE1    CT
       CT  HAT1
       CT  HAT2
       CT   CAU
      CAU  HAU1
      CAU  HAU2
      CAU   CBW
      CBW   HBW
      CBW   CBI
      CBW   NCB
      CBI   NAD
      NAD  HAD1
      NAD  HAD2
      NCB   CAA
      NCB   CAB
      NCB   CAC
      CAA  HAA1
      CAA  HAA2
      CAA  HAA3
      CAB  HAB1
      CAB  HAB2
      CAB  HAB3
      CAC  HAC1
      CAC  HAC2
      CAC  HAC3
        O     C
       CG   CD2
      ND1   CE1
      CBI   OAG
  [ impropers ]
      CBI   CBW   NAD   OAG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DDEP ]
; {3-[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]-1-carbamoyl-propyl}-trimethyl-ammonium
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0160   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.0740   2
      ND1   NG2R52 -0.5190   2
      HD1     HGP2  0.4130   2
      CD2   CG2R51  0.0580   2
      HD2    HGR52  0.1810   2
      NE2   NG2R52 -0.5190   2
      HE2     HGP2  0.4130   2
      CE1   CG2R53  0.5080   2
       CT    CG321  0.0150   2
     HAT1     HGA2  0.0900   2
     HAT2     HGA2  0.0900   2
      CAU    CG321 -0.1800   3
     HAU1     HGA2  0.0900   3
     HAU2     HGA2  0.0900   3
      CBW    CG314  0.2460   4
      HBW     HGP5  0.0900   4
      CBI    CG2O1  0.7110   4
      OAG    OG2D1 -0.5080   4
      NAD    NG2S2 -0.8430   4
     HAD1     HGP1  0.3860   4
     HAD2     HGP1  0.3860   4
      NCB    NG3P0 -0.2630   4
      CAA    CG334 -0.4850   4
     HAA1     HGP5  0.2500   4
     HAA2     HGP5  0.2500   4
     HAA3     HGP5  0.2500   4
      CAB    CG334 -0.4850   4
     HAB1     HGP5  0.2500   4
     HAB2     HGP5  0.2500   4
     HAB3     HGP5  0.2500   4
      CAC    CG334 -0.4850   4
     HAC1     HGP5  0.2500   4
     HAC2     HGP5  0.2500   4
     HAC3     HGP5  0.2500   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      ND1   HD1
      CD2   HD2
      CD2   NE2
      NE2   HE2
      NE2   CE1
      CE1    CT
       CT  HAT1
       CT  HAT2
       CT   CAU
      CAU  HAU1
      CAU  HAU2
      CAU   CBW
      CBW   HBW
      CBW   CBI
      CBW   NCB
      CBI   NAD
      NAD  HAD1
      NAD  HAD2
      NCB   CAA
      NCB   CAB
      NCB   CAC
      CAA  HAA1
      CAA  HAA2
      CAA  HAA3
      CAB  HAB1
      CAB  HAB2
      CAB  HAB3
      CAC  HAC1
      CAC  HAC2
      CAC  HAC3
        O     C
       CG   CD2
      ND1   CE1
      CBI   OAG
  [ impropers ]
      CBI   CBW   NAD   OAG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DDILE ]
; diethyl-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
       HB     HGA1  0.0900   2
      CG1    CG321 -0.1800   3
     HG11     HGA2  0.0900   3
     HG12     HGA2  0.0900   3
      CG2    CG321 -0.1800   4
     HG21     HGA2  0.0900   4
     HG22     HGA2  0.0900   4
      CD1    CG331 -0.2700   5
     HD11     HGA3  0.0900   5
     HD12     HGA3  0.0900   5
     HD13     HGA3  0.0900   5
      CD2    CG331 -0.2700   6
     HD21     HGA3  0.0900   6
     HD22     HGA3  0.0900   6
     HD23     HGA3  0.0900   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1  HG12
      CG1   CD1
      CG2  HG21
      CG2  HG22
      CG2   CD2
      CD1  HD11
      CD1  HD12
      CD1  HD13
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DDIPH ]
; 3,3-diphenyl-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
       HB     HGA1  0.0900   2
      CG3   CG2R61  0.0000   3
      CG1   CG2R61  0.0000   4
      CD3   CG2R61 -0.1150   5
      HD3    HGR61  0.1150   5
      CD4   CG2R61 -0.1150   6
      HD4    HGR61  0.1150   6
      CD1   CG2R61 -0.1150   7
      HD1    HGR61  0.1150   7
      CD2   CG2R61 -0.1150   8
      HD2    HGR61  0.1150   8
      CE3   CG2R61 -0.1150   9
      HE3    HGR61  0.1150   9
      CE4   CG2R61 -0.1150  10
      HE4    HGR61  0.1150  10
      CE1   CG2R61 -0.1150  11
      HE1    HGR61  0.1150  11
      CE2   CG2R61 -0.1150  12
      HE2    HGR61  0.1150  12
      CZ3   CG2R61 -0.1150  13
      HZ3    HGR61  0.1150  13
      CZ1   CG2R61 -0.1150  14
      HZ1    HGR61  0.1150  14
        C        C  0.5100  15
        O        O -0.5100  15
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG3
       CB   CG1
      CG3   CD3
      CG1   CD2
      CD3   HD3
      CD4   HD4
      CD4   CE4
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE3   HE3
      CE3   CZ3
      CE4   HE4
      CE1   HE1
      CE2   HE2
      CE2   CZ1
      CZ3   HZ3
      CZ1   HZ1
        O     C
      CG3   CD4
      CD3   CE3
      CE4   CZ3
      CG1   CD1
      CE1   CZ1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DDMP3 ]
; 3-ethyl-phenyl-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61  0.0000   7
       CZ   CG2R61 -0.1150   8
       HZ    HGR61  0.1150   8
       CH    CG321 -0.1800   9
      HH1     HGA2  0.0900   9
      HH2     HGA2  0.0900   9
       CJ    CG331 -0.2700  10
      HJ1     HGA3  0.0900  10
      HJ2     HGA3  0.0900  10
      HJ3     HGA3  0.0900  10
        C        C  0.5100  11
        O        O -0.5100  11
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2    CZ
      CE2    CH
       CZ    HZ
       CH   HH1
       CH   HH2
       CH    CJ
       CJ   HJ1
       CJ   HJ2
       CJ   HJ3
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DDZ ]
; 3,3-dihydroxy-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.3600   2
       HB     HGA1  0.0900   2
      OG1    OG311 -0.6360   2
      HG1     HGP1  0.4110   2
      OG2    OG311 -0.6360   2
      HG2     HGP1  0.4110   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   OG1
       CB   OG2
      OG1   HG1
      OG2   HG2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DFGA4 ]
; 4-fluoro-D-glutamic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2010   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG322 -0.0180   2
       HG     HGA6  0.0470   2
       CD    CG2O3  0.6440   2
       FG     FGA1 -0.2200   2
      OE1    OG2D2 -0.7160   2
      OE2    OG2D2 -0.7160   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG    CD
       CG    FG
       CD   OE1
        O     C
       CD   OE2
  [ impropers ]
       CD   OE2   OE1    CG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DFPG2 ]
; 2-fluoro-phenyl-D-glycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.0500   2
      CG1   CG2R61 -0.1150   2
      HG1    HGR61  0.1150   2
      CG2   CG2R66  0.1100   2
      FG2     FGR1 -0.2100   2
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1000   2
      HD2    HGR62  0.1500   2
       CE   CG2R61 -0.1150   2
       HE    HGR61  0.1150   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   FG2
      CD1   HD1
      CD2   HD2
      CD2    CE
       CE    HE
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DFPG3 ]
; 3-fluoro-phenyl-D-glycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61 -0.0370   2
      CG2   CG2R61 -0.1020   2
      HG2    HGR61  0.1150   2
      CG1   CG2R61 -0.1130   2
      HG1    HGR62  0.1770   2
      CD2   CG2R61 -0.1730   2
      HD2    HGR61  0.1150   2
      CD1   CG2R66  0.1340   2
      FD1     FGR1 -0.2100   2
       CE   CG2R61 -0.0860   2
       HE    HGR62  0.1800   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG2   HG2
      CG1   HG1
      CG1   CD1
      CD2   HD2
      CD2    CE
      CD1   FD1
       CE    HE
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DFPG4 ]
; 4-fluoro-phenyl-D-glycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.0160   2
      CG1   CG2R61 -0.1740   2
      HG1    HGR61  0.1150   2
      CG2   CG2R61 -0.1740   2
      HG2    HGR61  0.1150   2
      CD1   CG2R61 -0.0860   2
      HD1    HGR62  0.1800   2
      CD2   CG2R61 -0.0860   2
      HD2    HGR62  0.1800   2
       CE   CG2R66  0.1240   2
       FE     FGR1 -0.2100   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   HG2
      CD1   HD1
      CD2   HD2
      CD2    CE
       CE    FE
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DFPH2 ]
; 2-fluoro-phenyl-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.1290   3
      CD1   CG2R66 -0.0310   3
      FD1     FGR1 -0.1380   3
      CE1   CG2R61 -0.1090   3
      HE1    HGR62  0.1490   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
       CZ   CG2R61 -0.1150   6
       HZ    HGR61  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   FD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DFPH3 ]
; 3-fluoro-phenyl-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61 -0.0450   3
      CD1   CG2R61 -0.1170   3
      HD1    HGR62  0.1770   3
      CD2   CG2R61 -0.1040   3
      HD2    HGR61  0.1150   3
      CE1   CG2R66  0.1410   3
      FE1     FGR1 -0.2100   3
      CE2   CG2R61 -0.1660   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61 -0.0860   3
       HZ    HGR62  0.1800   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   FE1
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DFUA2 ]
; (2-furyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1150   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1860   2
      CD2   CG2R51 -0.2870   2
      HD2    HGR51  0.1910   2
      OD1   OG2R50 -0.2690   2
      CE2   CG2R51 -0.2920   2
      HE2    HGR51  0.2040   2
      CE1   CG2R51  0.0630   2
      HE1    HGR52  0.1390   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   OD1
      CD2   HD2
      CD2   CE2
      OD1   CE1
      CE2   HE2
      CE1   HE1
        O     C
       CG   CD2
      CE1   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DFVAL ]
; 3-fluoro-D-valine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG322  0.2650   2
      FG3     FGA1 -0.2650   2
      CG1    CG331 -0.2700   2
     HG11     HGA3  0.0900   2
     HG12     HGA3  0.0900   2
     HG13     HGA3  0.0900   2
      CG2    CG331 -0.2700   2
     HG21     HGA3  0.0900   2
     HG22     HGA3  0.0900   2
     HG23     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   FG3
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1  HG12
      CG1  HG13
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DGBUT ]
; 2-amino-4-D-guanidinobutryric acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG324  0.2000   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       ND    NG2P1 -0.7000   3
       HD     HGP2  0.4400   3
       CE    CG2N1  0.6400   3
      NZ2    NG2P1 -0.8000   3
     HZ22     HGP2  0.4600   3
     HZ21     HGP2  0.4600   3
      NZ1    NG2P1 -0.8000   3
     HZ12     HGP2  0.4600   3
     HZ11     HGP2  0.4600   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    ND
       ND    HD
       ND    CE
       CE   NZ1
      NZ2  HZ22
      NZ2  HZ21
      NZ1  HZ12
      NZ1  HZ11
        O     C
       CE   NZ2
  [ impropers ]
       CE   NZ1   NZ2    ND
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DGDPR ]
; 2-amino-3-D-guanidinopropionic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG324  0.2000   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG    NG2P1 -0.7000   2
       HG     HGP2  0.4400   2
       CD    CG2N1  0.6400   2
      NE1    NG2P1 -0.8000   2
     HE11     HGP2  0.4600   2
     HE12     HGP2  0.4600   2
      NE2    NG2P1 -0.8000   2
     HE22     HGP2  0.4600   2
     HE21     HGP2  0.4600   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    NG
       NG    HG
       NG    CD
       CD   NE2
      NE1  HE11
      NE1  HE12
      NE2  HE22
      NE2  HE21
        O     C
       CD   NE1
  [ impropers ]
       CD   NE2    NG   NE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DHIL4 ]
; 4-hydroxy-D-isoleucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
      HB1     HGA1  0.0900   2
      CG1    CG311  0.1400   3
     HG11     HGA1  0.0900   3
      OD1    OG311 -0.6600   3
     HD11     HGP1  0.4300   3
      CG2    CG331 -0.2700   4
     HG21     HGA3  0.0900   4
     HG22     HGA3  0.0900   4
     HG23     HGA3  0.0900   4
      CD2    CG331 -0.2700   5
     HD21     HGA3  0.0900   5
     HD22     HGA3  0.0900   5
     HD23     HGA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1   OD1
      CG1   CD2
      OD1  HD11
      CG2  HG21
      CG2  HG22
      CG2  HG23
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DHLEU ]
; homo-D-leucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG311 -0.0900   4
       HD     HGA1  0.0900   4
      CE1    CG331 -0.2700   5
     HE11     HGA3  0.0900   5
     HE12     HGA3  0.0900   5
     HE13     HGA3  0.0900   5
      CE2    CG331 -0.2700   6
     HE21     HGA3  0.0900   6
     HE22     HGA3  0.0900   6
     HE23     HGA3  0.0900   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD    HD
       CD   CE1
       CD   CE2
      CE1  HE11
      CE1  HE12
      CE1  HE13
      CE2  HE21
      CE2  HE22
      CE2  HE23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DHSER ]
; homo-D-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321  0.0500   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       OD    OG311 -0.6500   3
       HD     HGP1  0.4200   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    OD
       OD    HD
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DIAL ]
; diethylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
       HB     HGA1  0.0900   2
      CG1    CG321 -0.1800   3
     HG11     HGA2  0.0900   3
     HG12     HGA2  0.0900   3
      CG2    CG321 -0.1800   4
     HG21     HGA2  0.0900   4
     HG22     HGA2  0.0900   4
      CD1    CG331 -0.2700   5
     HD11     HGA3  0.0900   5
     HD12     HGA3  0.0900   5
     HD13     HGA3  0.0900   5
      CD2    CG331 -0.2700   6
     HD21     HGA3  0.0900   6
     HD22     HGA3  0.0900   6
     HD23     HGA3  0.0900   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1  HG12
      CG1   CD1
      CG2  HG21
      CG2  HG22
      CG2   CD2
      CD1  HD11
      CD1  HD12
      CD1  HD13
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DIPH ]
; 3,3-diphenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
       HB     HGA1  0.0900   2
      CG3   CG2R61  0.0000   3
      CG1   CG2R61  0.0000   4
      CD3   CG2R61 -0.1150   5
      HD3    HGR61  0.1150   5
      CD4   CG2R61 -0.1150   6
      HD4    HGR61  0.1150   6
      CD1   CG2R61 -0.1150   7
      HD1    HGR61  0.1150   7
      CD2   CG2R61 -0.1150   8
      HD2    HGR61  0.1150   8
      CE3   CG2R61 -0.1150   9
      HE3    HGR61  0.1150   9
      CE4   CG2R61 -0.1150  10
      HE4    HGR61  0.1150  10
      CE1   CG2R61 -0.1150  11
      HE1    HGR61  0.1150  11
      CE2   CG2R61 -0.1150  12
      HE2    HGR61  0.1150  12
      CZ3   CG2R61 -0.1150  13
      HZ3    HGR61  0.1150  13
      CZ1   CG2R61 -0.1150  14
      HZ1    HGR61  0.1150  14
        C        C  0.5100  15
        O        O -0.5100  15
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG3
       CB   CG1
      CG3   CD3
      CG1   CD2
      CD3   HD3
      CD4   HD4
      CD4   CE4
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE3   HE3
      CE3   CZ3
      CE4   HE4
      CE1   HE1
      CE2   HE2
      CE2   CZ1
      CZ3   HZ3
      CZ1   HZ1
        O     C
      CG3   CD4
      CD3   CE3
      CE4   CZ3
      CG1   CD1
      CE1   CZ1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DMK ]
; 3,3-dimethyl aspartic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG301 -0.1040   2
      CG1    CG2O3  0.3040   2
      OD1    OG2D2 -0.6000   2
      OD2    OG2D2 -0.6000   2
      CG2    CG331 -0.2700   3
     HG22     HGA3  0.0900   3
     HG23     HGA3  0.0900   3
     HG21     HGA3  0.0900   3
      CG3    CG331 -0.2700   4
     HG33     HGA3  0.0900   4
     HG31     HGA3  0.0900   4
     HG32     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG1
       CB   CG3
       CB   CG2
      CG1   OD1
      CG1   OD2
      CG3  HG33
      CG3  HG31
      CG3  HG32
      CG2  HG22
      CG2  HG23
      CG2  HG21
        O     C
  [ impropers ]
      CG1   OD2   OD1    CB
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DMOT5 ]
; 5-methoxy-D-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0460   3
      CD1   CG2R51 -0.1630   3
      HD1    HGR52  0.2200   3
      CD2   CG2RC0  0.1220   3
      NE1   NG2R51 -0.5180   3
      HE1     HGP1  0.3630   3
      CE2   CG2RC0  0.2300   3
      CE3   CG2R61 -0.2620   3
      HE3    HGR61  0.2010   3
      CZ2   CG2R61 -0.2830   3
      HZ2    HGR61  0.1950   3
      CZ3   CG2R61  0.1620   3
      OZ3    OG301 -0.3910   3
      CJ3    CG331 -0.1000   3
     HJ31     HGA3  0.0900   3
     HJ32     HGA3  0.0900   3
     HJ33     HGA3  0.0900   3
      CH2   CG2R61 -0.1960   3
      HH2    HGR61  0.1960   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   OZ3
      CZ3   CH2
      OZ3   CJ3
      CJ3  HJ31
      CJ3  HJ32
      CJ3  HJ33
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DMP3 ]
; 3-ethyl-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61  0.0000   7
       CZ   CG2R61 -0.1150   8
       HZ    HGR61  0.1150   8
       CH    CG321 -0.1800   9
      HH1     HGA2  0.0900   9
      HH2     HGA2  0.0900   9
       CJ    CG331 -0.2700  10
      HJ1     HGA3  0.0900  10
      HJ2     HGA3  0.0900  10
      HJ3     HGA3  0.0900  10
        C        C  0.5100  11
        O        O -0.5100  11
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2    CZ
      CE2    CH
       CZ    HZ
       CH   HH1
       CH   HH2
       CH    CJ
       CJ   HJ1
       CJ   HJ2
       CJ   HJ3
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DMP34 ]
; 3,4-dimethyl-D-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CD1   CG2R61 -0.1150   5
      HD1    HGR61  0.1150   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
      CE1   CG2R61  0.0000   7
       CZ   CG2R61  0.0000   7
       CJ    CG331 -0.2700   8
      HJ1     HGA3  0.0900   8
      HJ2     HGA3  0.0900   8
      HJ3     HGA3  0.0900   8
       CH    CG331 -0.2700   9
      HH1     HGA3  0.0900   9
      HH2     HGA3  0.0900   9
      HH3     HGA3  0.0900   9
        C        C  0.5100  10
        O        O -0.5100  10
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD2   HD2
      CD1   HD1
      CD1   CE1
      CE2   HE2
      CE2    CZ
      CE1    CJ
       CZ    CH
       CJ   HJ1
       CJ   HJ2
       CJ   HJ3
       CH   HH1
       CH   HH2
       CH   HH3
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DMPH2 ]
; 2-methyl-phenyl-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CD1   CG2R61  0.0000   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
      CE1   CG2R61 -0.1150   7
      HE1    HGR61  0.1150   7
       CH    CG331 -0.2700   8
      HH1     HGA3  0.0900   8
      HH2     HGA3  0.0900   8
      HH3     HGA3  0.0900   8
       CZ   CG2R61 -0.1150   9
       HZ    HGR61  0.1150   9
        C        C  0.5100  10
        O        O -0.5100  10
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD2   HD2
      CD1   CE1
      CD1    CH
      CE2   HE2
      CE2    CZ
      CE1   HE1
       CH   HH1
       CH   HH2
       CH   HH3
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DMTR5 ]
; 5-methyl-D-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0430   3
      CD1   CG2R51 -0.1630   3
      HD1    HGR52  0.2200   3
      CD2   CG2RC0  0.1200   3
      NE1   NG2R51 -0.5180   3
      HE1     HGP1  0.3630   3
      CE2   CG2RC0  0.2300   3
      CE3   CG2R61 -0.2620   3
      HE3    HGR61  0.2010   3
      CZ2   CG2R61 -0.2850   3
      HZ2    HGR61  0.1950   3
      CZ3   CG2R61 -0.0580   3
      CH2   CG2R61 -0.1960   4
      HH2    HGR61  0.1960   4
      CJ3    CG331 -0.2700   5
     HJ31     HGA3  0.0900   5
     HJ32     HGA3  0.0900   5
     HJ33     HGA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   CH2
      CZ3   CJ3
      CH2   HH2
      CJ3  HJ31
      CJ3  HJ32
      CJ3  HJ33
        O     C
       CG   CD1
      CD2   CE2
      CH2   CZ2
      CE3   CZ3
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DMTR6 ]
; 6-methyl-D-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0430   3
      CD1   CG2R51 -0.1630   3
      HD1    HGR52  0.2200   3
      CD2   CG2RC0  0.1010   3
      NE1   NG2R51 -0.5180   3
      HE1     HGP1  0.3630   3
      CE2   CG2RC0  0.2490   3
      CE3   CG2R61 -0.2590   3
      HE3    HGR61  0.2010   3
      CZ2   CG2R61 -0.2880   3
      HZ2    HGR61  0.1950   3
      CZ3   CG2R61 -0.2370   3
      HZ3    HGR61  0.1960   3
      CH2   CG2R61 -0.0170   3
      CJ2    CG331 -0.2700   4
     HJ21     HGA3  0.0900   4
     HJ22     HGA3  0.0900   4
     HJ23     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CH2   CJ2
      CJ2  HJ21
      CJ2  HJ22
      CJ2  HJ23
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DNAO1 ]
; 5-hydroxy-1-D-naphthalene
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CE1   CG2R61  0.0000   5
      CH1   CG2R61 -0.1150   6
      HH1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
      CH2   CG2R61 -0.1150   8
      HH2    HGR61  0.1150   8
       CZ   CG2R61 -0.1150   9
       HZ    HGR61  0.1150   9
      CJ1   CG2R61  0.1100  10
      OJ1    OG311 -0.5300  10
      HJ1     HGP1  0.4200  10
      CJ2   CG2R61 -0.1150  11
      HJ2    HGR61  0.1150  11
        C        C  0.5100  12
        O        O -0.5100  12
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
      CD1   CH1
      CD2   HD2
      CD2   CE2
      CE1   CH2
      CE1    CZ
      CH1   HH1
      CE2   HE2
      CH2   HH2
       CZ    HZ
      CJ1   OJ1
      CJ1   CJ2
      OJ1   HJ1
      CJ2   HJ2
        O     C
      CH1   CJ1
      CH2   CJ2
      CD1   CE1
       CG   CD2
       CZ   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DNAO2 ]
; 6-hydroxy-2-D-naphthalene
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61  0.0000   7
       CZ   CG2R61  0.0000   7
      CH2   CG2R61 -0.1150   8
      HH2    HGR61  0.1150   8
      CH1   CG2R61 -0.1150   9
      HH1    HGR61  0.1150   9
      CJ2   CG2R61  0.1100  10
      OJ2    OG311 -0.5300  10
      HJ2     HGP1  0.4200  10
      CJ1   CG2R61 -0.1150  11
      HJ1    HGR61  0.1150  11
        C        C  0.5100  12
        O        O -0.5100  12
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2    CZ
      CE2   CH2
       CZ   CH1
      CH2   HH2
      CH1   HH1
      CJ2   OJ2
      CJ2   CJ1
      OJ2   HJ2
      CJ1   HJ1
        O     C
       CG   CD1
      CD2   CE2
       CZ   CE1
      CJ1   CH1
      CJ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DNP ]
; 3-amino-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG324  0.1300   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG    NG3P3 -0.3000   2
      HG1     HGP2  0.3300   2
      HG2     HGP2  0.3300   2
      HG3     HGP2  0.3300   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    NG
       NG   HG1
       NG   HG2
       NG   HG3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DORN ]
; "(delta)ornithine" (chemical name formally incorrect)
  [ atoms ]
       NT      NH3 -0.3000   1
      HT1       HC  0.3300   1
      HT2       HC  0.3300   1
      HT3       HC  0.3300   1
       CD      CT1  0.2100   1
       HD      HB1  0.1000   1
       CG      CT2 -0.1800   2
      HG1      HA2  0.0900   2
      HG2      HA2  0.0900   2
       CB      CT2 -0.1800   3
      HB1      HA2  0.0900   3
      HB2      HA2  0.0900   3
       CA      CT2 -0.0200   4
      HA1      HA2  0.0900   4
      HA2      HA2  0.0900   4
        N      NH1 -0.4700   4
       HN        H  0.3100   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
       CG    CD
       CB    CG
       CA    CB
        N    CA
        N    HN
       NT    CD
        C    CD
        C    +N
       CD    HD
       CG   HG1
       CG   HG2
       CB   HB1
       CB   HB2
       CA   HA1
       CA   HA2
        O     C
       NT   HT1
       NT   HT2
       NT   HT3
  [ impropers ]
        N    -C    CA    HN
        C    CD    +N     O

[ DOTYR ]
; o-D-tyrosine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CD1   CG2R61  0.1100   5
      OD1    OG311 -0.5400   5
      HD1     HGP1  0.4300   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
      CE1   CG2R61 -0.1150   7
      HE1    HGR61  0.1150   7
       CZ   CG2R61 -0.1150   8
       HZ    HGR61  0.1150   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD2   HD2
      CD1   OD1
      CD1   CE1
      OD1   HD1
      CE2   HE2
      CE2    CZ
      CE1   HE1
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DPP ]
; 2,3-Diaminopropanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG324  0.1300   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG    NG3P3 -0.3000   2
      HG2     HGP2  0.3300   2
      HG3     HGP2  0.3300   2
      HG1     HGP2  0.3300   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    NG
       NG   HG2
       NG   HG3
       NG   HG1
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DPYR2 ]
; 3-(2-Pyridyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.3780   3
      ND1   NG2R60 -0.5820   3
      CE1   CG2R61  0.1110   3
      HE1    HGR62  0.1270   3
      CD2   CG2R61 -0.2090   3
      HD2    HGR61  0.1150   3
      CE2   CG2R61 -0.0320   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61 -0.1380   3
       HZ    HGR61  0.1150   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      ND1   CE1
      CE1   HE1
      CD2   HD2
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   ND1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DPYR3 ]
; 3-(3-Pyridyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61 -0.0030   3
      CD1   CG2R61  0.1800   3
      HD1    HGR62  0.1210   3
      NE1   NG2R60 -0.6030   3
       CZ   CG2R61  0.1770   3
       HZ    HGR62  0.1240   3
      CD2   CG2R61 -0.1160   3
      HD2    HGR61  0.1150   3
      CE2   CG2R61 -0.1100   3
      HE2    HGR61  0.1150   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
       CZ    HZ
       CZ   CE2
      CD2   HD2
      CE2   HE2
        O     C
       CG   CD1
      NE1    CZ
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DPYR4 ]
; 3-(4-pyridyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61  0.1800   6
      HE1    HGR62  0.1200   6
      CE2   CG2R61  0.1800   6
      HE2    HGR62  0.1200   6
       NZ   NG2R60 -0.6000   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    NZ
        O     C
       CG   CD1
       NZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DPYZ1 ]
; 3-(1-pyrazolyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0400   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG   NG2R51  0.2660   2
      CD2   CG2R51 -0.0130   2
      HD2    HGR52  0.0960   2
      ND1   NG2R50 -0.5720   2
      CE2   CG2R51 -0.3190   2
      HE2    HGR51  0.1650   2
      CE1   CG2R52  0.1050   2
      HE1    HGR52  0.1320   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    NG
       NG   CD2
       NG   ND1
      CD2   HD2
      CE2   HE2
      CE2   CE1
      CE1   HE1
        O     C
      ND1   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DQU32 ]
; 3-(2-Quinolyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.4190   3
      ND2   NG2R60 -0.6050   3
      CE2   CG2R61  0.3820   3
      CD1   CG2R61 -0.2780   3
      HD1    HGR61  0.1150   3
      CE1   CG2R61  0.0380   3
      HE1    HGR61  0.1150   3
       CZ   CG2R61 -0.1650   3
      CH2   CG2R61 -0.1360   3
      HH2    HGR61  0.1150   3
      CH1   CG2R61 -0.1150   4
      HH1    HGR61  0.1150   4
      CJ2   CG2R61 -0.1150   5
      HJ2    HGR61  0.1150   5
      CJ1   CG2R61 -0.1150   6
      HJ1    HGR61  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND2
      CE2    CZ
      CE2   CH2
      CD1   HD1
      CD1   CE1
      CE1   HE1
       CZ   CH1
      CH2   HH2
      CH1   HH1
      CJ2   HJ2
      CJ2   CJ1
      CJ1   HJ1
        O     C
       CG   CD1
      ND2   CE2
      CE1    CZ
      CH1   CJ1
      CH2   CJ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DQU33 ]
; 3-(3-quinolyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61  0.1600   4
      HD1    HGR62  0.1400   4
      NE1   NG2R60 -0.6400   4
       CZ   CG2R61  0.3400   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE2   CG2R61  0.0000   6
      CH2   CG2R61 -0.1150   7
      HH2    HGR61  0.1150   7
      CH1   CG2R61 -0.1150   8
      HH1    HGR61  0.1150   8
      CJ2   CG2R61 -0.1150   9
      HJ2    HGR61  0.1150   9
      CJ1   CG2R61 -0.1150  10
      HJ1    HGR61  0.1150  10
        C        C  0.5100  11
        O        O -0.5100  11
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
       CZ   CE2
       CZ   CH1
      CD2   HD2
      CE2   CH2
      CH2   HH2
      CH1   HH1
      CJ2   HJ2
      CJ2   CJ1
      CJ1   HJ1
        O     C
       CG   CD1
      CD2   CE2
      NE1    CZ
      CH1   CJ1
      CH2   CJ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DQU34 ]
; 3-(4-quinolyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61  0.0000   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE2   CG2R61  0.1600   6
      HE2    HGR62  0.1400   6
       NZ   NG2R60 -0.6400   6
      CE1   CG2R61  0.3400   6
      CH1   CG2R61 -0.1150   7
      HH1    HGR61  0.1150   7
      CH2   CG2R61 -0.1150   8
      HH2    HGR61  0.1150   8
      CJ1   CG2R61 -0.1150   9
      HJ1    HGR61  0.1150   9
      CJ2   CG2R61 -0.1150  10
      HJ2    HGR61  0.1150  10
        C        C  0.5100  11
        O        O -0.5100  11
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
      CD1   CH1
      CD2   HD2
      CD2   CE2
      CE2   HE2
       NZ   CE1
      CE1   CH2
      CH1   HH1
      CH2   HH2
      CJ1   HJ1
      CJ1   CJ2
      CJ2   HJ2
        O     C
      CH1   CJ1
      CH2   CJ2
       NZ   CE2
       CG   CD2
      CD1   CE1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DQU35 ]
; 3-(5-quinolyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61  0.3400   7
      NH2   NG2R60 -0.6400   7
      CJ2   CG2R61  0.1600   7
      HJ2    HGR62  0.1400   7
       CZ   CG2R61  0.0000   8
      CH1   CG2R61 -0.1150   9
      HH1    HGR61  0.1150   9
      CJ1   CG2R61 -0.1150  10
      HJ1    HGR61  0.1150  10
        C        C  0.5100  11
        O        O -0.5100  11
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   NH2
      CE2    CZ
      CJ2   HJ2
      CJ2   CJ1
       CZ   CH1
      CH1   HH1
      CJ1   HJ1
        O     C
       CG   CD1
      CD2   CE2
       CZ   CE1
      CJ1   CH1
      CJ2   NH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DQU36 ]
; 3-(6-quinolyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.0200   7
       CZ   CG2R61  0.0500   7
      CH2   CG2R61  0.1700   7
      HH2    HGR62  0.1500   7
      NJ2   NG2R60 -0.6100   7
      CJ1   CG2R61  0.1200   7
      HJ1    HGR62  0.1400   7
      CH1   CG2R61 -0.1150   8
      HH1    HGR61  0.1150   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2    CZ
      CE2   CH2
       CZ   CH1
      CH2   HH2
      NJ2   CJ1
      CJ1   HJ1
      CH1   HH1
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
      CH1   CJ1
      CH2   NJ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DQX32 ]
; 3-(2-quinoxalyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.4330   3
      ND1   NG2R60 -0.5950   3
      CE1   CG2R61  0.2450   3
      CD2   CG2R61  0.0800   3
      HD2    HGR62  0.1090   3
      NE2   NG2R60 -0.5410   3
       CZ   CG2R61  0.2690   3
      CH1   CG2R61 -0.1150   4
      HH1    HGR61  0.1150   4
      CH2   CG2R61 -0.1150   5
      HH2    HGR61  0.1150   5
      CJ1   CG2R61 -0.1150   6
      HJ1    HGR61  0.1150   6
      CJ2   CG2R61 -0.1150   7
      HJ2    HGR61  0.1150   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      CE1    CZ
      CE1   CH1
      CD2   HD2
      CD2   NE2
       CZ   CH2
      CH1   HH1
      CH2   HH2
      CJ1   HJ1
      CJ1   CJ2
      CJ2   HJ2
        O     C
       CG   CD2
       CZ   NE2
      ND1   CE1
      CH1   CJ1
      CH2   CJ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DSTYA ]
; Styryl-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2DC1 -0.0780   3
       HG     HGA4  0.1320   3
       CD   CG2DC1 -0.1640   3
       HD     HGA4  0.1460   3
       CE   CG2R61 -0.0320   3
      CZ1   CG2R61 -0.1190   3
      HZ1    HGR61  0.1150   3
      CZ2   CG2R61 -0.1150   4
      HZ2    HGR61  0.1150   4
      CH1   CG2R61 -0.1150   5
      HH1    HGR61  0.1150   5
      CH2   CG2R61 -0.1150   6
      HH2    HGR61  0.1150   6
       CJ   CG2R61 -0.1150   7
       HJ    HGR61  0.1150   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CD    HD
       CD    CE
       CE   CZ2
      CZ1   HZ1
      CZ1   CH1
      CZ2   HZ2
      CH1   HH1
      CH2   HH2
      CH2    CJ
       CJ    HJ
        O     C
       CG    CD
      CZ1    CE
      CH1    CJ
      CH2   CZ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTBP4 ]
; 4-tert-butyl-D-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.0000   8
       CH    CG301  0.0000   8
      CJ1    CG331 -0.2700   9
     HJ11     HGA3  0.0900   9
     HJ12     HGA3  0.0900   9
     HJ13     HGA3  0.0900   9
      CJ2    CG331 -0.2700  10
     HJ21     HGA3  0.0900  10
     HJ22     HGA3  0.0900  10
     HJ23     HGA3  0.0900  10
      CJ3    CG331 -0.2700  11
     HJ31     HGA3  0.0900  11
     HJ32     HGA3  0.0900  11
     HJ33     HGA3  0.0900  11
        C        C  0.5100  12
        O        O -0.5100  12
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    CH
       CH   CJ1
       CH   CJ2
       CH   CJ3
      CJ1  HJ11
      CJ1  HJ12
      CJ1  HJ13
      CJ2  HJ21
      CJ2  HJ22
      CJ2  HJ23
      CJ3  HJ31
      CJ3  HJ32
      CJ3  HJ33
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTEZA ]
; 3-(2-tetrazolyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0900   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG   NG2R51  0.7210   2
      ND1   NG2R50 -0.2750   2
      ND2   NG2R50 -0.6190   2
      NE1   NG2R50 -0.4750   2
      CE2   CG2R53  0.4620   2
      HE2    HGR52  0.0960   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    NG
       NG   ND1
       NG   ND2
      NE1   CE2
      CE2   HE2
        O     C
      ND1   NE1
      ND2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTFG2 ]
; 2-(trifluoromethyl)-D-phenylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.2420   2
      CG1   CG2R61 -0.3540   2
      CH1    CG302  0.5120   2
      FH1     FGA3 -0.1830   2
      FH2     FGA3 -0.1830   2
      FH3     FGA3 -0.1830   2
      CD1   CG2R61  0.0070   2
      HD1    HGR61  0.1420   2
      CG2   CG2R61 -0.1150   3
      HG2    HGR61  0.1150   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
       CE   CG2R61 -0.1150   5
       HE    HGR61  0.1150   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   CH1
      CG1   CD1
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CG2   HG2
      CD1   HD1
      CD2   HD2
      CD2    CE
       CE    HE
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTFG3 ]
; 3-(trifluoromethyl)-D-phenylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.0000   2
      CG2   CG2R61 -0.1150   3
      HG2    HGR61  0.1150   3
      CG1   CG2R61  0.0930   4
      HG1    HGR61  0.1150   4
      CD1   CG2R61 -0.3320   4
      CH1    CG302  0.5230   4
      FH1     FGA3 -0.2020   4
      FH2     FGA3 -0.2020   4
      FH3     FGA3 -0.2020   4
       CE   CG2R61  0.0920   4
       HE    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   HG2
      CD1   CH1
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CD2   HD2
      CD2    CE
       CE    HE
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTFG4 ]
; 4-(trifluoromethyl)-D-phenylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.1620   2
      CG1   CG2R61 -0.0680   2
      HG1    HGR61  0.1150   2
      CG2   CG2R61 -0.0680   2
      HG2    HGR61  0.1150   2
      CD1   CG2R61 -0.1810   2
      HD1    HGR61  0.2110   2
      CD2   CG2R61 -0.1810   2
      HD2    HGR61  0.2110   2
       CE   CG2R61 -0.3740   2
       CH    CG302  0.5530   2
      FH1     FGA3 -0.1650   2
      FH2     FGA3 -0.1650   2
      FH3     FGA3 -0.1650   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   HG2
      CD1   HD1
      CD2   HD2
      CD2    CE
       CE    CH
       CH   FH1
       CH   FH2
       CH   FH3
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTFLE ]
; 5,5,5-trifluoro-D-leucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG311  0.1220   3
       HG     HGA1  0.0900   3
      CD1    CG302  0.1380   3
      FD1     FGA3 -0.1210   3
      FD2     FGA3 -0.1210   3
      FD3     FGA3 -0.1210   3
      CD2    CG331 -0.2570   3
     HD21     HGA3  0.0900   3
     HD22     HGA3  0.0900   3
     HD23     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1   FD1
      CD1   FD2
      CD1   FD3
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTFP2 ]
; 2-(trifluoromethyl)-D-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.2460   3
      CD1   CG2R61 -0.3600   3
      CH1    CG302  0.5030   3
      FH1     FGA3 -0.1800   3
      FH2     FGA3 -0.1800   3
      FH3     FGA3 -0.1800   3
      CE1   CG2R61  0.0090   3
      HE1    HGR61  0.1420   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
       CZ   CG2R61 -0.1150   6
       HZ    HGR61  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   CH1
      CD1   CE1
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTFP3 ]
; 3-(trifluoromethyl)-D-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.1260   3
      CD1   CG2R61 -0.1390   3
      HD1    HGR61  0.1900   3
      CD2   CG2R61 -0.0630   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.3740   3
      CH1    CG302  0.5530   3
      FH1     FGA3 -0.1670   3
      FH2     FGA3 -0.1670   3
      FH3     FGA3 -0.1670   3
      CE2   CG2R61 -0.0510   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61 -0.1770   3
       HZ    HGR61  0.2060   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   CH1
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTFP4 ]
; 4-(Trifluoromethyl)-D-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.1650   3
      CD1   CG2R61 -0.0680   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.0680   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1810   3
      HE1    HGR61  0.2110   3
      CE2   CG2R61 -0.1810   3
      HE2    HGR61  0.2110   3
       CZ   CG2R61 -0.3740   3
       CH    CG302  0.5530   3
      FH1     FGA3 -0.1660   3
      FH2     FGA3 -0.1660   3
      FH3     FGA3 -0.1660   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    CH
       CH   FH1
       CH   FH2
       CH   FH3
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTHA3 ]
; 3-(3-thienyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1420   3
      CD1   CG2R51 -0.2690   3
      HD1    HGR52  0.1990   3
      CD2   CG2R51 -0.2490   3
      HD2    HGR51  0.1900   3
      SE1   SG2R50  0.0080   3
      CE2   CG2R51 -0.2310   3
      HE2    HGR52  0.2100   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   SE1
      CD2   HD2
      SE1   CE2
      CE2   HE2
        O     C
       CG   CD1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTHG2 ]
; 2-thienyl-D-glycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R51  0.1250   2
      SG1   SG2R50 -0.0030   2
      CG2   CG2R51 -0.1740   2
      HG2    HGR51  0.1600   2
      CD1   CG2R51 -0.2590   2
      HD1    HGR52  0.1960   2
      CD2   CG2R51 -0.2540   2
      HD2    HGR51  0.2090   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   SG1
      SG1   CD1
      CG2   HG2
      CG2   CD2
      CD1   HD1
      CD2   HD2
        O     C
       CB   CG2
      CD1   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTHG3 ]
; 3-thienyl-D-glycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R51  0.1520   2
      CG1   CG2R51 -0.2470   2
      HG1    HGR52  0.1670   2
      CG2   CG2R51 -0.2330   2
      HG2    HGR51  0.1850   2
      SD1   SG2R50  0.0200   2
      CD2   CG2R51 -0.2320   2
      HD2    HGR52  0.1880   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   HG1
      CG1   SD1
      CG2   HG2
      SD1   CD2
      CD2   HD2
        O     C
       CB   CG1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTHIC ]
; thio-D-citrulline
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG2     HGA2  0.0900   3
      HG1     HGA2  0.0900   3
       CD    CG321  0.1230   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       NE    NG2S1 -0.3760   4
       HE     HGP1  0.3150   4
       CZ    CG2O6  0.0390   4
       SZ    SG2D1 -0.4200   4
       NH    NG2S2 -0.5550   4
      HH1     HGP1  0.3470   4
      HH2     HGP1  0.3470   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ    NH
       NH   HH1
       NH   HH2
        O     C
       CZ    SZ
  [ impropers ]
       CZ    NE    NH    SZ
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DTZA4 ]
; (4-thiazolyl)-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA     CTD1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.4230   3
      CD1   CG2R51 -0.2800   3
      HD1    HGR52  0.1630   3
      ND2   NG2R50 -0.6370   3
      SE1   SG2R50 -0.0230   3
      CE2   CG2R53  0.2270   3
      HE2    HGR52  0.1270   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND2
      CD1   HD1
      CD1   SE1
      SE1   CE2
      CE2   HE2
        O     C
       CG   CD1
      ND2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ DYA ]
; Didehydroaspartate
  [ atoms ]
        N    NG2S1 -0.3500   1
        H     HGP1  0.1930   1
       CA   CG2D1O -0.1150   1
       CB   CG2DC1 -0.1280   1
       HB     HGA4  0.1100   1
       CG    CG2O3  0.6440   1
      OD1    OG2D2 -0.6770   1
      OD2    OG2D2 -0.6770   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N     H
        N    CA
       CA     C
       CB    HB
       CB    CG
       CG   OD2
        C    +N
        C     O
       CA    CB
       CG   OD1
  [ impropers ]
       CA    CB     C     N
       CG   OD1   OD2    CB
        C    CA    +N     O
        N    -C    CA     H

[ DYG ]
; (3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
      CA1    CG311  0.2700   1
       HA     HGA1  0.0900   1
       C1   CG2R53  0.2330   1
       N2   NG2R50 -0.6790   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
       N3   NG2R51 -0.0310   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.2880   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CB1    CG321 -0.2800   2
     HB11     HGA2  0.0900   2
     HB12     HGA2  0.0900   2
      CG1    CG2O3  0.6200   2
      OD1    OG2D2 -0.7600   2
      OD2    OG2D2 -0.7600   2
      CG2   CG2R61 -0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.1100   8
       OH    OG311 -0.5300   8
      HOH     HGP1  0.4200   8
        C    CG2O1  0.5100   9
        O    OG2D1 -0.5100   9
  [ bonds ]
        N    HN
        N   CA1
      CA1    HA
      CA1   CB1
      CA1    C1
      CB1  HB11
      CB1  HB12
      CB1   CG1
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2   CA2
      CB2   HB2
      CB2   CG2
      CG2   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH   HOH
      CA3  HA31
      CA3  HA32
      CA3     C
      CG1   OD1
        N    -C
        C    +N
        C     O
      CG2   CD1
      CD2   CE2
      CE1    CZ
       C1    N2
       C2    O2
      CA2   CB2
      CG1   OD2
  [ impropers ]
      CG1   OD2   OD1   CB1
       C2   CA2    N3    O2
        C   CA3    +N     O
        N    -C   CA1    HN

[ ESC ]
; ethionine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1140   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       SD    SG311 -0.1310   3
       CE    CG321 -0.1150   3
      HE2     HGA2  0.0900   3
      HE1     HGA2  0.0900   3
       CZ    CG331 -0.2700   4
      HZ1     HGA3  0.0900   4
      HZ2     HGA3  0.0900   4
      HZ3     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE   HE2
       CE   HE1
       CE    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ F2F ]
; 3,4-difluoro-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.1340   3
      CD1   CG2R61 -0.1750   3
      HD1    HGR62  0.1500   3
      CD2   CG2R61 -0.0770   3
      HD2    HGR61  0.1150   3
      CE1   CG2R66  0.0850   3
      FE1     FGR1 -0.1380   3
      CE2   CG2R61 -0.1980   3
      HE2    HGR62  0.1710   3
       CZ   CG2R66  0.0690   3
       FZ     FGR1 -0.1360   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   FE1
      CE2   HE2
      CE2    CZ
       CZ    FZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FGA4 ]
; 4-fluoro-glutamic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2010   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG322 -0.0180   2
       HG     HGA6  0.0470   2
       CD    CG2O3  0.6440   2
       FG     FGA1 -0.2200   2
      OE1    OG2D2 -0.7160   2
      OE2    OG2D2 -0.7160   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG    CD
       CG    FG
       CD   OE1
        O     C
       CD   OE2
  [ impropers ]
       CD   OE2   OE1    CG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FGL ]
; 2-aminopropanedioic acid
  [ atoms ]
        N    NG2S1 -0.4120   1
       HN     HGP1  0.2240   1
       CA    CG311 -0.0380   1
       HA     HGA1  0.0900   1
       CB    CG2O3  0.5880   1
      OG1    OG2D2 -0.6420   1
      OG2    OG2D2 -0.6420   1
        C    CG2O1  0.2730   1
        O    OG2D1 -0.4410   1
  [ bonds ]
        N    HN
        N    CA
       CA    HA
       CA    CB
       CA     C
       CB   OG2
        C    +N
        C     O
       CB   OG1
  [ impropers ]
       CB   OG2   OG1    CA
        C    CA    +N     O
        N    -C    CA    HN

[ FHO ]
; N5-formyl-N5-hydroxy-L-ornithine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1330   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321  0.0690   3
      HD1     HGA2  0.0900   3
      HD2     HGA2  0.0900   3
       NE    NG2S0 -0.2300   3
       CZ    CG2O1  0.4940   3
       HZ    HGR52  0.0130   3
       OH    OG2D1 -0.4770   3
       OZ    OG311 -0.3070   3
      HOZ     HGP1  0.2110   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    CZ
       NE    OZ
       CZ    HZ
       OZ   HOZ
        O     C
       CZ    OH
  [ impropers ]
       CZ    NE    OH    HZ
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FLA ]
; Trifluoroalanine
  [ atoms ]
        N    NG3P3 -0.1620   1
      HN3     HGP2  0.2590   1
      HN1     HGP2  0.2590   1
      HN2     HGP2  0.2590   1
       CA    CG314  0.3860   1
       HA     HGA1  0.0900   1
       F1     FGA3 -0.1640   1
       F2     FGA3 -0.1640   1
       F3     FGA3 -0.1640   1
       CB    CG302  0.3740   1
        C    CG2O3  0.0290   1
        O    OG2D2 -0.5010   1
      OXT    OG2D2 -0.5010   1
  [ bonds ]
        N   HN3
        N   HN1
        N   HN2
        N    CA
       CA    HA
       CA    CB
       CA     C
       F1    CB
       F2    CB
       F3    CB
        C   OXT
        C     O
  [ impropers ]
        C   OXT     O    CA

[ FME ]
; N-formylmethionine
  [ atoms ]
       CN    CG2O1  0.2650   1
      HCN    HGR52  0.0700   1
       O1    OG2D1 -0.4690   1
        N    NG2S1 -0.2980   1
        H     HGP1  0.2860   1
       CA    CG311  0.0560   1
       HA     HGA1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1400   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       SD    SG311 -0.0900   3
       CE    CG331 -0.2200   3
      HE1     HGA3  0.0900   3
      HE2     HGA3  0.0900   3
      HE3     HGA3  0.0900   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
  [ bonds ]
       CN   HCN
       CN     N
        N     H
        N    CA
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE   HE3
        C    +N
        C     O
       CN    O1
  [ impropers ]
       CN     N    O1   HCN
        C    CA    +N     O

[ FP9 ]
; (4R)-4-fluoro-L-proline
  [ atoms ]
        N    NG2S0 -0.2650   2
       CA   CG3C51 -0.0470   2
       HA     HGA1  0.0900   2
      CBX   CG3C52 -0.1010   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
      CGX   CG3C51  0.0440   2
       HG     HGA6  0.0990   2
      FGX     FGA1 -0.2070   2
      CDX   CG3C52  0.0270   2
      HD1     HGA2  0.0900   2
      HD2     HGA2  0.0900   2
        C    CG2O1  0.5100   3
        O    OG2D1 -0.5100   3
  [ bonds ]
        N    CA
        N   CDX
       CA    HA
       CA   CBX
       CA     C
      CBX   HB1
      CBX   HB2
      CBX   CGX
      CGX    HG
      CGX   FGX
      CGX   CDX
      CDX   HD1
      CDX   HD2
        C    +N
        C     O
  [ impropers ]
        C    CA    +N     O
        N    -C    CA   CDX

[ FPG2 ]
; 2-fluoro-phenylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.0500   2
      CG1   CG2R61 -0.1150   2
      HG1    HGR61  0.1150   2
      CG2   CG2R66  0.1100   2
      FG2     FGR1 -0.2100   2
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1000   2
      HD2    HGR62  0.1500   2
       CE   CG2R61 -0.1150   2
       HE    HGR61  0.1150   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   FG2
      CD1   HD1
      CD2   HD2
      CD2    CE
       CE    HE
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FPG3 ]
; 3-fluoro-phenylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61 -0.0370   2
      CG2   CG2R61 -0.1020   2
      HG2    HGR61  0.1150   2
      CG1   CG2R61 -0.1130   2
      HG1    HGR62  0.1770   2
      CD2   CG2R61 -0.1730   2
      HD2    HGR61  0.1150   2
      CD1   CG2R66  0.1340   2
      FD1     FGR1 -0.2100   2
       CE   CG2R61 -0.0860   2
       HE    HGR62  0.1800   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG2   HG2
      CG1   HG1
      CG1   CD1
      CD2   HD2
      CD2    CE
      CD1   FD1
       CE    HE
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FPG4 ]
; 4-fluoro-phenylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.0160   2
      CG1   CG2R61 -0.1740   2
      HG1    HGR61  0.1150   2
      CG2   CG2R61 -0.1740   2
      HG2    HGR61  0.1150   2
      CD1   CG2R61 -0.0860   2
      HD1    HGR62  0.1800   2
      CD2   CG2R61 -0.0860   2
      HD2    HGR62  0.1800   2
       CE   CG2R66  0.1240   2
       FE     FGR1 -0.2100   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   HG2
      CD1   HD1
      CD2   HD2
      CD2    CE
       CE    FE
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FPH2 ]
; 2-fluoro-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.1290   3
      CD1   CG2R66 -0.0310   3
      FD1     FGR1 -0.1380   3
      CE1   CG2R61 -0.1090   3
      HE1    HGR62  0.1490   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
       CZ   CG2R61 -0.1150   6
       HZ    HGR61  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   FD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FPH3 ]
; 3-fluoro-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61 -0.0450   3
      CD1   CG2R61 -0.1170   3
      HD1    HGR62  0.1770   3
      CD2   CG2R61 -0.1040   3
      HD2    HGR61  0.1150   3
      CE1   CG2R66  0.1410   3
      FE1     FGR1 -0.2100   3
      CE2   CG2R61 -0.1660   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61 -0.0860   3
       HZ    HGR62  0.1800   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   FE1
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FT6 ]
; 6-fluoro-l-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0030   3
      CD1   CG2R51 -0.0910   3
      HD1    HGR52  0.1350   3
      CD2   CG2RC0  0.1450   3
      NE1   NG2R51 -0.3600   3
      HE1     HGP1  0.3180   3
      CE2   CG2RC0  0.1630   3
      CE3   CG2R61 -0.3830   3
      HE3    HGR61  0.2250   3
      CZ2   CG2R61 -0.1870   3
      HZ2    HGR62  0.1460   3
      CZ3   CG2R61 -0.2900   3
      HZ3    HGR62  0.2180   3
      CH2   CG2R66  0.1460   3
      FAP     FGR1 -0.1820   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CH2   FAP
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FTR ]
; 5-fluoro-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0000   3
      CD1   CG2R51 -0.0550   3
      HD1    HGR52  0.1370   3
      CD2   CG2RC0 -0.0040   3
      NE1   NG2R51 -0.4240   3
      HE1     HGP1  0.3230   3
      CE2   CG2RC0  0.3200   3
      CE3   CG2R61 -0.2630   3
      HE3    HGR62  0.1910   3
      CZ2   CG2R61 -0.2870   3
      HZ2    HGR61  0.1830   3
      CZ3   CG2R66  0.0630   3
      FZ3     FGR1 -0.1830   3
      CH2   CG2R61 -0.1920   3
      HH2    HGR62  0.1910   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   FZ3
      CZ3   CH2
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FUA2 ]
; (2-furyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1150   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1860   2
      CD2   CG2R51 -0.2870   2
      HD2    HGR51  0.1910   2
      OD1   OG2R50 -0.2690   2
      CE2   CG2R51 -0.2920   2
      HE2    HGR51  0.2040   2
      CE1   CG2R51  0.0630   2
      HE1    HGR52  0.1390   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   OD1
      CD2   HD2
      CD2   CE2
      OD1   CE1
      CE2   HE2
      CE1   HE1
        O     C
       CG   CD2
      CE1   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FVAL ]
; 3-fluoro-valine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG322  0.2650   2
      FG3     FGA1 -0.2650   2
      CG1    CG331 -0.2700   2
     HG11     HGA3  0.0900   2
     HG12     HGA3  0.0900   2
     HG13     HGA3  0.0900   2
      CG2    CG331 -0.2700   2
     HG21     HGA3  0.0900   2
     HG22     HGA3  0.0900   2
     HG23     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   FG3
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1  HG12
      CG1  HG13
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ FZN ]
; (2S)-2-amino-6-{[(1Z)-1-{[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]sulfanyl}ethylidene]amino}hexanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
      C13    CG321 -0.1800   3
     H131     HGA2  0.0900   3
     H132     HGA2  0.0900   3
       C4    CG321 -0.1800   4
      H41     HGA2  0.0900   4
      H42     HGA2  0.0900   4
       C5    CG321  0.0240   5
      H51     HGA2  0.0900   5
      H52     HGA2  0.0900   5
       N2    NG2D1 -0.6680   5
       C6   CG2D1O  0.4360   5
       C7    CG331 -0.1790   5
      H71     HGA3  0.0900   5
      H72     HGA3  0.0900   5
      H73     HGA3  0.0900   5
       S1    SG311 -0.1500   5
       C8   CG3C51  0.1030   5
       H8     HGA1  0.0640   5
       O3   OG3C51 -0.3480   5
       C9   CG3C51  0.1190   5
       H9     HGA1  0.0900   5
       O1    OG311 -0.5650   5
      HO1     HGP1  0.4200   5
      C10   CG3C51  0.1160   5
      H10     HGA1  0.0900   5
       O2    OG311 -0.6490   5
      HO2     HGP1  0.4200   5
      C11   CG3C51  0.1370   5
      H11     HGA1  0.0900   5
      C12    CG321 -0.0800   6
     H121     HGA2  0.0900   6
     H122     HGA2  0.0900   6
       O4    OG303 -0.6200   6
       P1      PG1  1.5000   6
       O6    OG2P1 -0.8200   6
       O5    OG2P1 -0.8200   6
       O7    OG304 -0.6800   6
       P2      PG1  1.5000   6
       O8    OG2P1 -0.8200   6
       O9    OG2P1 -0.8200   6
      O10    OG303 -0.6200   6
      CZ1    CG321 -0.0800   6
     HZ11     HGA2  0.0900   6
     HZ12     HGA2  0.0900   6
      CZ2   CG3C51  0.1100   7
      HZ2     HGA1  0.0900   7
      OZ3   OG3C51 -0.4000   7
      CZ8   CG3C51  0.1100   7
      HZ8     HGA1  0.0900   7
      CZ4   CG3C51  0.1400   8
      HZ4     HGA1  0.0900   8
      OZ5    OG311 -0.6500   8
     HOZ5     HGP1  0.4200   8
      CZ6   CG3C51  0.1400   9
      HZ6     HGA1  0.0900   9
      OZ7    OG311 -0.6500   9
     HOZ7     HGP1  0.4200   9
       N9   NG2R51 -0.0500  10
      CZ9   CG2R53  0.3400  10
      HZ9    HGR52  0.1200  10
      N10   NG2R50 -0.7100  10
      C14   CG2RC0  0.2800  10
      C17   CG2RC0  0.4300  10
      N13   NG2R62 -0.7500  10
      C16   CG2R64  0.5000  10
      H16    HGR62  0.1300  10
      N12   NG2R62 -0.7400  10
      C15   CG2R64  0.4600  10
      N11    NG2S3 -0.7700  10
     HN11     HGP4  0.3800  10
     HN12     HGP4  0.3800  10
        C        C  0.5100  11
        O        O -0.5100  11
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB   C13
      C13  H131
      C13  H132
      C13    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    N2
       C6    C7
       C6    S1
       C7   H71
       C7   H72
       C7   H73
       S1    C8
       C8    H8
       C8    O3
       C8    C9
       O3   C11
       C9    H9
       C9    O1
       C9   C10
       O1   HO1
      C10   H10
      C10    O2
      C10   C11
       O2   HO2
      C11   H11
      C11   C12
      C12  H121
      C12  H122
      C12    O4
       O4    P1
       P1    O6
       P1    O7
       O7    P2
       P2    O8
       P2   O10
      O10   CZ1
      CZ1  HZ11
      CZ1  HZ12
      CZ1   CZ2
      CZ2   HZ2
      CZ2   OZ3
      CZ2   CZ4
      OZ3   CZ8
      CZ8   HZ8
      CZ8   CZ6
      CZ8    N9
      CZ4   HZ4
      CZ4   OZ5
      CZ4   CZ6
      OZ5  HOZ5
      CZ6   HZ6
      CZ6   OZ7
      OZ7  HOZ7
       N9   CZ9
       N9   C17
      CZ9   HZ9
      N10   C14
      C14   C15
      C17   N13
      C16   H16
      C16   N12
      C15   N11
      N11  HN11
      N11  HN12
        O     C
       P1    O5
       P2    O9
       N2    C6
      N12   C15
      N13   C16
      C14   C17
      CZ9   N10
  [ impropers ]
       C6    C7    N2    S1
      C15   C14   N12   N11
      N11  HN12  HN11   C15
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ GBUT ]
; 2-amino-4-guanidinobutryric acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG324  0.2000   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       ND    NG2P1 -0.7000   3
       HD     HGP2  0.4400   3
       CE    CG2N1  0.6400   3
      NZ2    NG2P1 -0.8000   3
     HZ22     HGP2  0.4600   3
     HZ21     HGP2  0.4600   3
      NZ1    NG2P1 -0.8000   3
     HZ12     HGP2  0.4600   3
     HZ11     HGP2  0.4600   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    ND
       ND    HD
       ND    CE
       CE   NZ1
      NZ2  HZ22
      NZ2  HZ21
      NZ1  HZ12
      NZ1  HZ11
        O     C
       CE   NZ2
  [ impropers ]
       CE   NZ1   NZ2    ND
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ GDPR ]
; 2-amino-3-guanidinopropionic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG324  0.2000   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG    NG2P1 -0.7000   2
       HG     HGP2  0.4400   2
       CD    CG2N1  0.6400   2
      NE1    NG2P1 -0.8000   2
     HE11     HGP2  0.4600   2
     HE12     HGP2  0.4600   2
      NE2    NG2P1 -0.8000   2
     HE22     HGP2  0.4600   2
     HE21     HGP2  0.4600   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    NG
       NG    HG
       NG    CD
       CD   NE2
      NE1  HE11
      NE1  HE12
      NE2  HE22
      NE2  HE21
        O     C
       CD   NE1
  [ impropers ]
       CD   NE2    NG   NE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ GGB ]
; Canavanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321  0.0400   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       OD    OG301 -0.2180   3
       NE    NG2D1 -0.5720   3
       CZ    CG2N1  0.7040   3
      NH2    NG321 -0.8410   3
     HH21   HGPAM2  0.3870   3
     HH22   HGPAM2  0.3870   3
      NH1    NG321 -0.8410   3
     HH12   HGPAM2  0.3870   3
     HH11   HGPAM2  0.3870   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG1
       CG   HG2
       CG    OD
       OD    NE
       CZ   NH2
       CZ   NH1
      NH2  HH21
      NH2  HH22
      NH1  HH12
      NH1  HH11
        O     C
       NE    CZ
  [ impropers ]
       CZ   NH2   NH1    NE
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ GGBP ]
; Canavanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321  0.1720   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       OD    OG301 -0.1380   3
       NE    NG2P1 -0.4920   3
       HE     HGP2  0.3810   3
       CZ    CG2N1  0.6890   3
      NH2    NG2P1 -0.6960   3
     HH21     HGP2  0.4000   3
     HH22     HGP2  0.4000   3
      NH1    NG2P1 -0.6960   3
     HH12     HGP2  0.4000   3
     HH11     HGP2  0.4000   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG1
       CG   HG2
       CG    OD
       OD    NE
       NE    HE
       NE    CZ
       CZ   NH2
       CZ   NH1
      NH2  HH21
      NH2  HH22
      NH1  HH12
      NH1  HH11
        O     C
  [ impropers ]
       CZ   NH2   NH1    NE
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ GHG ]
; (2s,4s)-2,5-diamino-4-hydroxy-5-oxopentanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG311  0.2020   3
       HG     HGA1  0.0900   3
      OG1    OG311 -0.5910   3
      HG1     HGP1  0.3960   3
       CD    CG2O1  0.3850   3
      OE1    OG2D1 -0.5130   3
      NE2    NG2S2 -0.6630   3
     HE21     HGP1  0.3470   3
     HE22     HGP1  0.3470   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   OG1
       CG    CD
      OG1   HG1
       CD   NE2
      NE2  HE21
      NE2  HE22
        O     C
       CD   OE1
  [ impropers ]
       CD    CG   NE2   OE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ GL3 ]
; Thioglycin
  [ atoms ]
        N    NG2S1 -0.3460   1
       HN     HGP1  0.2420   1
       CA    CG321 -0.0140   1
      HA1     HGA2  0.0900   1
      HA2     HGA2  0.0900   1
        C    CG2O1  0.1680   1
        S    SG2D1 -0.2300   1
  [ bonds ]
       CA   HA1
       CA   HA2
       CA     N
       CA     C
        N    HN
        C    +N
        C     S
  [ impropers ]
        C    CA    +N     S
        N    -C    CA    HN

[ GME ]
; 5-o-methyl-glutamic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.2200   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG2O2  0.9000   3
      OE2    OG302 -0.4900   3
      OE1    OG2D1 -0.6300   3
       CZ    CG331 -0.0100   3
      HZ2     HGA3  0.0900   3
      HZ1     HGA3  0.0900   3
      HZ3     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   OE2
      OE2    CZ
       CZ   HZ2
       CZ   HZ1
       CZ   HZ3
        O     C
       CD   OE1
  [ impropers ]
       CD    CG   OE1   OE2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ GPL ]
; lysine guanosine-5'-monophosphate
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0980   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2S3 -0.8600   5
       HZ     HGP1  0.3300   5
        P      PG1  1.5680   5
      O1P    OG2P1 -0.8200   5
      O2P    OG2P1 -0.8200   5
      O5'    OG303 -0.5610   5
      C5'    CG321 -0.0990   5
     H5'1     HGA2  0.0900   5
     H5'2     HGA2  0.0900   5
      C4'   CG3C51  0.1600   6
      H4'     HGA1  0.0900   6
      O4'   OG3C51 -0.5000   6
      C1'   CG3C51  0.1600   6
      H1'     HGA1  0.0900   6
       N9   NG2R51 -0.0200   7
       C4   CG2RC0  0.2600   7
       N2    NG2S3 -0.6800   7
      H21     HGP4  0.3350   7
      H22     HGP4  0.3350   7
       N3   NG2R62 -0.7400   7
       C2   CG2R64  0.7500   7
       N1   NG2R61 -0.3400   7
       H1     HGP1  0.2600   7
       C6   CG2R63  0.5400   7
       O6    OG2D4 -0.5100   7
       C5   CG2RC0  0.0000   7
       N7   NG2R50 -0.6000   7
       C8   CG2R53  0.2500   7
       H8    HGR52  0.1600   7
      C2'   CG3C51  0.1400   8
      H2'     HGA1  0.0900   8
      O2'    OG311 -0.6600   8
     HO2'     HGP1  0.4300   8
      C3'   CG3C51  0.1400   9
      H3'     HGA1  0.0900   9
      O3'    OG311 -0.6600   9
     HO3'     HGP1  0.4300   9
        C        C  0.5100  10
        O        O -0.5100  10
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ     P
        P   O2P
        P   O5'
      O5'   C5'
      C5'  H5'1
      C5'  H5'2
      C5'   C4'
      C4'   H4'
      C4'   O4'
      C4'   C3'
      O4'   C1'
      C1'   H1'
      C1'    N9
      C1'   C2'
       N9    C4
       N9    C8
       C4    N3
       N2   H21
       N2   H22
       N2    C2
       C2    N1
       N1    H1
       N1    C6
       C6    C5
       C5    N7
       C8    H8
      C2'   H2'
      C2'   O2'
      C2'   C3'
      O2'  HO2'
      C3'   H3'
      C3'   O3'
      O3'  HO3'
        O     C
       C2    N3
       C4    C5
       C6    O6
       N7    C8
        P   O1P
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2
       N2   H22   H21    C2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ GYS ]
; [(4Z)-2-(1-amino-2-hydroxyethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
      CA1    CG311  0.2700   1
      HA1     HGA1  0.0900   1
       C1   CG2R53  0.2330   1
       N2   NG2R50 -0.6790   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
       N3   NG2R51 -0.0310   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.2880   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CB1    CG321  0.0500   2
     HB11     HGA2  0.0900   2
     HB12     HGA2  0.0900   2
      OG1    OG311 -0.6600   2
      HOG     HGP1  0.4300   2
      CG2   CG2R61 -0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.1100   8
       OH    OG311 -0.5300   8
      HOH     HGP1  0.4200   8
        C    CG2O1  0.5100   9
        O    OG2D1 -0.5100   9
  [ bonds ]
        N    HN
        N   CA1
      CA1   HA1
      CA1   CB1
      CA1    C1
      CB1  HB11
      CB1  HB12
      CB1   OG1
      OG1   HOG
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2   CA2
      CB2   HB2
      CB2   CG2
      CG2   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH   HOH
      CA3  HA31
      CA3  HA32
      CA3     C
        N    -C
        C    +N
        C     O
      CG2   CD1
      CD2   CE2
      CE1    CZ
       C1    N2
       C2    O2
      CA2   CB2
  [ impropers ]
       C2   CA2    N3    O2
        C   CA3    +N     O
        N    -C   CA1    HN

[ HCS ]
; homocysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1100   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       SD    SG311 -0.2300   3
       HD     HGP3  0.1600   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    HD
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HGA ]
; glutamine hydroxamate
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.0710   3
      HG2     HGA2  0.0900   3
      HG1     HGA2  0.0900   3
       CD    CG2O1  0.4620   3
      OE1    OG2D1 -0.4540   3
      NE2    NG2S1 -0.3850   3
       HE     HGP1  0.3380   3
       OZ    OG311 -0.3980   3
       HZ     HGP1  0.3280   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   NE2
      NE2    HE
      NE2    OZ
       OZ    HZ
        O     C
       CD   OE1
  [ impropers ]
       CD    CG   NE2   OE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HHK ]
; (2s)-2,8-diaminooctanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG2     HGA2  0.0900   3
      HG1     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.1800   5
      HE2     HGA2  0.0900   5
      HE1     HGA2  0.0900   5
       CZ    CG321 -0.1800   6
      HZ1     HGA2  0.0900   6
      HZ2     HGA2  0.0900   6
       CH    CG324  0.2100   7
      HH1     HGA2  0.0500   7
      HH2     HGA2  0.0500   7
       NJ    NG3P3 -0.3000   7
      HJ1     HGP2  0.3300   7
      HJ2     HGP2  0.3300   7
      HJ3     HGP2  0.3300   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE2
       CE   HE1
       CE    CZ
       CZ   HZ1
       CZ   HZ2
       CZ    CH
       CH   HH1
       CH   HH2
       CH    NJ
       NJ   HJ1
       NJ   HJ2
       NJ   HJ3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HIC ]
; 4-methyl-histidine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0860   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.2300   2
      ND1   NG2R50 -0.6760   2
      CD2   CG2R51 -0.1670   2
      HD2    HGR52  0.0990   2
      CE1   CG2R53  0.2410   2
      HE1    HGR52  0.0970   2
      NE2   NG2R51  0.0440   2
       CZ    CG331 -0.2320   2
      HZ1     HGA3  0.0900   2
      HZ2     HGA3  0.0900   2
      HZ3     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      CD2   HD2
      CD2   NE2
      CE1   HE1
      CE1   NE2
      NE2    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3
        O     C
      ND1   CE1
       CG   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HICP ]
; 4-methyl-histidine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0040   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1310   2
      ND1   NG2R52 -0.4860   2
      HD1     HGP2  0.4070   2
      CD2   CG2R51  0.1080   2
      HD2    HGR52  0.1420   2
      CE1   CG2R53  0.3370   2
      HE1    HGR53  0.1850   2
      NE2   NG2R52 -0.4860   2
       CZ    CG334  0.2080   2
      HZ1     HGA3  0.0900   2
      HZ2     HGA3  0.0900   2
      HZ3     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      ND1   HD1
      CD2   HD2
      CD2   NE2
      CE1   HE1
      CE1   NE2
      NE2    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3
        O     C
      ND1   CE1
       CG   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HIL4 ]
; 4-hydroxy-L-isoleucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
      HB1     HGA1  0.0900   2
      CG1    CG311  0.1400   3
     HG11     HGA1  0.0900   3
      OD1    OG311 -0.6600   3
     HD11     HGP1  0.4300   3
      CG2    CG331 -0.2700   4
     HG21     HGA3  0.0900   4
     HG22     HGA3  0.0900   4
     HG23     HGA3  0.0900   4
      CD2    CG331 -0.2700   5
     HD21     HGA3  0.0900   5
     HD22     HGA3  0.0900   5
     HD23     HGA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1   OD1
      CG1   CD2
      OD1  HD11
      CG2  HG21
      CG2  HG22
      CG2  HG23
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HIP ]
; ND1-phosphonohistidine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0880   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.1770   2
      CD2   CG2R51 -0.0270   2
      HD2    HGR52  0.1300   2
      ND1   NG2R51 -0.1180   2
        P      PG2  1.4050   2
      O1P    OG2P1 -0.9390   2
      O2P    OG2P1 -0.9390   2
      O3P    OG2P1 -0.9390   2
      CE1   CG2R53  0.2530   2
      HE1    HGR52  0.1680   2
      NE2   NG2R50 -0.9090   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      CD2   HD2
      CD2   NE2
      ND1     P
      ND1   CE1
        P   O2P
        P   O3P
      CE1   HE1
        O     C
       CG   CD2
      CE1   NE2
        P   O1P
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HIX ]
; 3-(1H-1,2,3-triazol-5-yl)-L-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0110   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.2790   2
      ND1   NG2R51  0.2370   2
      HD1     HGP1  0.2560   2
      CD2   CG2R51  0.2750   2
      HD2    HGR52  0.0770   2
      NE1   NG2R50 -0.3450   2
      NE2   NG2R50 -0.4120   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      ND1   HD1
      ND1   NE1
      CD2   HD2
      CD2   NE2
        O     C
       CG   CD2
      NE1   NE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HL2 ]
; Histidine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.1400   2
       HB     HGA1  0.0900   2
       OH    OG311 -0.6600   2
       HH     HGP1  0.4300   2
       CG    CG311 -0.0900   3
       HG     HGA1  0.0900   3
      CD1    CG331 -0.2700   4
     HD11     HGA3  0.0900   4
     HD12     HGA3  0.0900   4
     HD13     HGA3  0.0900   4
      CD2    CG331 -0.2700   5
     HD21     HGA3  0.0900   5
     HD22     HGA3  0.0900   5
     HD23     HGA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB    OH
       CB    CG
       OH    HH
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1  HD13
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HLEU ]
; homoleucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG311 -0.0900   4
       HD     HGA1  0.0900   4
      CE1    CG331 -0.2700   5
     HE11     HGA3  0.0900   5
     HE12     HGA3  0.0900   5
     HE13     HGA3  0.0900   5
      CE2    CG331 -0.2700   6
     HE21     HGA3  0.0900   6
     HE22     HGA3  0.0900   6
     HE23     HGA3  0.0900   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD    HD
       CD   CE1
       CD   CE2
      CE1  HE11
      CE1  HE12
      CE1  HE13
      CE2  HE21
      CE2  HE22
      CE2  HE23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HLU ]
; beta-hydroxyleucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.1400   2
       HB     HGA1  0.0900   2
       OH    OG311 -0.6600   2
       HH     HGP1  0.4300   2
       CG    CG311 -0.0900   3
       HG     HGA1  0.0900   3
      CD1    CG331 -0.2700   4
     HD11     HGA3  0.0900   4
     HD12     HGA3  0.0900   4
     HD13     HGA3  0.0900   4
      CD2    CG331 -0.2700   5
     HD21     HGA3  0.0900   5
     HD22     HGA3  0.0900   5
     HD23     HGA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB    OH
       CB    CG
       OH    HH
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1  HD13
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HMR ]
; beta-homoarginine
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
      CA1    CG311  0.0430   1
       HA     HGA1  0.0900   1
       CB    CG321 -0.1850   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG    CG321 -0.1460   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
       CD    CG324  0.1990   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
       NE    NG2P1 -0.7010   1
       HE     HGP2  0.4400   1
       CZ    CG2N1  0.6370   1
      NH1    NG2P1 -0.8000   1
     HN11     HGP2  0.4600   1
     HN12     HGP2  0.4600   1
      NH2    NG2P1 -0.8000   1
     HN21     HGP2  0.4600   1
     HN22     HGP2  0.4600   1
      CH2    CG321 -0.1770   1
      HH1     HGA2  0.0900   1
      HH2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    HN
        N   CA1
      CA1    HA
      CA1    CB
      CA1   CH2
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ   NH1
      NH1  HN11
      NH1  HN12
      NH2  HN21
      NH2  HN22
      CH2   HH1
      CH2   HH2
      CH2     C
        N    -C
        C    +N
       CZ   NH2
        C     O
  [ impropers ]
       CZ   NH2    NE   NH1
        C   CH2    +N     O
        N    -C   CA1    HN

[ HOX ]
; 4-amino-L-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1260   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1250   6
      HE2    HGR61  0.1150   6
       CZ   CG2R61  0.1250   6
       NH    NG2S3 -0.8020   6
      HH1     HGP4  0.3490   6
      HH2     HGP4  0.3490   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    NH
       NH   HH1
       NH   HH2
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
       NH   HH2   HH1    CZ
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HPE ]
; homophenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG2     HGA2  0.0900   3
      HG1     HGA2  0.0900   3
       CD   CG2R61  0.0000   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CZ2   CG2R61 -0.1150   7
      HZ2    HGR61  0.1150   7
      CZ1   CG2R61 -0.1150   8
      HZ1    HGR61  0.1150   8
       CH   CG2R61 -0.1150   9
       HH    HGR61  0.1150   9
        C        C  0.5100  10
        O        O -0.5100  10
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   CE2
      CE2   HE2
      CE1   HE1
      CE1   CZ1
      CZ2   HZ2
      CZ2    CH
      CZ1   HZ1
       CH    HH
        O     C
       CD   CE1
       CH   CZ1
      CE2   CZ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HQA ]
; 3-(8-hydroxyquinolin-3-yl)-l-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61  0.1600   4
      HD1    HGR62  0.1400   4
      NE1   NG2R60 -0.6400   4
      CZ1   CG2R61  0.3400   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE2   CG2R61  0.0000   6
      CZ2   CG2R61 -0.1150   7
      HZ2    HGR61  0.1150   7
      CH1   CG2R61  0.1100   8
      OH1    OG311 -0.5300   8
      HH1     HGP1  0.4200   8
      CH2   CG2R61 -0.1150   9
      HH2    HGR61  0.1150   9
       CJ   CG2R61 -0.1150  10
       HJ    HGR61  0.1150  10
        C        C  0.5100  11
        O        O -0.5100  11
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CZ1   CE2
      CZ1   CH1
      CD2   HD2
      CE2   CZ2
      CZ2   HZ2
      CH1   OH1
      OH1   HH1
      CH2   HH2
      CH2    CJ
       CJ    HJ
        O     C
       CG   CD1
      CE2   CD2
      CZ2   CH2
      NE1   CZ1
       CJ   CH1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HRG ]
; Homoarginine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG2     HGA2  0.0900   3
      HG1     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG324  0.2000   5
      HE2     HGA2  0.0900   5
      HE1     HGA2  0.0900   5
       NZ    NG2P1 -0.7000   5
       HZ     HGP2  0.4400   5
       CH    CG2N1  0.6400   5
      NJ1    NG2P1 -0.8000   5
     HJ11     HGP2  0.4600   5
     HJ12     HGP2  0.4600   5
      NJ2    NG2P1 -0.8000   5
     HJ21     HGP2  0.4600   5
     HJ22     HGP2  0.4600   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE2
       CE   HE1
       CE    NZ
       NZ    HZ
       NZ    CH
       CH   NJ2
      NJ1  HJ11
      NJ1  HJ12
      NJ2  HJ21
      NJ2  HJ22
        O     C
       CH   NJ1
  [ impropers ]
       CH   NJ1    NZ   NJ2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HRP ]
; 5-hydroxy-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0460   3
      CD1   CG2R51 -0.1630   3
      HD1    HGR52  0.2200   3
      CD2   CG2RC0  0.1220   3
      NE1   NG2R51 -0.5180   3
      HE1     HGP1  0.3630   3
      CE2   CG2RC0  0.2300   3
      CE3   CG2R61 -0.2620   3
      HE3    HGR61  0.2010   3
      CZ2   CG2R61 -0.2830   3
      HZ2    HGR61  0.1950   3
      CZ3   CG2R61  0.0510   3
      OZ3    OG311 -0.5300   3
      HZ3     HGP1  0.4200   3
      CH2   CG2R61 -0.1960   3
      HH2    HGR61  0.1960   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   OZ3
      CZ3   CH2
      OZ3   HZ3
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HSER ]
; homoserine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321  0.0500   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       OD    OG311 -0.6500   3
       HD     HGP1  0.4200   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    OD
       OD    HD
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HT7 ]
; (3S)-3-amino-4-(1h-indol-3-yl)butanoic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
       CB    CG311  0.0400   1
       HA     HGA1  0.0900   1
       CG    CG321 -0.1610   1
      HA1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CD   CG2R51 -0.0420   1
      CE1   CG2R51 -0.1600   1
      HE1    HGR52  0.2200   1
      CE2   CG2RC0  0.1030   1
      CZ2   CG2RC0  0.2310   1
      CZ3   CG2R61 -0.2580   1
      HZ3    HGR61  0.2010   1
      NZ1   NG2R51 -0.5170   1
      HZ1     HGP1  0.3630   1
      CH2   CG2R61 -0.2850   1
      HH2    HGR61  0.1950   1
      CH3   CG2R61 -0.2360   1
      HH3    HGR61  0.1960   1
      CX2   CG2R61 -0.1950   1
      HX2    HGR61  0.1960   1
      CA1    CG321 -0.1810   1
      HC2     HGA2  0.0900   1
      HB1     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    HN
        N    CB
       CB    HA
       CB    CG
       CB   CA1
       CG   HA1
       CG   HB2
       CG    CD
       CD   CE2
      CE1   HE1
      CE1   NZ1
      CE2   CZ3
      CZ2   NZ1
      CZ2   CH2
      CZ3   HZ3
      NZ1   HZ1
      CH2   HH2
      CH3   HH3
      CH3   CX2
      CX2   HX2
      CA1   HC2
      CA1   HB1
      CA1     C
        N    -C
        C    +N
        C     O
       CD   CE1
      CE2   CZ2
      CX2   CH2
      CZ3   CH3
  [ impropers ]
        C   CA1    +N     O
        N    -C    CB    HN

[ HTI ]
; (4S)-4-[(2S)-2-amino-3-oxopropyl]sulfanyl-L-homoserine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0720   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
        S    SG311 -0.2040   2
      CAH    CG311  0.1960   2
      HAH     HGA1  0.0900   2
      OAI    OG311 -0.5650   2
      HAI     HGP1  0.3750   2
      CAJ    CG321 -0.1670   3
     HAJ1     HGA2  0.0900   3
     HAJ2     HGA2  0.0900   3
      CAK    CG314  0.1660   3
      HAK     HGA1  0.0900   3
      NAL    NG3P3 -0.6870   3
     HAL1     HGP2  0.3730   3
     HAL2     HGP2  0.3730   3
     HAL3     HGP2  0.3730   3
      CAM    CG2O3  0.6490   3
      OA1    OG2D2 -0.6750   3
      OA2    OG2D2 -0.6750   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB     S
        S   CAH
      CAH   HAH
      CAH   OAI
      CAH   CAJ
      OAI   HAI
      CAJ  HAJ1
      CAJ  HAJ2
      CAJ   CAK
      CAK   HAK
      CAK   NAL
      CAK   CAM
      NAL  HAL1
      NAL  HAL2
      NAL  HAL3
      CAM   OA2
        O     C
      CAM   OA1
  [ impropers ]
      CAM   OA1   OA2   CAK
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HTR ]
; beta-hydroxy-tryptophane
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.1520   2
       HB     HGA1  0.0900   2
       OH    OG311 -0.6320   2
       HH     HGP1  0.3920   2
       CG   CG2R51 -0.0680   2
      CD1   CG2R51 -0.0770   2
      HD1    HGR52  0.1480   2
      CD2   CG2RC0  0.0800   2
      NE1   NG2R51 -0.3930   2
      HE1     HGP1  0.3190   2
      CE2   CG2RC0  0.2710   2
      CE3   CG2R61 -0.2840   2
      HE3    HGR61  0.1770   2
      CZ2   CG2R61 -0.2510   2
      HZ2    HGR61  0.1660   2
      CZ3   CG2R61 -0.2610   2
      HZ3    HGR61  0.1810   2
      CH2   CG2R61 -0.1850   2
      HH2    HGR61  0.1750   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB    OH
       CB    CG
       OH    HH
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HVA ]
; 3-hydroxy-l-valine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG301  0.2300   2
      OG3    OG311 -0.6500   2
      HG3     HGP1  0.4200   2
      CG1    CG331 -0.2700   3
     HG11     HGA3  0.0900   3
     HG12     HGA3  0.0900   3
     HG13     HGA3  0.0900   3
      CG2    CG331 -0.2700   4
     HG21     HGA3  0.0900   4
     HG22     HGA3  0.0900   4
     HG23     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   OG3
       CB   CG1
       CB   CG2
      OG3   HG3
      CG1  HG11
      CG1  HG12
      CG1  HG13
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HYP ]
; hydroxyproline
  [ atoms ]
        N        N -0.2900   1
       CD      CP3  0.0000   1
      HD1      HA2  0.0900   1
      HD2      HA2  0.0900   1
       CA      CP1  0.0200   1
       HA      HB1  0.0900   1
       CB      CP2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CP2  0.1400   3
       HG      HA1  0.0900   3
       OE      OH1 -0.6600   3
       HE        H  0.4300   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        C    CA
        C    +N
        N    CA
       CA    CB
       CG    CB
       CG    CD
       CD     N
       HA    CA
       CG    HG
       CG    OE
       OE    HE
       CD   HD1
       CD   HD2
       CB   HB1
       CB   HB2
        O     C
  [ impropers ]
        N    -C    CA    CD
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HZP ]
; (4S)-4-hydroxy-L-proline
  [ atoms ]
        N    NG2S0 -0.2840   1
       CA   CG3C51  0.0200   1
       HA     HGA1  0.0900   1
       CB   CG3C52 -0.1840   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG3C51  0.1360   1
       HG     HGA1  0.0900   1
       OG    OG311 -0.6520   1
      HOG     HGP1  0.4200   1
       CD   CG3C52  0.0040   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    CA
        N    CD
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG    OG
       CG    CD
       OG   HOG
       CD   HD1
       CD   HD2
        C    +N
        C     O
  [ impropers ]
        C    CA    +N     O
        N    -C    CA    CD

[ I2M ]
; 3-methyl-l-alloisoleucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG301  0.0000   2
      CG3    CG331 -0.2700   3
     HG31     HGA3  0.0900   3
     HG32     HGA3  0.0900   3
     HG33     HGA3  0.0900   3
      CG2    CG331 -0.2700   4
     HG22     HGA3  0.0900   4
     HG21     HGA3  0.0900   4
     HG23     HGA3  0.0900   4
      CG1    CG321 -0.1800   5
     HG11     HGA2  0.0900   5
     HG12     HGA2  0.0900   5
      CD1    CG331 -0.2700   6
     HD11     HGA3  0.0900   6
     HD12     HGA3  0.0900   6
     HD13     HGA3  0.0900   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG3
       CB   CG2
       CB   CG1
      CG3  HG31
      CG3  HG32
      CG3  HG33
      CG2  HG22
      CG2  HG21
      CG2  HG23
      CG1  HG11
      CG1  HG12
      CG1   CD1
      CD1  HD11
      CD1  HD12
      CD1  HD13
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ I4G ]
; N-(2-methylpropyl)glycine
  [ atoms ]
        N    NG2S0 -0.2240   1
       CA    CG321 -0.1710   1
      HA2     HGA2  0.0900   1
      HA3     HGA2  0.0900   1
       CB    CG321 -0.0680   1
      HB2     HGA2  0.0900   1
      HB3     HGA2  0.0900   1
       CG    CG311 -0.0900   2
       HG     HGA1  0.0900   2
      CD1    CG331 -0.2700   3
     HD11     HGA3  0.0900   3
     HD12     HGA3  0.0900   3
     HD13     HGA3  0.0900   3
      CD2    CG331 -0.1800   4
     HD21     HGA3  0.0900   4
     HD22     HGA3  0.0900   4
     HD23     HGA3  0.1030   4
        C    CG2O1  0.5100   5
        O    OG2D1 -0.5100   5
  [ bonds ]
        N    CA
        N    CB
       CA   HA2
       CA   HA3
       CA     C
       CB   HB2
       CB   HB3
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1  HD13
      CD2  HD21
      CD2  HD22
      CD2  HD23
        C    +N
        C     O
  [ impropers ]
        C    CA    +N     O
        N    -C    CA    CB

[ IAM ]
; 4-[(isopropylamino)methyl]phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.0600   8
       CX    CG324  0.1220   8
      HX1     HGA2  0.0900   8
      HX2     HGA2  0.0900   8
       NH    NG3P2 -0.4020   8
      HH1     HGP2  0.3130   8
      HH2     HGP2  0.3130   8
       CI    CG314  0.2420   8
       HI     HGA1  0.0900   8
      CK1    CG331 -0.2290   8
     HK11     HGA3  0.0900   8
     HK12     HGA3  0.0900   8
     HK13     HGA3  0.0900   8
      CK2    CG331 -0.2290   8
     HK21     HGA3  0.0900   8
     HK22     HGA3  0.0900   8
     HK23     HGA3  0.0900   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    CX
       CX   HX1
       CX   HX2
       CX    NH
       NH   HH1
       NH   HH2
       NH    CI
       CI    HI
       CI   CK1
       CI   CK2
      CK1  HK11
      CK1  HK12
      CK1  HK13
      CK2  HK21
      CK2  HK22
      CK2  HK23
        O     C
       CG   CD1
      CD2   CE2
      CE1    CZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ IAS ]
; beta-L-aspartic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG2O3  0.6200   2
      OD2    OG2D2 -0.7600   2
      OD1    OG2D2 -0.7600   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   OD2
        O     C
       CG   OD1
  [ impropers ]
       CG   OD2   OD1    CB
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ IGL ]
; alpha-amino-2-indanacetic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG3C51 -0.0900   2
       HB     HGA1  0.0900   2
      CG1   CG3C52 -0.1800   3
     HG11     HGA2  0.0900   3
     HG12     HGA2  0.0900   3
      CG2   CG3C52 -0.1800   4
     HG21     HGA2  0.0900   4
     HG22     HGA2  0.0900   4
      CD1   CG2RC0  0.1230   5
      CD2   CG2RC0  0.1250   5
      CE1   CG2R61 -0.3280   5
      HE1    HGR61  0.1860   5
      CE2   CG2R61 -0.3280   5
      HE2    HGR61  0.1860   5
      CH1   CG2R61 -0.1410   5
      HH1    HGR61  0.1590   5
      CH2   CG2R61 -0.1410   5
      HH2    HGR61  0.1590   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1  HG12
      CG1   CD1
      CG2  HG21
      CG2  HG22
      CG2   CD2
      CD1   CD2
      CE1   HE1
      CE1   CH1
      CE2   HE2
      CE2   CH2
      CH1   HH1
      CH2   HH2
        O     C
      CD2   CE2
      CH1   CH2
      CD1   CE1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ IIL ]
; Allo-Isoleucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
       HB     HGA1  0.0900   2
      CG1    CG321 -0.1800   3
     HG11     HGA2  0.0900   3
     HG12     HGA2  0.0900   3
      CG2    CG331 -0.2700   4
     HG21     HGA3  0.0900   4
     HG22     HGA3  0.0900   4
     HG23     HGA3  0.0900   4
      CD1    CG331 -0.2700   5
     HD11     HGA3  0.0900   5
     HD12     HGA3  0.0900   5
     HD13     HGA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1  HG12
      CG1   CD1
      CG2  HG21
      CG2  HG22
      CG2  HG23
      CD1  HD11
      CD1  HD12
      CD1  HD13
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ILX ]
; 4,5-dihydroxy-isoleucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
       HB     HGA1  0.0900   2
      CG1    CG311  0.1400   3
      HG1     HGA1  0.0900   3
      OG1    OG311 -0.6600   3
     HOG1     HGP1  0.4300   3
      CG2    CG331 -0.2700   4
     HG21     HGA3  0.0900   4
     HG22     HGA3  0.0900   4
     HG23     HGA3  0.0900   4
      CD1    CG321  0.0500   5
     HD11     HGA2  0.0900   5
     HD12     HGA2  0.0900   5
      OD1    OG311 -0.6600   5
     HOD1     HGP1  0.4300   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG1
       CB   CG2
      CG1   HG1
      CG1   OG1
      CG1   CD1
      OG1  HOG1
      CG2  HG21
      CG2  HG22
      CG2  HG23
      CD1  HD11
      CD1  HD12
      CD1   OD1
      OD1  HOD1
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ IT1 ]
; (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0390   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2D1 -0.3080   5
      C4A   CG2DC1  0.0090   5
      H4A     HGA4  0.1450   5
       C4   CG2R61  0.1470   5
       C3   CG2R61  0.0160   5
       O3    OG311 -0.5640   5
      HO3     HGP1  0.4200   5
       C2   CG2R61  0.4990   5
      C2A    CG331 -0.2900   5
     H2A1     HGA3  0.0910   5
     H2A2     HGA3  0.0950   5
     H2A3     HGA3  0.0840   5
       N1   NG2R60 -0.6400   5
       C6   CG2R61  0.1550   5
       H6    HGR62  0.1210   5
       C5   CG2R61 -0.1210   5
      C5A    CG321 -0.1800   6
     H5A1     HGA2  0.0900   6
     H5A2     HGA2  0.0900   6
      OP4    OG303 -0.4000   7
        P      PG2  1.1000   7
      OP1    OG2P1 -0.9000   7
      OP2    OG2P1 -0.9000   7
      OP3    OG2P1 -0.9000   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
      C4A   H4A
      C4A    C4
       C4    C3
       C3    O3
       O3   HO3
       C2   C2A
       C2    N1
      C2A  H2A1
      C2A  H2A2
      C2A  H2A3
       C6    H6
       C6    C5
       C5   C5A
      C5A  H5A1
      C5A  H5A2
      C5A   OP4
      OP4     P
        P   OP2
        P   OP3
        O     C
       C2    C3
       C4    C5
       N1    C6
       NZ   C4A
        P   OP1
  [ impropers ]
      C4A    C4    NZ   H4A
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ IT1P ]
; (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321  0.1170   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2D1 -0.4670   5
      C4A   CG2DC1 -0.1610   5
      H4A     HGA4  0.1390   5
       C4   CG2R61  0.3050   5
       C3   CG2R61  0.0750   5
       O3    OG311 -0.5320   5
      HO3     HGP1  0.4200   5
       C2   CG2R61  0.3270   5
      C2A    CG331 -0.3230   5
     H2A1     HGA3  0.1120   5
     H2A2     HGA3  0.0930   5
     H2A3     HGA3  0.0890   5
       N1   NG2R60 -0.5820   5
       C6   CG2R61  0.0770   5
       H6    HGR62  0.1210   5
       C5   CG2R61  0.0100   5
      C5A    CG321 -0.2380   6
     H5A1     HGA2  0.0900   6
     H5A2     HGA2  0.0900   6
      OP4    OG303 -0.4890   6
        P      PG1  1.5270   6
      OP1    OG2P1 -0.8250   6
      OP2    OG2P1 -0.8250   6
      OP3    OG311 -0.6680   6
     HOP3     HGP1  0.3380   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
      C4A   H4A
      C4A    C4
       C4    C3
       C3    O3
       O3   HO3
       C2   C2A
       C2    N1
      C2A  H2A1
      C2A  H2A2
      C2A  H2A3
       C6    H6
       C6    C5
       C5   C5A
      C5A  H5A1
      C5A  H5A2
      C5A   OP4
      OP4     P
        P   OP2
        P   OP3
      OP3  HOP3
        O     C
       C2    C3
       C4    C5
       N1    C6
       NZ   C4A
        P   OP1
  [ impropers ]
      C4A    C4    NZ   H4A
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ JJJ ]
; S-(pyridin-3-ylcarbonyl)-L-cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0430   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.0770   2
       C7    CG2O2  0.2340   2
       O7    OG2D1 -0.3910   2
       C3   CG2R61  0.0560   2
       C2   CG2R61  0.1770   2
       H2    HGR62  0.0750   2
       C4   CG2R61 -0.0600   2
       H4    HGR61  0.1150   2
       N1   NG2R60 -0.5640   2
       C5   CG2R61 -0.1160   2
       H5    HGR61  0.1150   2
       C6   CG2R61  0.1860   2
       H6    HGR62  0.1130   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    C7
       C7    C3
       C3    C4
       C2    H2
       C2    N1
       C4    H4
       C5    H5
       C5    C6
       C6    H6
        O     C
       C2    C3
       C4    C5
       C7    O7
       N1    C6
  [ impropers ]
       C7    C3    O7    SG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ KCR ]
; N-6-crotonyl-L-lysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0320   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2S1 -0.4020   5
       HZ     HGP1  0.2570   5
       CH    CG2O1  0.3780   5
       OH    OG2D1 -0.5550   5
       CX   CG2DC1  0.0500   5
       HX     HGA4  0.1440   5
      CY1   CG2DC1 -0.1270   5
       HY     HGA4  0.1070   5
      CH3    CG331 -0.2700   6
     HH31     HGA3  0.0900   6
     HH32     HGA3  0.0900   6
     HH33     HGA3  0.0900   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ    CH
       CH    CX
       CX    HX
      CY1    HY
      CY1   CH3
      CH3  HH31
      CH3  HH32
      CH3  HH33
        O     C
       CH    OH
       CX   CY1
  [ impropers ]
       CH    CX    NZ    OH
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ KCX ]
; lysine NZ-carboxylic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0460   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2S1 -0.6600   5
       HZ     HGP1  0.1910   5
       CX    CG2O3  0.7770   5
      OQ1    OG2D2 -0.7210   5
      OQ2    OG2D2 -0.7210   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ    CX
       CX   OQ2
        O     C
       CX   OQ1
  [ impropers ]
       CX   OQ1   OQ2    NZ
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ KHB ]
; N~6~-[(3S)-3-hydroxybutanoyl]-L-lysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0200   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2S1 -0.4700   5
       HZ     HGP1  0.3100   5
       C1    CG2O1  0.5100   5
       O1    OG2D1 -0.5100   5
       C2    CG321 -0.1800   5
      H21     HGA2  0.0900   5
      H22     HGA2  0.0900   5
       C3    CG311  0.1400   6
       H3     HGA1  0.0900   6
       O2    OG311 -0.6500   6
      HO2     HGP1  0.4200   6
       C4    CG331 -0.2700   7
      H41     HGA3  0.0900   7
      H42     HGA3  0.0900   7
      H43     HGA3  0.0900   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ    C1
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3    H3
       C3    O2
       C3    C4
       O2   HO2
       C4   H41
       C4   H42
       C4   H43
        O     C
       C1    O1
  [ impropers ]
       C1    C2    NZ    O1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ KPI ]
; (2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0210   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2D1 -0.7060   5
      CX1   CG2DC1  0.3360   5
       C1    CG331 -0.3560   5
      H11     HGA3  0.0900   5
      H12     HGA3  0.0900   5
      H13     HGA3  0.0900   5
      CX2    CG2O3  0.7770   5
       O1    OG2D2 -0.7400   5
       O2    OG2D2 -0.7400   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
      CX1    C1
      CX1   CX2
       C1   H11
       C1   H12
       C1   H13
      CX2    O1
        O     C
       NZ   CX1
      CX2    O2
  [ impropers ]
      CX1   CX2    C1    NZ
      CX2    O2    O1   CX1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ KYN ]
; kynurenine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1900   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG2O5  0.3100   2
       OG    OG2D3 -0.3900   2
       CD   CG2R61  0.0110   2
      CE2   CG2R61  0.1560   2
      NE2    NG2S3 -0.7630   2
     HE21     HGP4  0.3430   2
     HE22     HGP4  0.3430   2
      CE1   CG2R61 -0.1150   3
      HE1    HGR61  0.1150   3
      CZ2   CG2R61 -0.1150   4
      HZ2    HGR61  0.1150   4
      CZ1   CG2R61 -0.1150   5
      HZ1    HGR61  0.1150   5
       CH   CG2R61 -0.1150   6
       HH    HGR61  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    CD
       CD   CE2
      CE2   NE2
      NE2  HE21
      NE2  HE22
      CE1   HE1
      CE1   CZ1
      CZ2   HZ2
      CZ2    CH
      CZ1   HZ1
       CH    HH
        O     C
       CG    OG
       CD   CE1
      CZ1    CH
      CE2   CZ2
  [ impropers ]
       CG    CD    CB    OG
      NE2  HE22  HE21   CE2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LA2 ]
; N~6~-[(6R)-6,8-disulfanyloctanoyl]-L-lysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0200   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2S1 -0.4700   5
       HZ     HGP1  0.3100   5
       C1    CG2O1  0.5100   5
       O1    OG2D1 -0.5100   5
       C2    CG321 -0.1800   6
      H21     HGA2  0.0900   6
      H22     HGA2  0.0900   6
       C3    CG321 -0.1800   7
      H31     HGA2  0.0900   7
      H32     HGA2  0.0900   7
       C4    CG321 -0.1800   8
      H41     HGA2  0.0900   8
      H42     HGA2  0.0900   8
       C5    CG321 -0.1800   9
      H51     HGA2  0.0900   9
      H52     HGA2  0.0900   9
       C6    CG311  0.0750  10
       H6     HGA1  0.0900  10
       S6    SG311 -0.2890  10
      HS6     HGP3  0.1240  10
       C7    CG321 -0.1800  11
      H71     HGA2  0.0900  11
      H72     HGA2  0.0900  11
       C8    CG321 -0.1100  12
      H81     HGA2  0.0900  12
      H82     HGA2  0.0900  12
       S8    SG311 -0.2300  12
      HS8     HGP3  0.1600  12
        C        C  0.5100  13
        O        O -0.5100  13
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ    C1
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6    H6
       C6    S6
       C6    C7
       S6   HS6
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    S8
       S8   HS8
        O     C
       C1    O1
  [ impropers ]
       C1    C2    NZ    O1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LDO ]
; 6-hydroxy-l-norleucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321  0.0500   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       OZ    OG311 -0.6500   5
      HOZ     HGP1  0.4200   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    OZ
       OZ   HOZ
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LE1 ]
; Penicillamine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG301  0.1070   2
      SG3    SG311 -0.2790   2
      HG3     HGP3  0.1140   2
      CG2    CG331 -0.2410   2
     HG23     HGA3  0.0900   2
     HG21     HGA3  0.0900   2
     HG22     HGA3  0.0900   2
      CG1    CG331 -0.2410   2
     HG11     HGA3  0.0900   2
     HG12     HGA3  0.0900   2
     HG13     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   SG3
       CB   CG2
       CB   CG1
      SG3   HG3
      CG2  HG23
      CG2  HG21
      CG2  HG22
      CG1  HG11
      CG1  HG12
      CG1  HG13
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LED ]
; (4r)-5-oxo-l-leucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG311  0.0100   3
       HG     HGA1  0.0900   3
      CD1    CG331 -0.2250   3
     HD11     HGA3  0.0900   3
     HD12     HGA3  0.0900   3
     HD13     HGA3  0.0900   3
      CD2    CG2O4  0.1580   3
      HD2    HGR52  0.0740   3
       OE    OG2D1 -0.3770   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1  HD13
      CD2   HD2
        O     C
      CD2    OE
  [ impropers ]
      CD2    CG    OE   HD2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LEF ]
; (4s)-5-fluoro-l-leucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG311  0.0080   3
       HG     HGA1  0.0900   3
      CD1    CG322 -0.1710   3
     HD11     HGA6  0.1410   3
     HD12     HGA6  0.1410   3
       F1     FGA1 -0.2090   3
      CD2    CG331 -0.2700   3
     HD21     HGA3  0.0900   3
     HD22     HGA3  0.0900   3
     HD23     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1    F1
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LEM ]
; alpha-methyl amino acid, leucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA       CT  0.1600   1
      CB1      CT3 -0.2700   2
      HB1      HA3  0.0900   2
      HB2      HA3  0.0900   2
      HB3      HA3  0.0900   2
      CB2      CT2 -0.1800   3
      HB4      HA2  0.0900   3
      HB5      HA2  0.0900   3
       CG      CT1 -0.0900   4
       HG      HA1  0.0900   4
      CD1      CT3 -0.2700   5
     HD11      HA3  0.0900   5
     HD12      HA3  0.0900   5
     HD13      HA3  0.0900   5
      CD2      CT3 -0.2700   6
     HD21      HA3  0.0900   6
     HD22      HA3  0.0900   6
     HD23      HA3  0.0900   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
      CB1    CA
       CG   CB2
      CD1    CG
      CD2    CG
        N    HN
        N    CA
        C    CA
        C    +N
       CA   CB2
      CB2   HB4
      CB2   HB5
       CG    HG
      CD1  HD11
      CB1   HB1
      CB1   HB2
      CB1   HB3
      CD1  HD12
      CD1  HD13
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LLP ]
; (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0570   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2D1 -0.2760   5
      C4'   CG2DC1  0.0540   5
      H4'     HGA4  0.1330   5
       C4   CG2R61  0.1040   5
       C3   CG2R61  0.0500   5
       O3    OG311 -0.5440   5
      HO3     HGP1  0.3700   5
       C2   CG2R61  0.4470   5
      C2'    CG331 -0.2700   5
     H2'1     HGA3  0.0900   5
     H2'2     HGA3  0.0900   5
     H2'3     HGA3  0.0900   5
       N1   NG2R60 -0.6200   5
       C6   CG2R61  0.1430   5
       H6    HGR62  0.1230   5
       C5   CG2R61 -0.1070   5
      C5'    CG321 -0.1710   6
     H5'1     HGA2  0.0900   6
     H5'2     HGA2  0.0900   6
      OP4    OG303 -0.4040   6
        P      PG2  1.0950   6
      OP1    OG2P1 -0.9000   6
      OP2    OG2P1 -0.9000   6
      OP3    OG2P1 -0.9000   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
      C4'   H4'
      C4'    C4
       C4    C5
       C3    O3
       C3    C2
       O3   HO3
       C2   C2'
      C2'  H2'1
      C2'  H2'2
      C2'  H2'3
       N1    C6
       C6    H6
       C5   C5'
      C5'  H5'1
      C5'  H5'2
      C5'   OP4
      OP4     P
        P   OP2
        P   OP3
        O     C
       NZ   C4'
       C4    C3
       C5    C6
       C2    N1
        P   OP1
  [ impropers ]
      C4'    C4    NZ   H4'
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LLPP ]
; (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321  0.1200   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2D1 -0.5070   5
      C4'   CG2DC1 -0.0320   5
      H4'     HGA4  0.1050   5
       C4   CG2R61  0.2340   5
       C3   CG2R61  0.0500   5
       O3    OG311 -0.4950   5
      HO3     HGP1  0.3820   5
       C2   CG2R61  0.3020   5
      C2'    CG331 -0.2700   5
     H2'1     HGA3  0.0900   5
     H2'2     HGA3  0.0900   5
     H2'3     HGA3  0.0900   5
       N1   NG2R60 -0.5770   5
       C6   CG2R61  0.0740   5
       H6    HGR62  0.0990   5
       C5   CG2R61  0.0650   5
      C5'    CG321 -0.0720   6
     H5'1     HGA2  0.0900   6
     H5'2     HGA2  0.0900   6
      OP4    OG303 -0.6310   6
        P      PG1  1.5030   6
      OP1    OG2P1 -0.8250   6
      OP2    OG2P1 -0.8250   6
      OP3    OG311 -0.6680   6
     HOP3     HGP1  0.3380   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
      C4'   H4'
      C4'    C4
       C4    C5
       C3    O3
       C3    C2
       O3   HO3
       C2   C2'
      C2'  H2'1
      C2'  H2'2
      C2'  H2'3
       N1    C6
       C6    H6
       C5   C5'
      C5'  H5'1
      C5'  H5'2
      C5'   OP4
      OP4     P
        P   OP2
        P   OP3
      OP3  HOP3
        O     C
       NZ   C4'
       C4    C3
       C5    C6
       C2    N1
        P   OP1
  [ impropers ]
      C4'    C4    NZ   H4'
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LME ]
; (3r)-3-methyl-l-glutamic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
       HB     HGA1  0.0900   2
      CG2    CG331 -0.2700   3
     HG21     HGA3  0.0900   3
     HG22     HGA3  0.0900   3
     HG23     HGA3  0.0900   3
      CG1    CG321 -0.4040   4
     HG12     HGA2  0.0900   4
     HG11     HGA2  0.0900   4
       CD    CG2O3  0.6940   4
      OE1    OG2D2 -0.7350   4
      OE2    OG2D2 -0.7350   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG2
       CB   CG1
      CG2  HG21
      CG2  HG22
      CG2  HG23
      CG1  HG12
      CG1  HG11
      CG1    CD
       CD   OE2
        O     C
       CD   OE1
  [ impropers ]
       CD   OE2   OE1   CG1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LMQ ]
; 3-methyl-l-glutamine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
       HB     HGA1  0.0900   2
      CG2    CG331 -0.2700   3
     HG23     HGA3  0.0900   3
     HG21     HGA3  0.0900   3
     HG22     HGA3  0.0900   3
      CG1    CG321 -0.1800   4
     HG11     HGA2  0.0900   4
     HG12     HGA2  0.0900   4
       CD    CG2O1  0.5500   5
      OE1    OG2D1 -0.5500   5
      NE2    NG2S2 -0.6200   6
     HE21     HGP1  0.3100   6
     HE22     HGP1  0.3100   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG2
       CB   CG1
      CG2  HG23
      CG2  HG21
      CG2  HG22
      CG1  HG11
      CG1  HG12
      CG1    CD
       CD   NE2
      NE2  HE21
      NE2  HE22
        O     C
       CD   OE1
  [ impropers ]
       CD   CG1   NE2   OE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LVG ]
; vinylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG2D1 -0.1500   2
       HB     HGA4  0.1500   2
       CG    CG2D2 -0.4200   3
      HG1     HGA5  0.2100   3
      HG2     HGA5  0.2100   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CG   HG1
       CG   HG2
        O     C
       CB    CG
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LVN ]
; 4-oxo-l-valine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.0440   2
       HB     HGA1  0.0900   2
      CG1    CG2O4  0.1400   2
     HG11    HGR52  0.0880   2
      OG1    OG2D1 -0.3910   2
      CG2    CG331 -0.2410   2
     HG21     HGA3  0.0900   2
     HG22     HGA3  0.0900   2
     HG23     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG1
       CB   CG2
      CG1  HG11
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
      CG1   OG1
  [ impropers ]
      CG1    CB   OG1  HG11
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LYM ]
; alpha-methyl amino acid, lysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA       CT  0.1600   1
      CB1      CT3 -0.2700   2
      HB1      HA3  0.0900   2
      HB2      HA3  0.0900   2
      HB3      HA3  0.0900   2
      CB2      CT2 -0.1800   3
      HB4      HA2  0.0900   3
      HB5      HA2  0.0900   3
       CG      CT2 -0.1800   4
      HG1      HA2  0.0900   4
      HG2      HA2  0.0900   4
       CD      CT2 -0.1800   5
      HD1      HA2  0.0900   5
      HD2      HA2  0.0900   5
       CE      CT2  0.2100   6
      HE1      HA2  0.0500   6
      HE2      HA2  0.0500   6
       NZ      NH3 -0.3000   6
      HZ1       HC  0.3300   6
      HZ2       HC  0.3300   6
      HZ3       HC  0.3300   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
      CB2    CA
       CG   CB2
       CD    CG
       CE    CD
       NZ    CE
        N    HN
        N    CA
        C    CA
        C    +N
       CA   CB1
      CB1   HB1
      CB1   HB2
      CB1   HB3
      CB2   HB4
      CB2   HB5
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       CE   HE1
       CE   HE2
        O     C
       NZ   HZ1
       NZ   HZ2
       NZ   HZ3
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LYX ]
; N''-(2-coenzyme A)-propanoyl-lysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0200   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2S1 -0.4700   5
       HZ     HGP1  0.3100   5
      C23    CG2O1  0.5100   5
      O33    OG2D1 -0.5100   5
      C21    CG311 -0.0400   6
      H21     HGA1  0.0900   6
      C22    CG331 -0.2700   6
     H221     HGA3  0.0900   6
     H222     HGA3  0.0900   6
     H223     HGA3  0.0900   6
      S20    SG311 -0.1000   6
      C19    CG321 -0.1300   6
     H191     HGA2  0.0900   6
     H192     HGA2  0.0900   6
      C18    CG321 -0.0200   7
     H181     HGA2  0.0900   7
     H182     HGA2  0.0900   7
      N17    NG2S1 -0.4700   7
      H17     HGP1  0.3100   7
      C16    CG2O1  0.5100   7
      O34    OG2D1 -0.5100   7
      C15    CG321 -0.1800   8
     H151     HGA2  0.0900   8
     H152     HGA2  0.0900   8
      C14    CG321 -0.0200   9
     H141     HGA2  0.0900   9
     H142     HGA2  0.0900   9
      N13    NG2S1 -0.4700   9
      H13     HGP1  0.3100   9
      C12    CG2O1  0.5100   9
      O35    OG2D1 -0.5100   9
      C10    CG311  0.1400  10
      H10     HGA1  0.0900  10
      O11    OG311 -0.6500  10
      H11     HGP1  0.4200  10
       C7    CG301  0.0000  11
       C8    CG331 -0.2700  11
      H81     HGA3  0.0900  11
      H82     HGA3  0.0900  11
      H83     HGA3  0.0900  11
       C9    CG331 -0.2700  12
      H91     HGA3  0.0900  12
      H92     HGA3  0.0900  12
      H93     HGA3  0.0900  12
       C6    CG321 -0.0800  13
      H61     HGA2  0.0900  13
      H62     HGA2  0.0900  13
       O5    OG303 -0.6200  13
       P4      PG1  1.5000  13
      O36    OG2P1 -0.8200  13
      O37    OG2P1 -0.8200  13
       O3    OG304 -0.6800  13
       P2      PG1  1.5000  13
       O1    OG2P1 -0.8200  13
      O38    OG2P1 -0.8200  13
      O39    OG303 -0.6200  13
      C40    CG321 -0.0800  13
     H401     HGA2  0.0900  13
     H402     HGA2  0.0900  13
      C41   CG3C51  0.1600  14
      H41     HGA1  0.0900  14
      O61   OG3C51 -0.5000  14
      C50   CG3C51  0.1600  14
      H50     HGA1  0.0900  14
      C42   CG3C51  0.0100  15
      H42     HGA1  0.0900  15
      O43    OG303 -0.6200  15
      P44      PG1  1.5000  15
      O45    OG2P1 -0.8200  15
      O46    OG2P1 -0.8200  15
      O47    OG311 -0.6800  15
      H47     HGP1  0.3400  15
      C48   CG3C51  0.1400  16
      H48     HGA1  0.0900  16
      O49    OG311 -0.6500  16
      H49     HGP1  0.4200  16
      N51   NG2R51 -0.0500  17
      C52   CG2R53  0.3400  17
      H52    HGR52  0.1200  17
      N53   NG2R50 -0.7100  17
      C54   CG2RC0  0.2800  17
      C55   CG2RC0  0.4300  17
      N56   NG2R62 -0.7500  17
      C57   CG2R64  0.5000  17
      H57    HGR62  0.1300  17
      N58   NG2R62 -0.7400  17
      C59   CG2R64  0.4600  17
      N60    NG2S3 -0.7700  17
     H601     HGP4  0.3800  17
     H602     HGP4  0.3800  17
        C        C  0.5100  18
        O        O -0.5100  18
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ   C23
      C23   C21
      C21   H21
      C21   C22
      C21   S20
      C22  H221
      C22  H222
      C22  H223
      S20   C19
      C19  H191
      C19  H192
      C19   C18
      C18  H181
      C18  H182
      C18   N17
      N17   H17
      N17   C16
      C16   C15
      C15  H151
      C15  H152
      C15   C14
      C14  H141
      C14  H142
      C14   N13
      N13   H13
      N13   C12
      C12   C10
      C10   H10
      C10   O11
      C10    C7
      O11   H11
       C7    C8
       C7    C9
       C7    C6
       C8   H81
       C8   H82
       C8   H83
       C9   H91
       C9   H92
       C9   H93
       C6   H61
       C6   H62
       C6    O5
       O5    P4
       P4   O37
       P4    O3
       O3    P2
       P2   O38
       P2   O39
      O39   C40
      C40  H401
      C40  H402
      C40   C41
      C41   H41
      C41   O61
      C41   C42
      O61   C50
      C50   H50
      C50   C48
      C50   N51
      C42   H42
      C42   O43
      C42   C48
      O43   P44
      P44   O46
      P44   O47
      O47   H47
      C48   H48
      C48   O49
      O49   H49
      N51   C52
      N51   C55
      C52   H52
      N53   C54
      C54   C59
      C55   N56
      C57   H57
      C57   N58
      C59   N60
      N60  H601
      N60  H602
        O     C
      C23   O33
      C16   O34
      C12   O35
       P4   O36
       O1    P2
      N58   C59
      N56   C57
      N53   C52
      C54   C55
      P44   O45
  [ impropers ]
      C23   C21    NZ   O33
      C16   C15   N17   O34
      C12   C10   N13   O35
      C59   C54   N58   N60
      N60  H601  H602   C59
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LYZ ]
; 5-hydroxylysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG311  0.1400   4
       HD     HGA1  0.0900   4
       OH    OG311 -0.6500   4
       HH     HGP1  0.4200   4
       CE    CG324  0.2100   5
      HE1     HGA2  0.0500   5
      HE2     HGA2  0.0500   5
       NZ    NG3P3 -0.3000   5
      HZ1     HGP2  0.3300   5
      HZ2     HGP2  0.3300   5
      HZ3     HGP2  0.3300   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD    HD
       CD    OH
       CD    CE
       OH    HH
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   HZ1
       NZ   HZ2
       NZ   HZ3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ M0H ]
; S-(hydroxymethyl)-L-cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0480   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.2110   2
       CD    CG321  0.0730   2
      HD1     HGA2  0.0900   2
      HD2     HGA2  0.0900   2
       OE    OG311 -0.5720   2
       HE     HGP1  0.3980   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
       CD    OE
       OE    HE
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ M2S ]
; 3,3-dimethyl-methionine sulfoxide
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG301  0.0000   2
      CG1    CG331 -0.2700   3
     HG13     HGA3  0.0900   3
     HG11     HGA3  0.0900   3
     HG12     HGA3  0.0900   3
      CG2    CG331 -0.2700   4
     HG21     HGA3  0.0900   4
     HG22     HGA3  0.0900   4
     HG23     HGA3  0.0900   4
       CG    CG321 -0.0410   5
      HG1     HGA2  0.0900   5
      HG2     HGA2  0.0900   5
       SD    SG3O3  0.2610   5
       OE    OG2P1 -0.5050   5
       CE    CG331 -0.1650   5
      HE1     HGA3  0.0900   5
      HE2     HGA3  0.0900   5
      HE3     HGA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG1
       CB   CG2
       CB    CG
      CG1  HG13
      CG1  HG11
      CG1  HG12
      CG2  HG21
      CG2  HG22
      CG2  HG23
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE   HE3
        O     C
       SD    OE
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ M3L ]
; N-trimethyllysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG324 -0.1000   5
      HE1     HGP5  0.2500   5
      HE2     HGP5  0.2500   5
       NZ    NG3P0 -0.6000   5
      CM1    CG334 -0.3500   5
     HM11     HGP5  0.2500   5
     HM12     HGP5  0.2500   5
     HM13     HGP5  0.2500   5
      CM2    CG334 -0.3500   5
     HM21     HGP5  0.2500   5
     HM22     HGP5  0.2500   5
     HM23     HGP5  0.2500   5
      CM3    CG334 -0.3500   5
     HM31     HGP5  0.2500   5
     HM32     HGP5  0.2500   5
     HM33     HGP5  0.2500   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   CM1
       NZ   CM2
       NZ   CM3
      CM1  HM11
      CM1  HM12
      CM1  HM13
      CM2  HM21
      CM2  HM22
      CM2  HM23
      CM3  HM31
      CM3  HM32
      CM3  HM33
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MAA ]
; N-methyl-L-alanine
  [ atoms ]
        N    NG2S0 -0.2240   1
       CA    CG311  0.0220   1
       HA     HGA1  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
       CM    CG331 -0.1580   1
      HM1     HGA3  0.0900   1
      HM2     HGA3  0.0900   1
      HM3     HGA3  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    CA
        N    CM
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB   HB3
       CM   HM1
       CM   HM2
       CM   HM3
        C    +N
        C     O
  [ impropers ]
        C    CA    +N     O
        N    -C    CA    CM

[ MCL ]
; NZ-(1-carboxyethyl)-lysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0190   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2D1 -0.6930   5
      CX1   CG2DC1  0.3400   5
       C1    CG331 -0.3410   5
      H11     HGA3  0.0900   5
      H12     HGA3  0.0900   5
      H13     HGA3  0.0900   5
      CX2    CG2O3  0.7610   5
       O1    OG2D2 -0.7490   5
       O2    OG2D2 -0.7490   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
      CX1    C1
      CX1   CX2
       C1   H11
       C1   H12
       C1   H13
      CX2    O2
        O     C
       NZ   CX1
      CX2    O1
  [ impropers ]
      CX1   CX2    C1    NZ
      CX2    O2    O1   CX1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MCS ]
; malonyl cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1720   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
      SAI    SG311 -0.2020   2
      CAK    CG2O2  0.7120   2
      OAC    OG2D1 -0.4850   2
      CAG    CG321 -0.4540   2
      HG1     HGA2  0.0900   2
      HG2     HGA2  0.0900   2
      CAJ    CG2O3  0.5690   2
      OAE    OG2D2 -0.6640   2
      OAB    OG2D2 -0.6640   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB   SAI
      SAI   CAK
      CAK   CAG
      CAG   HG1
      CAG   HG2
      CAG   CAJ
      CAJ   OAE
        O     C
      CAJ   OAB
      CAK   OAC
  [ impropers ]
      CAK   CAG   OAC   SAI
      CAJ   OAB   OAE   CAG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MDO ]
; [2-((1S)-1-aminoethyl)-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
      CA1    CG311  0.2700   1
      HA1     HGA1  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
       C1   CG2R53  0.2330   1
       N2   NG2R50 -0.6790   1
       N3   NG2R51 -0.0310   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.4660   1
      CB2   CG2DC3 -0.5930   1
     HB21     HGA5  0.2300   1
     HB22     HGA5  0.2300   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    HN
        N   CA1
      CA1   HA1
      CA1    CB
      CA1    C1
       CB   HB1
       CB   HB2
       CB   HB3
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2   CA2
      CB2  HB21
      CB2  HB22
      CA3  HA31
      CA3  HA32
      CA3     C
        N    -C
        C    +N
        C     O
       C1    N2
       C2    O2
      CA2   CB2
  [ impropers ]
       C2   CA2    N3    O2
        C   CA3    +N     O
        N    -C   CA1    HN

[ ME0 ]
; hydroxy-l-methionine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.0350   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       SD    SG311 -0.2400   3
       CE    CG321  0.0910   3
      HE1     HGA2  0.0900   3
      HE2     HGA2  0.0900   3
       OZ    OG311 -0.5740   3
       HZ     HGP1  0.3980   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE    OZ
       OZ    HZ
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MEG ]
; (3s)-3-methyl-l-glutamic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311 -0.0900   2
       HB     HGA1  0.0900   2
      CG2    CG331 -0.2700   3
     HG22     HGA3  0.0900   3
     HG21     HGA3  0.0900   3
     HG23     HGA3  0.0900   3
      CG1    CG321 -0.2800   4
     HG12     HGA2  0.0900   4
     HG11     HGA2  0.0900   4
       CD    CG2O3  0.6200   4
      OE1    OG2D2 -0.7600   4
      OE2    OG2D2 -0.7600   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   CG1
       CB   CG2
      CG1  HG12
      CG1  HG11
      CG1    CD
       CD   OE2
      CG2  HG22
      CG2  HG21
      CG2  HG23
        O     C
       CD   OE1
  [ impropers ]
       CD   OE2   OE1   CG1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MEN ]
; n-methyl-asparagine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG2O1  0.5100   3
      OD1    OG2D1 -0.5100   3
       ND    NG2S1 -0.4700   3
       HD     HGP1  0.3100   3
       CE    CG331 -0.1100   3
      HE2     HGA3  0.0900   3
      HE1     HGA3  0.0900   3
      HE3     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    ND
       ND    HD
       ND    CE
       CE   HE2
       CE   HE1
       CE   HE3
        O     C
       CG   OD1
  [ impropers ]
       CG    CB    ND   OD1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MEQ ]
; n5-methyl-glutamine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG2O1  0.5100   4
      OE1    OG2D1 -0.5100   4
      NE2    NG2S1 -0.4700   4
      HE2     HGP1  0.3100   4
       CZ    CG331 -0.1100   4
      HZ1     HGA3  0.0900   4
      HZ2     HGA3  0.0900   4
      HZ3     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   NE2
      NE2   HE2
      NE2    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3
        O     C
       CD   OE1
  [ impropers ]
       CD    CG   NE2   OE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MGY ]
; N-methylglycine, kevo
  [ atoms ]
        N        N -0.3500   1
       CN      CT3 -0.0900   1
      HN1      HA3  0.0900   1
      HN2      HA3  0.0900   1
      HN3      HA3  0.0900   1
       CA      CT2  0.0800   1
      HA1      HB2  0.0900   1
      HA2      HB2  0.0900   1
        C        C  0.4300   1
        O        O -0.5200   1
  [ bonds ]
       -C     N
        N    CN
       CN   HN1
       CN   HN2
       CN   HN3
        N    CA
       CA     C
       CA   HA1
       CA   HA2
        C    +N
        C     O
  [ impropers ]
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MHO ]
; s-oxymethionine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.0600   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       SD    SG3O3  0.3100   3
       OD    OG2P1 -0.5500   3
       CE    CG331 -0.1500   3
      HE1     HGA3  0.0900   3
      HE2     HGA3  0.0900   3
      HE3     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE   HE3
        O     C
       SD    OD
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MHS ]
; N1-methylated histidine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0410   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.3060   2
      ND1   NG2R51 -0.0380   2
       CM    CG331 -0.0440   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
      CD2   CG2R51  0.2180   2
      HD2    HGR52  0.1020   2
      CE1   CG2R53  0.2400   2
      HE1    HGR52  0.0970   2
      NE2   NG2R50 -0.6780   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      ND1    CM
      ND1   CE1
       CM   HM1
       CM   HM2
       CM   HM3
      CD2   HD2
      CD2   NE2
      CE1   HE1
        O     C
       CG   CD2
      CE1   NE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MHSP ]
; N1-methylated histidine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0200   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1630   2
      ND1   NG2R52 -0.4460   2
       CM    CG334  0.1730   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
      CD2   CG2R51  0.0890   2
      HD2    HGR52  0.1690   2
      CE1   CG2R53  0.3230   2
      HE1    HGR53  0.1920   2
      NE2   NG2R52 -0.5350   2
      HE2     HGP2  0.4420   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      ND1    CM
      ND1   CE1
       CM   HM1
       CM   HM2
       CM   HM3
      CD2   HD2
      CD2   NE2
      CE1   HE1
      NE2   HE2
        O     C
       CG   CD2
      CE1   NE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MIR ]
; monoethylphosphorylserine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.5700   2
        P      PG1  1.5000   2
      O1P    OG2P1 -0.7800   2
      O2P    OG2P1 -0.7800   2
      O3P    OG303 -0.5700   2
       C1    CG321 -0.0800   2
      H11     HGA2  0.0900   2
      H12     HGA2  0.0900   2
       C2    CG331 -0.2700   3
      H21     HGA3  0.0900   3
      H22     HGA3  0.0900   3
      H23     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG     P
        P   O1P
        P   O3P
      O3P    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2   H23
        O     C
        P   O2P
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MLY ]
; N-dimethyl-lysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG324  0.2340   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG3P1 -0.5620   5
       HZ     HGP2  0.3200   5
      CH1    CG334  0.1440   5
     HH11     HGA3  0.0900   5
     HH12     HGA3  0.0900   5
     HH13     HGA3  0.0900   5
      CH2    CG334  0.1440   5
     HH21     HGA3  0.0900   5
     HH22     HGA3  0.0900   5
     HH23     HGA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ   CH1
       NZ   CH2
      CH1  HH11
      CH1  HH12
      CH1  HH13
      CH2  HH21
      CH2  HH22
      CH2  HH23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MLZ ]
; N-methyl-lysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1230   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG324  0.1780   4
      HE1     HGA2  0.0900   4
      HE2     HGA2  0.0900   4
       NZ    NG3P2 -0.4720   4
      HZ1     HGP2  0.3370   4
      HZ2     HGP2  0.3370   4
       CM    CG334  0.1130   4
     HCM1     HGA3  0.0900   4
     HCM3     HGA3  0.0900   4
     HCM2     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   HZ1
       NZ   HZ2
       NZ    CM
       CM  HCM1
       CM  HCM3
       CM  HCM2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MOT5 ]
; 5-methoxy-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0460   3
      CD1   CG2R51 -0.1630   3
      HD1    HGR52  0.2200   3
      CD2   CG2RC0  0.1220   3
      NE1   NG2R51 -0.5180   3
      HE1     HGP1  0.3630   3
      CE2   CG2RC0  0.2300   3
      CE3   CG2R61 -0.2620   3
      HE3    HGR61  0.2010   3
      CZ2   CG2R61 -0.2830   3
      HZ2    HGR61  0.1950   3
      CZ3   CG2R61  0.1620   3
      OZ3    OG301 -0.3910   3
      CJ3    CG331 -0.1000   3
     HJ31     HGA3  0.0900   3
     HJ32     HGA3  0.0900   3
     HJ33     HGA3  0.0900   3
      CH2   CG2R61 -0.1960   3
      HH2    HGR61  0.1960   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   OZ3
      CZ3   CH2
      OZ3   CJ3
      CJ3  HJ31
      CJ3  HJ32
      CJ3  HJ33
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MP34 ]
; 3,4-dimethyl-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CD1   CG2R61 -0.1150   5
      HD1    HGR61  0.1150   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
      CE1   CG2R61  0.0000   7
       CZ   CG2R61  0.0000   7
       CJ    CG331 -0.2700   8
      HJ1     HGA3  0.0900   8
      HJ2     HGA3  0.0900   8
      HJ3     HGA3  0.0900   8
       CH    CG331 -0.2700   9
      HH1     HGA3  0.0900   9
      HH2     HGA3  0.0900   9
      HH3     HGA3  0.0900   9
        C        C  0.5100  10
        O        O -0.5100  10
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD2   HD2
      CD1   HD1
      CD1   CE1
      CE2   HE2
      CE2    CZ
      CE1    CJ
       CZ    CH
       CJ   HJ1
       CJ   HJ2
       CJ   HJ3
       CH   HH1
       CH   HH2
       CH   HH3
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MP8 ]
; (4R)-4-methyl-L-proline
  [ atoms ]
        N    NG2S0 -0.2850   1
       CA   CG3C51  0.0190   1
       HA     HGA1  0.0900   1
       CB   CG3C52 -0.1890   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CD   CG3C52 -0.0000   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
       CG   CG3C51 -0.0820   1
       HG     HGA1  0.0900   1
       CE    CG331 -0.2730   1
      HE1     HGA3  0.0900   1
      HE2     HGA3  0.0900   1
      HE3     HGA3  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    CA
        N    CD
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    CG
       CD   HD1
       CD   HD2
       CD    CG
       CG    HG
       CG    CE
       CE   HE1
       CE   HE2
       CE   HE3
        C    +N
        C     O
  [ impropers ]
        C    CA    +N     O
        N    -C    CA    CD

[ MPH2 ]
; 2-methyl-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CD1   CG2R61  0.0000   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
      CE1   CG2R61 -0.1150   7
      HE1    HGR61  0.1150   7
       CH    CG331 -0.2700   8
      HH1     HGA3  0.0900   8
      HH2     HGA3  0.0900   8
      HH3     HGA3  0.0900   8
       CZ   CG2R61 -0.1150   9
       HZ    HGR61  0.1150   9
        C        C  0.5100  10
        O        O -0.5100  10
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD2   HD2
      CD1   CE1
      CD1    CH
      CE2   HE2
      CE2    CZ
      CE1   HE1
       CH   HH1
       CH   HH2
       CH   HH3
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MTR5 ]
; 5-methyl-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0430   3
      CD1   CG2R51 -0.1630   3
      HD1    HGR52  0.2200   3
      CD2   CG2RC0  0.1200   3
      NE1   NG2R51 -0.5180   3
      HE1     HGP1  0.3630   3
      CE2   CG2RC0  0.2300   3
      CE3   CG2R61 -0.2620   3
      HE3    HGR61  0.2010   3
      CZ2   CG2R61 -0.2850   3
      HZ2    HGR61  0.1950   3
      CZ3   CG2R61 -0.0580   3
      CH2   CG2R61 -0.1960   4
      HH2    HGR61  0.1960   4
      CJ3    CG331 -0.2700   5
     HJ31     HGA3  0.0900   5
     HJ32     HGA3  0.0900   5
     HJ33     HGA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   CH2
      CZ3   CJ3
      CH2   HH2
      CJ3  HJ31
      CJ3  HJ32
      CJ3  HJ33
        O     C
       CG   CD1
      CD2   CE2
      CH2   CZ2
      CE3   CZ3
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MTR6 ]
; 6-methyl-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0430   3
      CD1   CG2R51 -0.1630   3
      HD1    HGR52  0.2200   3
      CD2   CG2RC0  0.1010   3
      NE1   NG2R51 -0.5180   3
      HE1     HGP1  0.3630   3
      CE2   CG2RC0  0.2490   3
      CE3   CG2R61 -0.2590   3
      HE3    HGR61  0.2010   3
      CZ2   CG2R61 -0.2880   3
      HZ2    HGR61  0.1950   3
      CZ3   CG2R61 -0.2370   3
      HZ3    HGR61  0.1960   3
      CH2   CG2R61 -0.0170   3
      CJ2    CG331 -0.2700   4
     HJ21     HGA3  0.0900   4
     HJ22     HGA3  0.0900   4
     HJ23     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CH2   CJ2
      CJ2  HJ21
      CJ2  HJ22
      CJ2  HJ23
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MTY ]
; meta-tyrosine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CD1   CG2R61 -0.1150   5
      HD1    HGR61  0.1150   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
      CE1   CG2R61  0.1100   7
      OE1    OG311 -0.5300   7
      HE1     HGP1  0.4200   7
       CZ   CG2R61 -0.1150   8
       HZ    HGR61  0.1150   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   CD2
      CD2   HD2
      CD1   HD1
      CD1   CE1
      CE2   HE2
      CE2    CZ
      CE1   OE1
      OE1   HE1
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ NAL ]
; 2-naphthyl-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CD1   CG2R61 -0.1150   5
      HD1    HGR61  0.1150   5
      CE2   CG2R61  0.0000   6
      CE1   CG2R61 -0.1150   7
      HE1    HGR61  0.1150   7
       CZ   CG2R61  0.0000   8
      CH2   CG2R61 -0.1150   9
      HH2    HGR61  0.1150   9
      CH1   CG2R61 -0.1150  10
      HH1    HGR61  0.1150  10
      CJ2   CG2R61 -0.1150  11
      HJ2    HGR61  0.1150  11
      CJ1   CG2R61 -0.1150  12
      HJ1    HGR61  0.1150  12
        C        C  0.5100  13
        O        O -0.5100  13
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD2   HD2
      CD1   HD1
      CD1   CE1
      CE2    CZ
      CE2   CH2
      CE1   HE1
      CE1    CZ
       CZ   CH1
      CH2   HH2
      CH1   HH1
      CJ2   HJ2
      CJ2   CJ1
      CJ1   HJ1
        O     C
       CG   CD1
      CD2   CE2
      CH2   CJ2
      CH1   CJ1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ NAO1 ]
; 5-hydroxy-1-naphthalene
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CE1   CG2R61  0.0000   5
      CH1   CG2R61 -0.1150   6
      HH1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
      CH2   CG2R61 -0.1150   8
      HH2    HGR61  0.1150   8
       CZ   CG2R61 -0.1150   9
       HZ    HGR61  0.1150   9
      CJ1   CG2R61  0.1100  10
      OJ1    OG311 -0.5300  10
      HJ1     HGP1  0.4200  10
      CJ2   CG2R61 -0.1150  11
      HJ2    HGR61  0.1150  11
        C        C  0.5100  12
        O        O -0.5100  12
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
      CD1   CH1
      CD2   HD2
      CD2   CE2
      CE1   CH2
      CE1    CZ
      CH1   HH1
      CE2   HE2
      CH2   HH2
       CZ    HZ
      CJ1   OJ1
      CJ1   CJ2
      OJ1   HJ1
      CJ2   HJ2
        O     C
      CH1   CJ1
      CH2   CJ2
      CD1   CE1
       CG   CD2
       CZ   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ NAO2 ]
; 6-hydroxy-2-naphthalene
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61  0.0000   7
       CZ   CG2R61  0.0000   7
      CH2   CG2R61 -0.1150   8
      HH2    HGR61  0.1150   8
      CH1   CG2R61 -0.1150   9
      HH1    HGR61  0.1150   9
      CJ2   CG2R61  0.1100  10
      OJ2    OG311 -0.5300  10
      HJ2     HGP1  0.4200  10
      CJ1   CG2R61 -0.1150  11
      HJ1    HGR61  0.1150  11
        C        C  0.5100  12
        O        O -0.5100  12
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2    CZ
      CE2   CH2
       CZ   CH1
      CH2   HH2
      CH1   HH1
      CJ2   OJ2
      CJ2   CJ1
      OJ2   HJ2
      CJ1   HJ1
        O     C
       CG   CD1
      CD2   CE2
       CZ   CE1
      CJ1   CH1
      CJ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ NAPH ]
; residue with naphthalene sidechain. based on PHE, adm, 2020/6
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.1150   5
      HE1       HP  0.1150   5
       CZ       CA  0.0000   6
      CD2       CA -0.1150   7
      HD2       HP  0.1150   7
      CE2       CA  0.0000   8
       CH       CA -0.1150   9
       HH       HP  0.1150   9
      CTH       CA -0.1150  10
      HTH       HP  0.1150  10
      CZ1       CA -0.1150  11
      HZ1       HP  0.1150  11
      CH1       CA -0.1150  12
      HH1       HP  0.1150  12
        C        C  0.5100  13
        O        O -0.5100  13
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
        O     C
      CD1    CG
       CZ   CE1
      CE2   CD2
      CE2   CZ1
       CZ    CH
       CH   CTH
      CTH   CH1
      CH1   CZ1
       CH    HH
      CTH   HTH
      CH1   HH1
      CZ1   HZ1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ NEP ]
; N1-phosphonohistidine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2050   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1600   2
      ND1   NG2R50 -0.8860   2
      CD2   CG2R51 -0.1210   2
      HD2    HGR52  0.1590   2
      CE1   CG2R53  0.2680   2
      HE1    HGR52  0.1810   2
      NE2   NG2R51 -0.3140   2
        P      PG2  1.5390   2
      O1P    OG2P1 -0.9870   2
      O2P    OG2P1 -0.9870   2
      O3P    OG2P1 -0.9870   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      CD2   HD2
      CD2   NE2
      CE1   HE1
      CE1   NE2
      NE2     P
        P   O1P
        P   O2P
        O     C
      ND1   CE1
       CG   CD2
        P   O3P
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ NIY ]
; meta-nitro-tyrosine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0440   3
      CD1   CG2R61 -0.2510   3
      HD1    HGR61  0.1680   3
      CD2   CG2R61  0.0440   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61  0.2750   3
       NN    NG2O1  0.2150   3
      ON1    OG2N1 -0.2880   3
      ON2    OG2N1 -0.2880   3
      CE2   CG2R61 -0.1100   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61  0.1260   3
       OH    OG311 -0.5080   3
       HH     HGP1  0.3430   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1    NN
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH    HH
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
       NN   ON1
       NN   ON2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ NLE ]
; Nor-leucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1800   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       CE      CT3 -0.2700   5
      HE1      HA3  0.0900   5
      HE2      HA3  0.0900   5
      HE3      HA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       CE    CD
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       CE   HE1
       CE   HE2
       CE   HE3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ NMGLYD ]
; N-methylglycine dipeptide, kevo
  [ atoms ]
       C1      CT3 -0.1900   1
      H11      HA3  0.0900   1
      H12      HA3  0.0900   1
      H13      HA3  0.0900   1
       C2        C  0.4300   1
       O2        O -0.5200   1
       N3        N -0.3500   1
       C3      CT3 -0.0900   1
      H31      HA3  0.0900   1
      H32      HA3  0.0900   1
      H33      HA3  0.0900   1
       C4      CT2  0.0800   1
      H41      HB2  0.0900   1
      H42      HB2  0.0900   1
       C5        C  0.4300   1
       O5        O -0.5200   1
       N6        N -0.3500   1
       C6      CT3 -0.0900   1
      H61      HA3  0.0900   1
      H62      HA3  0.0900   1
      H63      HA3  0.0900   1
       C7      CT3 -0.0900   1
      H71      HA3  0.0900   1
      H72      HA3  0.0900   1
      H73      HA3  0.0900   1
  [ bonds ]
       C1    C2
       C1   H11
       C1   H12
       C1   H13
       C2    N3
       C2    O2
       N3    C4
       N3    C3
       C3   H31
       C3   H32
       C3   H33
       C4    C5
       C4   H41
       C4   H42
       C5    O5
       C5    N6
       N6    C7
       N6    C6
       C6   H61
       C6   H62
       C6   H63
       C7   H71
       C7   H72
       C7   H73
  [ impropers ]
       C2    C1    N3    O2
       C5    C4    N6    O5
  [ cmap ]
       C2    N3    C4    C5    N6

[ NMM ]
; (2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG324  0.2000   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       NE    NG2P1 -0.7000   4
       HE     HGP2  0.4400   4
       CZ    CG2N1  0.6400   4
      NH1    NG2P1 -0.8000   4
     HN11     HGP2  0.4600   4
     HN12     HGP2  0.4600   4
      NH2    NG2P1 -0.7000   4
      HN2     HGP2  0.4400   4
      CAA    CG334  0.1100   4
     HAA1     HGA3  0.0900   4
     HAA2     HGA3  0.0900   4
     HAA3     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ   NH2
      NH1  HN11
      NH1  HN12
      NH2   HN2
      NH2   CAA
      CAA  HAA1
      CAA  HAA2
      CAA  HAA3
        O     C
       CZ   NH1
  [ impropers ]
       CZ   NH2    NE   NH1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ NRQ ]
; (4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4acetic 5-dihydro-1H-imidazol-1-ylacetic acid
  [ atoms ]
        N    NG2D1 -0.4100   1
      CA1   CG2DC1  0.4420   1
      CB1    CG321 -0.0580   1
     HB11     HGA2  0.0900   1
     HB12     HGA2  0.0900   1
      CG1    CG321 -0.1400   1
     HG11     HGA2  0.0900   1
     HG12     HGA2  0.0900   1
       SD    SG311 -0.0900   1
       CE    CG331 -0.2200   1
     HE11     HGA3  0.0900   1
     HE12     HGA3  0.0900   1
     HE13     HGA3  0.0900   1
       C1   CG2R53  0.2080   1
       N2   NG2R50 -0.5410   1
       N3   NG2R51 -0.0310   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.2210   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CG2   CG2R61  0.0000   2
      CD1   CG2R61 -0.1150   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CE1   CG2R61 -0.1150   5
      HE1    HGR61  0.1150   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
       CZ   CG2R61  0.1100   7
       OH    OG311 -0.5300   7
      HOH     HGP1  0.4200   7
        C    CG2O1  0.5100   8
        O    OG2D1 -0.5100   8
  [ bonds ]
      CA1   CB1
      CA1    C1
      CB1  HB11
      CB1  HB12
      CB1   CG1
      CG1  HG11
      CG1  HG12
      CG1    SD
       SD    CE
       CE  HE11
       CE  HE12
       CE  HE13
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2   CA2
      CB2   HB2
      CB2   CG2
      CG2   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH   HOH
      CA3  HA31
      CA3  HA32
      CA3     C
        N    -C
        C    +N
        C     O
      CG2   CD1
      CD2   CE2
      CE1    CZ
       C1    N2
       C2    O2
      CA2   CB2
        N   CA1
  [ impropers ]
      CA1    C1   CB1     N
       C2   CA2    N3    O2
        C   CA3    +N     O

[ NVA ]
; norvaline
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG331 -0.2700   4
      HD1     HGA3  0.0900   4
      HD2     HGA3  0.0900   4
      HD3     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD   HD3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ OAS ]
; o-acetylserine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG302 -0.4900   2
       CD    CG2O2  0.9000   2
       OD    OG2D1 -0.6300   2
       CE    CG331 -0.3100   2
      HE3     HGA3  0.0900   2
      HE1     HGA3  0.0900   2
      HE2     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG    CD
       CD    CE
       CE   HE3
       CE   HE1
       CE   HE2
        O     C
       CD    OD
  [ impropers ]
       CD    CE    OD    OG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ OBF ]
; (2s)-2-amino-4,4-difluorobutanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0590   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG312  0.0920   2
       HG     HGA7  0.1490   2
      FG1     FGA2 -0.1810   2
      FG2     FGA2 -0.1810   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   FG1
       CG   FG2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ OCS ]
; cysteinesulfonic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2580   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG3O1  0.7280   2
      OD1    OG2P1 -0.5500   2
      OD2    OG2P1 -0.5500   2
      OD3    OG2P1 -0.5500   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG   OD3
        O     C
       SG   OD1
       SG   OD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ OCY ]
; s-(2-hydroxyethyl)-l-cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1250   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1510   2
       CD    CG321  0.0240   2
      HD1     HGA2  0.0900   2
      HD2     HGA2  0.0900   2
       CE    CG321 -0.1130   2
      HE2     HGA2  0.0900   2
      HE1     HGA2  0.0900   2
       OZ    OG311 -0.5930   2
       HZ     HGP1  0.4180   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE2
       CE   HE1
       CE    OZ
       OZ    HZ
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ OLT ]
; o-methyl-l-threonine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.0800   2
       HB     HGA1  0.0900   2
      OG1    OG301 -0.3400   2
      CD1    CG331 -0.1000   2
     HD11     HGA3  0.0900   2
     HD12     HGA3  0.0900   2
     HD13     HGA3  0.0900   2
      CG2    CG331 -0.2700   3
     HG21     HGA3  0.0900   3
     HG22     HGA3  0.0900   3
     HG23     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   OG1
       CB   CG2
      OG1   CD1
      CD1  HD11
      CD1  HD12
      CD1  HD13
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ OMT ]
; methionine sulfone
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321  0.1100   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       SD    SG3O2  0.1400   3
      OE1    OG2P1 -0.3600   3
      OE2    OG2P1 -0.3600   3
       CE    CG331  0.0200   3
      HE1     HGA3  0.0900   3
      HE2     HGA3  0.0900   3
      HE3     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE   HE3
        O     C
       SD   OE1
       SD   OE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ OMX ]
; (betar)-beta-hydroxy-l-tyrosine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.0910   2
       HB     HGA1  0.0900   2
       OG    OG311 -0.6210   2
       HG     HGP1  0.4120   2
       CG   CG2R61  0.0280   2
      CD1   CG2R61 -0.1150   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CE1   CG2R61 -0.1150   5
      HE1    HGR61  0.1150   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
       CZ   CG2R61  0.1100   7
       OH    OG311 -0.5300   7
       HH     HGP1  0.4200   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB    OG
       CB    CG
       OG    HG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH    HH
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ONL ]
; 5-oxo-l-norleucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1400   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG2O5  0.4000   3
       OD    OG2D3 -0.4800   3
       CE    CG331 -0.2300   3
      HE1     HGA3  0.0900   3
      HE2     HGA3  0.0900   3
      HE3     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD    CE
       CE   HE1
       CE   HE2
       CE   HE3
        O     C
       CD    OD
  [ impropers ]
       CD    CG    CE    OD
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ORN ]
; ornithine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   2
      HG1     HGA2  0.0900   2
      HG2     HGA2  0.0900   2
       CD    CG324  0.1300   3
      HD1     HGA2  0.0900   3
      HD2     HGA2  0.0900   3
       NE    NG3P3 -0.3000   3
      HE1     HGP2  0.3300   3
      HE2     HGP2  0.3300   3
      HE3     HGP2  0.3300   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE   HE1
       NE   HE2
       NE   HE3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ OSE ]
; O-sulfo-L-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.2800   2
        S    SG3O1  1.3300   2
      O1S    OG2P1 -0.6500   2
      O2S    OG2P1 -0.6500   2
      O3S    OG2P1 -0.6500   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG     S
        S   O3S
        O     C
        S   O1S
        S   O2S
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ OTYR ]
; o-tyrosine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CD1   CG2R61  0.1100   5
      OD1    OG311 -0.5400   5
      HD1     HGP1  0.4300   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
      CE1   CG2R61 -0.1150   7
      HE1    HGR61  0.1150   7
       CZ   CG2R61 -0.1150   8
       HZ    HGR61  0.1150   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD2   HD2
      CD1   OD1
      CD1   CE1
      OD1   HD1
      CE2   HE2
      CE2    CZ
      CE1   HE1
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PBF ]
; 4-benzoyl-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.1730   8
       CF    CG2O5  0.1790   8
       CJ   CG2R61  0.0820   8
       OF    OG2D3 -0.4340   8
      CH1   CG2R61 -0.1150   9
      HH1    HGR61  0.1150   9
      CH2   CG2R61 -0.1150  10
      HH2    HGR61  0.1150  10
      CM1   CG2R61 -0.1150  11
      HM1    HGR61  0.1150  11
      CM2   CG2R61 -0.1150  12
      HM2    HGR61  0.1150  12
       CL   CG2R61 -0.1150  13
       HL    HGR61  0.1150  13
        C        C  0.5100  14
        O        O -0.5100  14
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    CF
       CF    CJ
       CJ   CH2
      CH1   HH1
      CH1   CM1
      CH2   HH2
      CM1   HM1
      CM2   HM2
      CM2    CL
       CL    HL
        O     C
       CG   CD1
       CZ   CE1
       CF    OF
      CD2   CE2
       CJ   CH1
       CL   CM1
      CH2   CM2
  [ impropers ]
       CF    CZ    CJ    OF
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PF5 ]
; pentafluoro-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.1820   3
      CD1   CG2R66  0.2080   3
      FD1     FGR1 -0.1550   3
      CD2   CG2R66  0.2080   3
      FD2     FGR1 -0.1550   3
      CE1   CG2R66 -0.1330   3
      FE1     FGR1 -0.0820   3
      CE2   CG2R66 -0.1330   3
      FE2     FGR1 -0.0820   3
       CZ   CG2R66  0.2640   3
       FZ     FGR1 -0.1220   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   FD1
      CD1   CE1
      CD2   FD2
      CE1   FE1
      CE2   FE2
      CE2    CZ
       CZ    FZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PFF ]
; 4-fluoro-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0160   3
      CD1   CG2R61 -0.1740   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.1740   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.0860   3
      HE1    HGR62  0.1800   3
      CE2   CG2R61 -0.0860   3
      HE2    HGR62  0.1800   3
       CZ   CG2R66  0.1240   3
       FZ     FGR1 -0.2100   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    FZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PHD ]
; aspartyl phosphate
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2290   2
      HB1     HGA2  0.1280   2
      HB2     HGA2  0.0170   2
       CG    CG2O2  0.6910   2
      OD2    OG2D1 -0.6440   2
      OD1    OG303 -0.6320   2
        P      PG1  1.4020   2
      OP1    OG2P1 -0.9110   2
      OP2    OG2P1 -0.9110   2
      OP3    OG311 -0.9110   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   OD1
      OD1     P
        P   OP2
        P   OP3
        O     C
       CG   OD2
        P   OP1
  [ impropers ]
       CG    CB   OD2   OD1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PHDP ]
; aspartyl phosphate
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2950   2
      HB1     HGA2  0.0720   2
      HB2     HGA2  0.0910   2
       CG    CG2O2  0.6040   2
      OD2    OG2D1 -0.4500   2
      OD1    OG303 -0.4540   2
        P      PG1  1.1830   2
      OP1    OG2P1 -0.7190   2
      OP2    OG2P1 -0.7190   2
      OP3    OG311 -0.6510   2
      H3O     HGP1  0.3380   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   OD1
      OD1     P
        P   OP2
        P   OP3
      OP3   H3O
        O     C
       CG   OD2
        P   OP1
  [ impropers ]
       CG    CB   OD2   OD1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PIA ]
; [(4Z)-2-[(1S)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
      CA1    CG311  0.2700   1
      HA1     HGA1  0.0900   1
       C1   CG2R53  0.2330   1
       N2   NG2R50 -0.6790   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
       N3   NG2R51 -0.0310   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.2880   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CB1    CG331 -0.2700   2
     HB11     HGA3  0.0900   2
     HB12     HGA3  0.0900   2
     HB13     HGA3  0.0900   2
      CG2   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.1100   8
       OH    OG311 -0.5300   8
      HOH     HGP1  0.4200   8
        C    CG2O1  0.5100   9
        O    OG2D1 -0.5100   9
  [ bonds ]
        N    HN
        N   CA1
      CA1   HA1
      CA1   CB1
      CA1    C1
      CB1  HB11
      CB1  HB12
      CB1  HB13
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2   CA2
      CB2   HB2
      CB2   CG2
      CG2   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH   HOH
      CA3  HA31
      CA3  HA32
      CA3     C
        N    -C
        C    +N
        C     O
      CG2   CD1
      CD2   CE2
      CE1    CZ
       C1    N2
       C2    O2
      CA2   CB2
  [ impropers ]
       C2   CA2    N3    O2
        C   CA3    +N     O
        N    -C   CA1    HN

[ PM3 ]
; 2-amino-3-(4-phosphonomethyl-phenyl)-propionic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61 -0.0080   3
      CD1   CG2R61 -0.1110   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.1110   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1630   3
      HE1    HGR61  0.1150   3
      CE2   CG2R61 -0.1630   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61 -0.4040   3
      CH4    CG321 -0.1400   3
      H41     HGA2  0.0900   3
      H42     HGA2  0.0900   3
        P      PG1  1.5680   3
       O1    OG2P1 -0.8590   3
       O2    OG2P1 -0.8590   3
       O3    OG311 -0.7500   3
      HO3     HGP1  0.3600   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ   CH4
      CH4   H41
      CH4   H42
      CH4     P
        P    O1
        P    O3
       O3   HO3
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
        P    O2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PPN ]
; 4-nitro-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1800   6
      HE1    HGR61  0.1600   6
      CE2   CG2R61 -0.1800   6
      HE2    HGR61  0.1600   6
       CZ   CG2R61  0.3200   6
       NH    NG2O1  0.4000   6
      OJ1    OG2N1 -0.3400   6
      OJ2    OG2N1 -0.3400   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    NH
        O     C
       NH   OJ1
       NH   OJ2
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PR3 ]
; S,S-propylthiocysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1000   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.0800   2
       SD    SG301 -0.0800   2
       CE    CG321 -0.1000   2
      HE1     HGA2  0.0900   2
      HE2     HGA2  0.0900   2
       CZ    CG321 -0.1800   3
      HZ1     HGA2  0.0900   3
      HZ2     HGA2  0.0900   3
       CH    CG331 -0.2700   4
      HH1     HGA3  0.0900   4
      HH2     HGA3  0.0900   4
      HH3     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE    CZ
       CZ   HZ1
       CZ   HZ2
       CZ    CH
       CH   HH1
       CH   HH2
       CH   HH3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PR4 ]
; 1-[(2R)-2-carboxy-2-hydroxyethyl]-L-proline
  [ atoms ]
      OAE    OG2D2 -0.7290   1
      OAF    OG2D2 -0.7290   1
      CAD    CG2O3  0.6710   1
      CAC    CG311 -0.0710   1
      HAC     HGA1  0.0900   1
      OAG    OG311 -0.5790   1
     HOAG     HGP1  0.3470   1
      CAB    CG321 -0.0450   2
     HAB1     HGA2  0.0900   2
     HAB2     HGA2  0.0900   2
        N   NG3C51 -0.4580   2
       CA   CG3C51  0.0220   2
       HA     HGA1  0.0900   2
       CB   CG3C52 -0.2890   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG3C52 -0.1170   2
      HG1     HGA2  0.0900   2
      HG2     HGA2  0.0900   2
       CD   CG3C52  0.0770   2
      HD1     HGA2  0.0900   2
      HD2     HGA2  0.0900   2
        C    CG2O1  0.5100   3
        O    OG2D1 -0.5100   3
  [ bonds ]
      OAF   CAD
      CAD   CAC
      CAC   HAC
      CAC   OAG
      CAC   CAB
      OAG  HOAG
      CAB  HAB1
      CAB  HAB2
      CAB     N
        N    CA
        N    CD
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
        C    +N
      OAE   CAD
        C     O
  [ impropers ]
      CAD   OAE   OAF   CAC
        C    CA    +N     O

[ PRK ]
; N~6~-propanoyl-L-lysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0200   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2S1 -0.4700   5
       HZ     HGP1  0.3100   5
      CAL    CG2O1  0.5100   5
      OAD    OG2D1 -0.5100   5
      CAF    CG321 -0.1800   5
      HF1     HGA2  0.0900   5
      HF2     HGA2  0.0900   5
      CAA    CG331 -0.2700   6
     HAA1     HGA3  0.0900   6
     HAA2     HGA3  0.0900   6
     HAA3     HGA3  0.0900   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ   CAL
      CAL   CAF
      CAF   HF1
      CAF   HF2
      CAF   CAA
      CAA  HAA1
      CAA  HAA2
      CAA  HAA3
        O     C
      CAL   OAD
  [ impropers ]
      CAL   CAF    NZ   OAD
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PRS ]
; Thioproline
  [ atoms ]
        N    NG2S0 -0.1500   1
       CA   CG3C51 -0.0360   1
       HA     HGA1  0.0900   1
       CB   CG3C52 -0.1590   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.1280   1
       CD   CG3C52  0.0230   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    CA
        N    CD
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
        C    +N
        C     O
  [ impropers ]
        C    CA    +N     O
        N    -C    CA    CD

[ PRV ]
; (2R)-amino(2-nitrophenyl)ethanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CG   CG2R61  0.0430   2
      CD1   CG2R61 -0.0910   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61  0.2830   2
       N1    NG2O1  0.2040   2
       O1    OG2N1 -0.2790   2
       O2    OG2N1 -0.2790   2
      CE1   CG2R61 -0.0150   2
      HE1    HGR61  0.1150   2
      CE2   CG2R61 -0.3220   2
      HE2    HGR61  0.1880   2
       CZ   CG2R61 -0.0770   2
       HZ    HGR61  0.1150   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CG
        N    HN
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2    N1
       N1    O2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
       N1    O1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PXU ]
; 2-hydroxy-L-proline
  [ atoms ]
        N    NG2S0 -0.1930   1
       CA   CG3C50  0.3580   1
       OA    OG311 -0.6170   1
       HO     HGP1  0.3790   1
       CB   CG3C52 -0.1660   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG3C52 -0.1690   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
       CD   CG3C52 -0.0360   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
        C    CG2O1  0.3700   2
        O    OG2D1 -0.4660   2
  [ bonds ]
        N    CA
        N    CD
       CA    OA
       CA    CB
       CA     C
       OA    HO
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
        C    +N
        C     O
  [ impropers ]
        C    CA    +N     O
        N    -C    CA    CD

[ PYR2 ]
; 3-(2-Pyridyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.3780   3
      ND1   NG2R60 -0.5820   3
      CE1   CG2R61  0.1110   3
      HE1    HGR62  0.1270   3
      CD2   CG2R61 -0.2090   3
      HD2    HGR61  0.1150   3
      CE2   CG2R61 -0.0320   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61 -0.1380   3
       HZ    HGR61  0.1150   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      ND1   CE1
      CE1   HE1
      CD2   HD2
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   ND1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PYR3 ]
; 3-(3-Pyridyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61 -0.0030   3
      CD1   CG2R61  0.1800   3
      HD1    HGR62  0.1210   3
      NE1   NG2R60 -0.6030   3
       CZ   CG2R61  0.1770   3
       HZ    HGR62  0.1240   3
      CD2   CG2R61 -0.1160   3
      HD2    HGR61  0.1150   3
      CE2   CG2R61 -0.1100   3
      HE2    HGR61  0.1150   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
       CZ    HZ
       CZ   CE2
      CD2   HD2
      CE2   HE2
        O     C
       CG   CD1
      NE1    CZ
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PYR4 ]
; 3-(4-pyridyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61  0.1800   6
      HE1    HGR62  0.1200   6
      CE2   CG2R61  0.1800   6
      HE2    HGR62  0.1200   6
       NZ   NG2R60 -0.6000   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    NZ
        O     C
       CG   CD1
       NZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PYZ1 ]
; 3-(1-pyrazolyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0400   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG   NG2R51  0.2660   2
      CD2   CG2R51 -0.0130   2
      HD2    HGR52  0.0960   2
      ND1   NG2R50 -0.5720   2
      CE2   CG2R51 -0.3190   2
      HE2    HGR51  0.1650   2
      CE1   CG2R52  0.1050   2
      HE1    HGR52  0.1320   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    NG
       NG   CD2
       NG   ND1
      CD2   HD2
      CE2   HE2
      CE2   CE1
      CE1   HE1
        O     C
      ND1   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ QCS ]
; S-carbamoyl-L-cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0460   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1220   2
       CD    CG2O6  0.4260   2
      NE2    NG2S2 -0.6860   2
      OE1    OG2D1 -0.4680   2
      HE1     HGP1  0.3580   2
      HE2     HGP1  0.3580   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   NE2
      NE2   HE1
      NE2   HE2
        O     C
       CD   OE1
  [ impropers ]
       CD   NE2   OE1    SG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ QPA ]
; S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2550   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.2320   2
       C8    CG301  0.3190   2
       C9    CG331 -0.2810   2
      H91     HGA3  0.0900   2
      H92     HGA3  0.0900   2
      H93     HGA3  0.0900   2
      C10    CG2O3  0.5330   2
       O9    OG2D2 -0.6780   2
      O10    OG2D2 -0.7460   2
      O14    OG303 -0.4600   2
       P2      PG1  1.3300   2
      O11    OG2P1 -0.8250   2
      O12    OG2P1 -0.8250   2
      O13    OG311 -0.6680   2
     HO13     HGP1  0.3380   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    C8
       C8    C9
       C8   C10
       C8   O14
       C9   H91
       C9   H92
       C9   H93
      C10   O10
      O14    P2
       P2   O12
       P2   O13
      O13  HO13
        O     C
      C10    O9
       P2   O11
  [ impropers ]
      C10   O10    O9    C8
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ QU32 ]
; 3-(2-Quinolyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.4190   3
      ND2   NG2R60 -0.6050   3
      CE2   CG2R61  0.3820   3
      CD1   CG2R61 -0.2780   3
      HD1    HGR61  0.1150   3
      CE1   CG2R61  0.0380   3
      HE1    HGR61  0.1150   3
       CZ   CG2R61 -0.1650   3
      CH2   CG2R61 -0.1360   3
      HH2    HGR61  0.1150   3
      CH1   CG2R61 -0.1150   4
      HH1    HGR61  0.1150   4
      CJ2   CG2R61 -0.1150   5
      HJ2    HGR61  0.1150   5
      CJ1   CG2R61 -0.1150   6
      HJ1    HGR61  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND2
      CE2    CZ
      CE2   CH2
      CD1   HD1
      CD1   CE1
      CE1   HE1
       CZ   CH1
      CH2   HH2
      CH1   HH1
      CJ2   HJ2
      CJ2   CJ1
      CJ1   HJ1
        O     C
       CG   CD1
      ND2   CE2
      CE1    CZ
      CH1   CJ1
      CH2   CJ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ QU33 ]
; 3-(3-quinolyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61  0.1600   4
      HD1    HGR62  0.1400   4
      NE1   NG2R60 -0.6400   4
       CZ   CG2R61  0.3400   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE2   CG2R61  0.0000   6
      CH2   CG2R61 -0.1150   7
      HH2    HGR61  0.1150   7
      CH1   CG2R61 -0.1150   8
      HH1    HGR61  0.1150   8
      CJ2   CG2R61 -0.1150   9
      HJ2    HGR61  0.1150   9
      CJ1   CG2R61 -0.1150  10
      HJ1    HGR61  0.1150  10
        C        C  0.5100  11
        O        O -0.5100  11
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
       CZ   CE2
       CZ   CH1
      CD2   HD2
      CE2   CH2
      CH2   HH2
      CH1   HH1
      CJ2   HJ2
      CJ2   CJ1
      CJ1   HJ1
        O     C
       CG   CD1
      CD2   CE2
      NE1    CZ
      CH1   CJ1
      CH2   CJ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ QU34 ]
; 3-(4-quinolyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61  0.0000   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE2   CG2R61  0.1600   6
      HE2    HGR62  0.1400   6
       NZ   NG2R60 -0.6400   6
      CE1   CG2R61  0.3400   6
      CH1   CG2R61 -0.1150   7
      HH1    HGR61  0.1150   7
      CH2   CG2R61 -0.1150   8
      HH2    HGR61  0.1150   8
      CJ1   CG2R61 -0.1150   9
      HJ1    HGR61  0.1150   9
      CJ2   CG2R61 -0.1150  10
      HJ2    HGR61  0.1150  10
        C        C  0.5100  11
        O        O -0.5100  11
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
      CD1   CH1
      CD2   HD2
      CD2   CE2
      CE2   HE2
       NZ   CE1
      CE1   CH2
      CH1   HH1
      CH2   HH2
      CJ1   HJ1
      CJ1   CJ2
      CJ2   HJ2
        O     C
      CH1   CJ1
      CH2   CJ2
       NZ   CE2
       CG   CD2
      CD1   CE1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ QU35 ]
; 3-(5-quinolyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61  0.3400   7
      NH2   NG2R60 -0.6400   7
      CJ2   CG2R61  0.1600   7
      HJ2    HGR62  0.1400   7
       CZ   CG2R61  0.0000   8
      CH1   CG2R61 -0.1150   9
      HH1    HGR61  0.1150   9
      CJ1   CG2R61 -0.1150  10
      HJ1    HGR61  0.1150  10
        C        C  0.5100  11
        O        O -0.5100  11
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   NH2
      CE2    CZ
      CJ2   HJ2
      CJ2   CJ1
       CZ   CH1
      CH1   HH1
      CJ1   HJ1
        O     C
       CG   CD1
      CD2   CE2
       CZ   CE1
      CJ1   CH1
      CJ2   NH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ QU36 ]
; 3-(6-quinolyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.0200   7
       CZ   CG2R61  0.0500   7
      CH2   CG2R61  0.1700   7
      HH2    HGR62  0.1500   7
      NJ2   NG2R60 -0.6100   7
      CJ1   CG2R61  0.1200   7
      HJ1    HGR62  0.1400   7
      CH1   CG2R61 -0.1150   8
      HH1    HGR61  0.1150   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2    CZ
      CE2   CH2
       CZ   CH1
      CH2   HH2
      NJ2   CJ1
      CJ1   HJ1
      CH1   HH1
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
      CH1   CJ1
      CH2   NJ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ QX32 ]
; 3-(2-quinoxalyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.4330   3
      ND1   NG2R60 -0.5950   3
      CE1   CG2R61  0.2450   3
      CD2   CG2R61  0.0800   3
      HD2    HGR62  0.1090   3
      NE2   NG2R60 -0.5410   3
       CZ   CG2R61  0.2690   3
      CH1   CG2R61 -0.1150   4
      HH1    HGR61  0.1150   4
      CH2   CG2R61 -0.1150   5
      HH2    HGR61  0.1150   5
      CJ1   CG2R61 -0.1150   6
      HJ1    HGR61  0.1150   6
      CJ2   CG2R61 -0.1150   7
      HJ2    HGR61  0.1150   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
      CE1    CZ
      CE1   CH1
      CD2   HD2
      CD2   NE2
       CZ   CH2
      CH1   HH1
      CH2   HH2
      CJ1   HJ1
      CJ1   CJ2
      CJ2   HJ2
        O     C
       CG   CD2
       CZ   NE2
      ND1   CE1
      CH1   CJ1
      CH2   CJ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ R1A ]
; 3-{[(2,2,5,5-tetramethyl-1-oxo-2,5-dihydro-1H-pyrrolium-3-yl)methyl]disulfanyl}-D-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1000   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.0800   2
       SD    SG301 -0.0800   2
       CE    CG321 -0.1850   2
      HE1     HGA2  0.0900   2
      HE2     HGA2  0.0900   2
       C3   CG2R51  0.0070   2
       C2   CG3C50  0.4270   2
       C8    CG331 -0.3620   2
      H81     HGA3  0.0900   2
      H82     HGA3  0.0900   2
      H83     HGA3  0.0900   2
       C9    CG331 -0.3620   2
      H91     HGA3  0.0900   2
      H92     HGA3  0.0900   2
      H93     HGA3  0.0900   2
       C4   CG2R51 -0.3020   2
       H4    HGR51  0.0960   2
       N1   NG3C51 -0.5540   2
       O1    OG312 -0.6480   2
       C5   CG3C50  0.4270   2
       C6    CG331 -0.3620   2
      H61     HGA3  0.0900   2
      H62     HGA3  0.0900   2
      H63     HGA3  0.0900   2
       C7    CG331 -0.3620   2
      H71     HGA3  0.0900   2
      H72     HGA3  0.0900   2
      H73     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE    C3
       C3    C2
       C2    C8
       C2    C9
       C2    N1
       C8   H81
       C8   H82
       C8   H83
       C9   H91
       C9   H92
       C9   H93
       C4    H4
       C4    C5
       N1    C5
       C5    C6
       C5    C7
       C6   H61
       C6   H62
       C6   H63
       C7   H71
       C7   H72
       C7   H73
        O     C
       C3    C4
       N1    O1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SBG ]
; O-[(S)-hydroxy(methyl)phosphoryl]-L-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1320   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.3880   2
       P1      PG1  1.0370   2
       O1    OG2P1 -0.7650   2
       O2    OG2P1 -0.7650   2
       C1    CG331 -0.4370   2
     HC11     HGA3  0.0900   2
     HC12     HGA3  0.0900   2
     HC13     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG    P1
       P1    O1
       P1    C1
       C1  HC11
       C1  HC12
       C1  HC13
        O     C
       P1    O2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SCH ]
; S-methyl-thio-cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1000   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.0800   2
       SD    SG301 -0.0800   2
       CE    CG331 -0.1900   2
      HE1     HGA3  0.0900   2
      HE2     HGA3  0.0900   2
      HE3     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE   HE3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SCS ]
; 3-(ethyldisulfanyl)-L-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1000   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.0800   2
       SD    SG301 -0.0800   2
       CZ    CG321 -0.1000   2
      HZ1     HGA2  0.0900   2
      HZ2     HGA2  0.0900   2
       CE    CG331 -0.2700   3
      HE1     HGA3  0.0900   3
      HE2     HGA3  0.0900   3
      HE3     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    SD
       SD    CZ
       CZ   HZ1
       CZ   HZ2
       CZ    CE
       CE   HE1
       CE   HE2
       CE   HE3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SDP ]
; 2-amino-3-(diethoxy-phosphoryloxy)-propionic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0220   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.5230   2
        P      PG0  1.7130   2
       O3    OG2P1 -0.6180   2
       O2    OG303 -0.5230   2
       O1    OG303 -0.5230   2
      C31    CG321 -0.0220   2
     H311     HGA2  0.0900   2
     H312     HGA2  0.0900   2
      C41    CG321 -0.0220   2
     H411     HGA2  0.0900   2
     H412     HGA2  0.0900   2
      C32    CG331 -0.2700   3
     H321     HGA3  0.0900   3
     H322     HGA3  0.0900   3
     H323     HGA3  0.0900   3
      C42    CG331 -0.2700   4
     H421     HGA3  0.0900   4
     H422     HGA3  0.0900   4
     H423     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG     P
        P    O2
        P    O1
       O2   C41
       O1   C31
      C31  H311
      C31  H312
      C31   C32
      C41  H411
      C41  H412
      C41   C42
      C32  H321
      C32  H322
      C32  H323
      C42  H421
      C42  H422
      C42  H423
        O     C
        P    O3
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SEB ]
; O-benzylsulfonyl-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.1770   2
       SD    SG3O2  0.1730   2
      OD1    OG2P1 -0.3150   2
      OD2    OG2P1 -0.3150   2
       CE    CG321  0.2810   2
      HE1     HGA2  0.0900   2
      HE2     HGA2  0.0900   2
       CZ   CG2R61 -0.2970   2
      CH1   CG2R61 -0.0520   2
      HH1    HGR61  0.1150   2
      CH2   CG2R61  0.0180   2
      HH2    HGR61  0.1150   2
      CI1   CG2R61 -0.1080   2
      HI1    HGR61  0.1150   2
      CI2   CG2R61 -0.1080   2
      HI2    HGR61  0.1150   2
       CJ   CG2R61 -0.1150   3
       HJ    HGR61  0.1150   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE    CZ
       CZ   CH2
      CH1   HH1
      CH1   CI1
      CH2   HH2
      CI1   HI1
      CI2   HI2
      CI2    CJ
       CJ    HJ
        O     C
       SD   OD1
       SD   OD2
       CZ   CH1
      CI1    CJ
      CH2   CI2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SEN ]
; O-[N,N-dimethylphosphoramidate]-L-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1930   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.3930   2
        P      PG1  1.4110   2
       O2    OG2P1 -0.7860   2
       O3    OG2P1 -0.7860   2
       N1    NG2S3 -0.5910   2
       C1    CG331 -0.1910   2
      H11     HGA3  0.0900   2
      H12     HGA3  0.0900   2
      H13     HGA3  0.0900   2
       C2    CG331 -0.1910   2
      H21     HGA3  0.0900   2
      H22     HGA3  0.0900   2
      H23     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG     P
        P    O2
        P    N1
       N1    C1
       N1    C2
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
        O     C
        P    O3
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SGB ]
; O-[(S)-methyl(1-methylethoxy)phosphoryl]-L-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.1250   2
      HB3     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.6130   2
       P1      PG0  1.6730   2
       C1    CG331 -0.5030   2
     HC11     HGA3  0.0900   2
     HC12     HGA3  0.0900   2
     HC13     HGA3  0.0900   2
       O1    OG2P1 -0.8040   2
       O2    OG303 -0.4740   2
       C2    CG311  0.0560   2
       H2     HGA1  0.0900   2
       C3    CG331 -0.2700   3
     HC31     HGA3  0.0900   3
     HC32     HGA3  0.0900   3
     HC33     HGA3  0.0900   3
       C4    CG331 -0.2700   4
     HC41     HGA3  0.0900   4
     HC42     HGA3  0.0900   4
     HC43     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB3
       CB   HB2
       CB    OG
       OG    P1
       P1    C1
       P1    O2
       C1  HC11
       C1  HC12
       C1  HC13
       O2    C2
       C2    H2
       C2    C3
       C2    C4
       C3  HC31
       C3  HC32
       C3  HC33
       C4  HC41
       C4  HC42
       C4  HC43
        O     C
       P1    O1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SLZ ]
; thialysine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1300   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1000   2
       CD    CG321 -0.1300   2
      HD1     HGA2  0.0900   2
      HD2     HGA2  0.0900   2
       CE    CG324  0.1300   3
      HE1     HGA2  0.0900   3
      HE2     HGA2  0.0900   3
       NZ    NG3P3 -0.3000   3
      HZ1     HGP2  0.3300   3
      HZ2     HGP2  0.3300   3
      HZ3     HGP2  0.3300   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   HZ1
       NZ   HZ2
       NZ   HZ3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SM014 ]
; (2S,4S)-1-acetyl-4-fluoro-N-methylpyrrolidine-2-carboxamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S0 -0.2650   3
       CA   CG3C51 -0.0470   3
       HA     HGA1  0.0900   3
      CBX   CG3C52 -0.1010   3
      HB1     HGA2  0.0900   3
      HB2     HGA2  0.0900   3
      CGX   CG3C51  0.0440   3
       HG     HGA6  0.0990   3
      FGX     FGA1 -0.2070   3
      CDX   CG3C52  0.0270   3
      HD1     HGA2  0.0900   3
      HD2     HGA2  0.0900   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
       NR      NH1 -0.4700   5
       HR        H  0.3100   5
       CR      CT3 -0.1100   5
      HR1      HA3  0.0900   5
      HR2      HA3  0.0900   5
      HR3      HA3  0.0900   5
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N    CA
        N   CDX
       CA    HA
       CA   CBX
       CA     C
      CBX   HB1
      CBX   HB2
      CBX   CGX
      CGX    HG
      CGX   FGX
      CGX   CDX
      CDX   HD1
      CDX   HD2
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL     N    OL
        C    CA    NR     O

[ SM023 ]
; (2S)-1-acetyl-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S0 -0.2290   3
       CA   CG3C51  0.0650   3
       HA     HGA1  0.0900   3
       CB   CG2R51 -0.3800   3
       HB    HGR51  0.2840   3
       CG   CG2R51 -0.3580   3
       HG    HGR51  0.2730   3
       CD   CG3C52  0.0750   3
      HD1     HGA2  0.0900   3
      HD2     HGA2  0.0900   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
       NR      NH1 -0.4700   5
       HR        H  0.3100   5
       CR      CT3 -0.1100   5
      HR1      HA3  0.0900   5
      HR2      HA3  0.0900   5
      HR3      HA3  0.0900   5
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N    CA
        N    CD
       CA    HA
       CA    CB
       CA     C
       CB    HB
       CB    CG
       CG    HG
       CG    CD
       CD   HD1
       CD   HD2
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL     N    OL
        C    CA    NR     O

[ SM032 ]
; (2S)-2-[(1S)-1-hydroxyethyl]amino-N-methylpropanamide, ac_aa
  [ atoms ]
       CM    CG331 -0.2700   1
      HM1     HGA3  0.0900   1
      HM2     HGA3  0.0900   1
      HM3     HGA3  0.0900   1
       CT    CG2O1  0.5100   1
       OT    OG2D1 -0.5100   1
        N    NG2S1 -0.4700   1
      HN1     HGP1  0.3100   1
       CA    CG311  0.0700   1
       HA     HGA1  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
       NR      NH1 -0.4700   3
       HR        H  0.3100   3
       CR      CT3 -0.1100   3
      HR1      HA3  0.0900   3
      HR2      HA3  0.0900   3
      HR3      HA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       CM    CT
       CT    OT
       CT     N
        N   HN1
        N    CA
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB   HB3
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
       CT    CM     N    OT
        C    CA    NR     O

[ SM035 ]
; N-(propan-2-ylidene)acetamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   1
       OL        O -0.5100   1
        N    NG2D1 -0.4100   1
       CB   CG2DC1  0.1660   1
       CG    CG331 -0.1480   1
      HG1     HGA3  0.0900   1
      HG2     HGA3  0.0900   1
      HG3     HGA3  0.0900   1
       CA    CG331 -0.1480   1
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N    CB
       CB    CG
       CB    CA
       CG   HG1
       CG   HG2
       CG   HG3
       CA   HA1
       CA   HA2
       CA   HA3
  [ impropers ]
      CLP    CL     N    OL
       CB    CG    CA     N

[ SM056 ]
; N-[(1S)-1-(methylcarbamoyl)ethyl]carbamate, ac_aa
  [ atoms ]
        N    NG2S1 -0.5210   1
        H     HGP1  0.2560   1
       CN    CG2O3  0.5620   1
      ON1    OG2D2 -0.6280   1
      ON2    OG2D2 -0.6280   1
       CA    CG311 -0.1310   1
       HA     HGA1  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
       NR      NH1 -0.4700   3
       HR        H  0.3100   3
       CR      CT3 -0.1100   3
      HR1      HA3  0.0900   3
      HR2      HA3  0.0900   3
      HR3      HA3  0.0900   3
  [ bonds ]
        N     H
        N    CN
        N    CA
       CN   ON1
       CN   ON2
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB   HB3
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
       CN   ON1   ON2     N
        C    CA    NR     O

[ SM070 ]
; (2Z)-3-acetamido-3-(methylcarbamoyl)prop-2-enoic acid, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S1 -0.3500   3
        H     HGP1  0.1930   3
       CA   CG2D1O -0.1150   3
       CB   CG2DC1 -0.1280   3
       HB     HGA4  0.1100   3
       CG    CG2O3  0.6440   3
      OD1    OG2D2 -0.6770   3
      OD2    OG2D2 -0.6770   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
       NR      NH1 -0.4700   5
       HR        H  0.3100   5
       CR      CT3 -0.1100   5
      HR1      HA3  0.0900   5
      HR2      HA3  0.0900   5
      HR3      HA3  0.0900   5
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N     H
        N    CA
       CA    CB
       CA     C
       CB    HB
       CB    CG
       CG   OD1
       CG   OD2
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL     N    OL
       CA    CB     C     N
       CG   OD1   OD2    CB
        C    CA    NR     O

[ SM071 ]
; (2Z)-2-acetamido-N-methylbut-2-enamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S1 -0.3110   3
        H     HGP1  0.2800   3
       CA   CG2D1O -0.0640   3
       CB   CG2DC1 -0.1480   3
       HB     HGA4  0.1100   3
       CG    CG331 -0.1370   3
      HG1     HGA3  0.0900   3
      HG2     HGA3  0.0900   3
      HG3     HGA3  0.0900   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
       NR      NH1 -0.4700   5
       HR        H  0.3100   5
       CR      CT3 -0.1100   5
      HR1      HA3  0.0900   5
      HR2      HA3  0.0900   5
      HR3      HA3  0.0900   5
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N     H
        N    CA
       CA    CB
       CA     C
       CB    HB
       CB    CG
       CG   HG1
       CG   HG2
       CG   HG3
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL     N    OL
       CA    CB     C     N
        C    CA    NR     O

[ SM076 ]
; (2R)-2-acetamido-2-(methylcarbamoyl)acetate, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S1 -0.4120   3
        H     HGP1  0.2240   3
       CA    CG311 -0.0380   3
       HA     HGA1  0.0900   3
       CB    CG2O3  0.5880   3
      OG1    OG2D2 -0.6420   3
      OG2    OG2D2 -0.6420   3
        C    CG2O1  0.2730   3
        O    OG2D1 -0.4410   3
       NR      NH1 -0.4700   4
       HR        H  0.3100   4
       CR      CT3 -0.1100   4
      HR1      HA3  0.0900   4
      HR2      HA3  0.0900   4
      HR3      HA3  0.0900   4
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N     H
        N    CA
       CA    HA
       CA    CB
       CA     C
       CB   OG1
       CB   OG2
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL     N    OL
       CB   OG2   OG1    CA
        C    CA    NR     O

[ SM078 ]
; (2S)-2-formamido-N-methylpropanamide, ac_aa
  [ atoms ]
       CN    CG2O1  0.2650   1
      HCN    HGR52  0.0700   1
       O1    OG2D1 -0.4690   1
        N    NG2S1 -0.2980   1
        H     HGP1  0.2860   1
       CA    CG311  0.0560   1
       HA     HGA1  0.0900   1
       CB    CG331 -0.2700   2
      HB1     HGA3  0.0900   2
      HB2     HGA3  0.0900   2
      HB3     HGA3  0.0900   2
        C    CG2O1  0.5100   3
        O    OG2D1 -0.5100   3
       NR      NH1 -0.4700   4
       HR        H  0.3100   4
       CR      CT3 -0.1100   4
      HR1      HA3  0.0900   4
      HR2      HA3  0.0900   4
      HR3      HA3  0.0900   4
  [ bonds ]
       CN   HCN
       CN    O1
       CN     N
        N     H
        N    CA
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB   HB3
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
       CN     N    O1   HCN
        C    CA    NR     O

[ SM095 ]
; N-methyl-N-(2-methylpropyl)acetamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S0 -0.2240   3
       CA    CG331 -0.1580   3
      HA2     HGA3  0.0900   3
      HA3     HGA3  0.0900   3
      HA1     HGA3  0.0900   3
       CB    CG321 -0.0680   3
      HB2     HGA2  0.0900   3
      HB3     HGA2  0.0900   3
       CG    CG311 -0.0900   3
       HG     HGA1  0.0900   3
      CD1    CG331 -0.2700   3
     HD11     HGA3  0.0900   3
     HD12     HGA3  0.0900   3
     HD13     HGA3  0.0900   3
      CD2    CG331 -0.2700   3
     HD21     HGA3  0.0900   3
     HD22     HGA3  0.0900   3
     HD23     HGA3  0.0900   3
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N    CA
        N    CB
       CA   HA2
       CA   HA3
       CA   HA1
       CB   HB2
       CB   HB3
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1  HD13
      CD2  HD21
      CD2  HD22
      CD2  HD23
  [ impropers ]
      CLP    CL     N    OL

[ SM114 ]
; (2S)-N-methyl-2-(N-methylacetamido)propanamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S0 -0.2240   3
       CA    CG311  0.0220   3
       HA     HGA1  0.0900   3
       CB    CG331 -0.2700   3
      HB1     HGA3  0.0900   3
      HB2     HGA3  0.0900   3
      HB3     HGA3  0.0900   3
       CM    CG331 -0.1580   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
       NR      NH1 -0.4700   5
       HR        H  0.3100   5
       CR      CT3 -0.1100   5
      HR1      HA3  0.0900   5
      HR2      HA3  0.0900   5
      HR3      HA3  0.0900   5
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N    CA
        N    CM
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB   HB3
       CM   HM1
       CM   HM2
       CM   HM3
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL     N    OL
        C    CA    NR     O

[ SM115 ]
; N,N-dimethylacetamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S0 -0.2240   3
       CA    CG331 -0.1580   3
       HA     HGA3  0.0900   3
      HA1     HGA3  0.0900   3
      HA2     HGA3  0.0900   3
       CM    CG331 -0.1580   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N    CA
        N    CM
       CA    HA
       CA   HA1
       CA   HA2
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
      CLP    CL     N    OL

[ SM119 ]
; N-[(1S)-1-(1-methyl-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-2-yl)ethyl]acetamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S1 -0.4700   3
        H     HGP1  0.3100   3
       CA    CG311  0.2700   3
       HA     HGA1  0.0900   3
       CB    CG331 -0.2700   3
      HB1     HGA3  0.0900   3
      HB2     HGA3  0.0900   3
      HB3     HGA3  0.0900   3
       C1   CG2R53  0.2330   3
       N2   NG2R50 -0.6790   3
       N3   NG2R51 -0.0800   3
       C2   CG2R53  0.4070   3
       O2    OG2D1 -0.4890   3
      CA2   CG251O  0.4660   3
      CB2   CG2DC3 -0.5930   3
     HB21     HGA5  0.2300   3
     HB22     HGA5  0.2300   3
      CA3    CG331 -0.1950   3
     HA31     HGA3  0.0900   3
     HA32     HGA3  0.0900   3
     HA33     HGA3  0.0900   3
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N     H
        N    CA
       CA    HA
       CA    CB
       CA    C1
       CB   HB1
       CB   HB2
       CB   HB3
       C1    N2
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2    O2
       C2   CA2
      CA2   CB2
      CB2  HB21
      CB2  HB22
      CA3  HA31
      CA3  HA32
      CA3  HA33
  [ impropers ]
      CLP    CL     N    OL
       C2   CA2    N3    O2

[ SM120 ]
; N-methyl-2-(2-methyl-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl)acetamide, ac_aa
  [ atoms ]
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.0700   1
       HA     HGA3  0.0900   1
       C1   CG2R53  0.2330   1
       N2   NG2R50 -0.6790   1
       N3   NG2R51 -0.0310   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.4660   1
      CB2   CG2DC3 -0.5930   1
     HB21     HGA5  0.2300   1
     HB22     HGA5  0.2300   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
       NR      NH1 -0.4700   3
       HR        H  0.3100   3
       CR      CT3 -0.1100   3
      HR1      HA3  0.0900   3
      HR2      HA3  0.0900   3
      HR3      HA3  0.0900   3
  [ bonds ]
      HA1    CA
      HA2    CA
       CA    HA
       CA    C1
       C1    N2
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2    O2
       C2   CA2
      CA2   CB2
      CB2  HB21
      CB2  HB22
      CA3  HA31
      CA3  HA32
      CA3     C
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
       C2   CA2    N3    O2
        C   CA3    NR     O

[ SM136 ]
; (2S)-N,1-dimethylpyrrolidine-2-carboxamide, ac_aa
  [ atoms ]
     HAB3     HGA3  0.0900   1
      CAB    CG331 -0.1350   1
     HAB1     HGA3  0.0900   1
     HAB2     HGA3  0.0900   1
        N   NG3C51 -0.4580   1
       CA   CG3C51  0.0220   1
       HA     HGA1  0.0900   1
       CB   CG3C52 -0.2890   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG3C52 -0.1170   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
       CD   CG3C52  0.0770   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
       NR      NH1 -0.4700   3
       HR        H  0.3100   3
       CR      CT3 -0.1100   3
      HR1      HA3  0.0900   3
      HR2      HA3  0.0900   3
      HR3      HA3  0.0900   3
  [ bonds ]
     HAB3   CAB
      CAB  HAB1
      CAB  HAB2
      CAB     N
        N    CA
        N    CD
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
        C    CA    NR     O

[ SM138 ]
; (4R)-3-acetyl-N-methyl-1,3-thiazolidine-4-carboxamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S0 -0.1500   3
       CA   CG3C51 -0.0360   3
       HA     HGA1  0.0900   3
       CB   CG3C52 -0.1590   3
      HB1     HGA2  0.0900   3
      HB2     HGA2  0.0900   3
       SG    SG311 -0.1280   3
       CD   CG3C52  0.0230   3
      HD1     HGA2  0.0900   3
      HD2     HGA2  0.0900   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
       NR      NH1 -0.4700   5
       HR        H  0.3100   5
       CR      CT3 -0.1100   5
      HR1      HA3  0.0900   5
      HR2      HA3  0.0900   5
      HR3      HA3  0.0900   5
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N    CA
        N    CD
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL     N    OL
        C    CA    NR     O

[ SM140 ]
; (2R)-1-acetyl-2-hydroxy-N-methylpyrrolidine-2-carboxamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S0 -0.1930   3
       CA   CG3C50  0.3580   3
       OA    OG311 -0.6170   3
       HO     HGP1  0.3790   3
       CB   CG3C52 -0.1660   3
      HB1     HGA2  0.0900   3
      HB2     HGA2  0.0900   3
       CG   CG3C52 -0.1690   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD   CG3C52 -0.0360   3
      HD1     HGA2  0.0900   3
      HD2     HGA2  0.0900   3
        C    CG2O1  0.3700   4
        O    OG2D1 -0.4660   4
       NR      NH1 -0.4700   5
       HR        H  0.3100   5
       CR      CT3 -0.1100   5
      HR1      HA3  0.0900   5
      HR2      HA3  0.0900   5
      HR3      HA3  0.0900   5
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N    CA
        N    CD
       CA    OA
       CA    CB
       CA     C
       OA    HO
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL     N    OL
        C    CA    NR     O

[ SM154 ]
; 2-[(3S)-3-acetamido-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S1 -0.2840   3
        H     HGP1  0.2290   3
      C1A   CG3C51  0.0530   3
       HA     HGA1  0.0900   3
       CB   CG3C52 -0.1130   3
      HB1     HGA2  0.0900   3
      HB2     HGA2  0.0900   3
       CG   CG2R53  0.2470   3
       OD    OG2D1 -0.4110   3
       C1   CG2R53  0.3460   3
       O1    OG2D1 -0.4390   3
       N2   NG2R53 -0.0440   3
      C2A    CG321 -0.0340   3
      HA1     HGA2  0.0900   3
      HA2     HGA2  0.0900   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
       NR      NH1 -0.4700   5
       HR        H  0.3100   5
       CR      CT3 -0.1100   5
      HR1      HA3  0.0900   5
      HR2      HA3  0.0900   5
      HR3      HA3  0.0900   5
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N     H
        N   C1A
      C1A    HA
      C1A    CB
      C1A    C1
       CB   HB1
       CB   HB2
       CB    CG
       CG    OD
       CG    N2
       C1    O1
       C1    N2
       N2   C2A
      C2A   HA1
      C2A   HA2
      C2A     C
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL     N    OL
       CG    CB    N2    OD
       C1   C1A    N2    O1
        C   C2A    NR     O

[ SM155 ]
; N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetamide, ac_aa
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
        N    NG2S1 -0.2840   3
        H     HGP1  0.2290   3
      C1A   CG3C51  0.0530   3
       HA     HGA1  0.0900   3
       CB   CG3C52 -0.1130   3
      HB1     HGA2  0.0900   3
      HB2     HGA2  0.0900   3
       CG   CG2R53  0.2470   3
       OD    OG2D1 -0.4110   3
       C1   CG2R53  0.3460   3
       O1    OG2D1 -0.4390   3
       N2   NG2R53 -0.0440   3
      C2A    CG331 -0.1240   3
      HA1     HGA3  0.0900   3
      HA2     HGA3  0.0900   3
      HA3     HGA3  0.0900   3
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N     H
        N   C1A
      C1A    HA
      C1A    CB
      C1A    C1
       CB   HB1
       CB   HB2
       CB    CG
       CG    OD
       CG    N2
       C1    O1
       C1    N2
       N2   C2A
      C2A   HA1
      C2A   HA2
      C2A   HA3
  [ impropers ]
      CLP    CL     N    OL
       CG    CB    N2    OD
       C1   C1A    N2    O1

[ SM190 ]
; (2S)-2-acetamido-N-methylbut-3-enamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG2D1 -0.1500   2
       HB     HGA4  0.1500   2
       CG    CG2D2 -0.4200   3
      HG1     HGA5  0.2100   3
      HG2     HGA5  0.2100   3
        C        C  0.5100   4
        O        O -0.5100   4
       NT      NH1 -0.4700   5
      HNT        H  0.3100   5
      CAT      CT3 -0.1100   5
      HT1      HA3  0.0900   5
      HT2      HA3  0.0900   5
      HT3      HA3  0.0900   5
      CAY      CT3 -0.2700   6
      HY1      HA3  0.0900   6
      HY2      HA3  0.0900   6
      HY3      HA3  0.0900   6
       CY        C  0.5100   6
       OY        O -0.5100   6
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB    HB
       CB    CG
       CG   HG1
       CG   HG2
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM191 ]
; 2-hydroxy-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]propanoic acid, ac_aa
  [ atoms ]
      OAE    OG2D2 -0.9600   1
      OAF    OG2D2 -0.9600   1
      CAD    CG2O3  1.0770   1
      CAC    CG311  0.1510   1
      HAC     HGA1  0.0900   1
      OAG    OG311 -0.8780   1
     HOAG     HGP1  0.4800   1
      CAB    CG321 -0.0450   1
     HAB1     HGA2  0.0900   1
     HAB2     HGA2  0.0900   1
        N   NG3C51 -0.4580   1
       CA   CG3C51  0.0220   1
       HA     HGA1  0.0900   1
       CB   CG3C52 -0.2890   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG3C52 -0.1170   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
       CD   CG3C52  0.0770   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
       NR      NH1 -0.4700   3
       HR        H  0.3100   3
       CR      CT3 -0.1100   3
      HR1      HA3  0.0900   3
      HR2      HA3  0.0900   3
      HR3      HA3  0.0900   3
  [ bonds ]
      OAE   CAD
      OAF   CAD
      CAD   CAC
      CAC   HAC
      CAC   OAG
      CAC   CAB
      OAG  HOAG
      CAB  HAB1
      CAB  HAB2
      CAB     N
        N    CA
        N    CD
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CAD   OAE   OAF   CAC
        C    CA    NR     O

[ SM192 ]
; (2S)-2-acetamido-N-methyl-2-phenylacetamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.0000   2
      CG1   CG2R61 -0.1150   3
      HG1    HGR61  0.1150   3
      CG2   CG2R61 -0.1150   3
      HG2    HGR61  0.1150   3
      CD1   CG2R61 -0.1150   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
       CE   CG2R61 -0.1150   3
       HE    HGR61  0.1150   3
        C        C  0.5100   4
        O        O -0.5100   4
       NT      NH1 -0.4700   5
      HNT        H  0.3100   5
      CAT      CT3 -0.1100   5
      HT1      HA3  0.0900   5
      HT2      HA3  0.0900   5
      HT3      HA3  0.0900   5
      CAY      CT3 -0.2700   6
      HY1      HA3  0.0900   6
      HY2      HA3  0.0900   6
      HY3      HA3  0.0900   6
       CY        C  0.5100   6
       OY        O -0.5100   6
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   CG1
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   HG2
      CG2   CD2
      CD1   HD1
      CD1    CE
      CD2   HD2
      CD2    CE
       CE    HE
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM195 ]
; (2S)-2-acetamido-N-methylpent-4-enamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG2D1 -0.1500   3
       HG     HGA4  0.1500   3
       CD    CG2D2 -0.4200   3
      HD1     HGA5  0.2100   3
      HD2     HGA5  0.2100   3
        C        C  0.5100   4
        O        O -0.5100   4
       NT      NH1 -0.4700   5
      HNT        H  0.3100   5
      CAT      CT3 -0.1100   5
      HT1      HA3  0.0900   5
      HT2      HA3  0.0900   5
      HT3      HA3  0.0900   5
      CAY      CT3 -0.2700   6
      HY1      HA3  0.0900   6
      HY2      HA3  0.0900   6
      HY3      HA3  0.0900   6
       CY        C  0.5100   6
       OY        O -0.5100   6
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG    CD
       CD   HD1
       CD   HD2
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM206 ]
; (2R)-3-carbamimidamido-2-acetamido-N-methylpropanamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG324  0.2000   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG    NG2P1 -0.7000   2
       HG     HGP2  0.4400   2
       CD    CG2N1  0.6400   2
      NE1    NG2P1 -0.8000   2
     HE11     HGP2  0.4600   2
     HE12     HGP2  0.4600   2
      NE2    NG2P1 -0.8000   2
     HE22     HGP2  0.4600   2
     HE21     HGP2  0.4600   2
        C        C  0.5100   3
        O        O -0.5100   3
       NT      NH1 -0.4700   4
      HNT        H  0.3100   4
      CAT      CT3 -0.1100   4
      HT1      HA3  0.0900   4
      HT2      HA3  0.0900   4
      HT3      HA3  0.0900   4
      CAY      CT3 -0.2700   5
      HY1      HA3  0.0900   5
      HY2      HA3  0.0900   5
      HY3      HA3  0.0900   5
       CY        C  0.5100   5
       OY        O -0.5100   5
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    NG
       NG    HG
       NG    CD
       CD   NE1
       CD   NE2
      NE1  HE11
      NE1  HE12
      NE2  HE22
      NE2  HE21
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
       CD   NE2    NG   NE1
        C    CA    NT     O
       CY   CAY     N    OY

[ SM209 ]
; (2S)-2-acetamido-2-(methylcarbamoyl)ethyl acetate, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG302 -0.4900   2
       CD    CG2O2  0.9000   2
       OD    OG2D1 -0.6300   2
       CE    CG331 -0.3100   2
      HE3     HGA3  0.0900   2
      HE1     HGA3  0.0900   2
      HE2     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
       NT      NH1 -0.4700   4
      HNT        H  0.3100   4
      CAT      CT3 -0.1100   4
      HT1      HA3  0.0900   4
      HT2      HA3  0.0900   4
      HT3      HA3  0.0900   4
      CAY      CT3 -0.2700   5
      HY1      HA3  0.0900   5
      HY2      HA3  0.0900   5
      HY3      HA3  0.0900   5
       CY        C  0.5100   5
       OY        O -0.5100   5
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    OG
       OG    CD
       CD    OD
       CD    CE
       CE   HE3
       CE   HE1
       CE   HE2
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
       CD    CE    OD    OG
        C    CA    NT     O
       CY   CAY     N    OY

[ SM210 ]
; (2R)-2-acetamido-2-(methylcarbamoyl)ethane-1-sulfonic acid, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2580   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG3O1  0.7280   2
      OD1    OG2P1 -0.5500   2
      OD2    OG2P1 -0.5500   2
      OD3    OG2P1 -0.5500   2
        C        C  0.5100   3
        O        O -0.5100   3
       NT      NH1 -0.4700   4
      HNT        H  0.3100   4
      CAT      CT3 -0.1100   4
      HT1      HA3  0.0900   4
      HT2      HA3  0.0900   4
      HT3      HA3  0.0900   4
      CAY      CT3 -0.2700   5
      HY1      HA3  0.0900   5
      HY2      HA3  0.0900   5
      HY3      HA3  0.0900   5
       CY        C  0.5100   5
       OY        O -0.5100   5
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    SG
       SG   OD1
       SG   OD2
       SG   OD3
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM222 ]
; (2R)-2-acetamido-N-methyl-3-(2H-1,2,3,4-tetrazol-2-yl)propanamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0900   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG   NG2R51  0.7210   2
      ND1   NG2R50 -0.2750   2
      ND2   NG2R50 -0.6190   2
      NE1   NG2R50 -0.4750   2
      CE2   CG2R53  0.4620   2
      HE2    HGR52  0.0960   2
        C        C  0.5100   3
        O        O -0.5100   3
       NT      NH1 -0.4700   4
      HNT        H  0.3100   4
      CAT      CT3 -0.1100   4
      HT1      HA3  0.0900   4
      HT2      HA3  0.0900   4
      HT3      HA3  0.0900   4
      CAY      CT3 -0.2700   5
      HY1      HA3  0.0900   5
      HY2      HA3  0.0900   5
      HY3      HA3  0.0900   5
       CY        C  0.5100   5
       OY        O -0.5100   5
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    NG
       NG   ND1
       NG   ND2
      ND1   NE1
      ND2   CE2
      NE1   CE2
      CE2   HE2
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM223 ]
; 2-acetamido-N,3-dimethyl-3-sulfanylbutanamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG301  0.1070   2
      SG3    SG311 -0.2790   2
      HG3     HGP3  0.1140   2
      CG2    CG331 -0.2410   2
     HG23     HGA3  0.0900   2
     HG21     HGA3  0.0900   2
     HG22     HGA3  0.0900   2
      CG1    CG331 -0.2410   2
     HG11     HGA3  0.0900   2
     HG12     HGA3  0.0900   2
     HG13     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
       NT      NH1 -0.4700   4
      HNT        H  0.3100   4
      CAT      CT3 -0.1100   4
      HT1      HA3  0.0900   4
      HT2      HA3  0.0900   4
      HT3      HA3  0.0900   4
      CAY      CT3 -0.2700   5
      HY1      HA3  0.0900   5
      HY2      HA3  0.0900   5
      HY3      HA3  0.0900   5
       CY        C  0.5100   5
       OY        O -0.5100   5
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   SG3
       CB   CG2
       CB   CG1
      SG3   HG3
      CG2  HG23
      CG2  HG21
      CG2  HG22
      CG1  HG11
      CG1  HG12
      CG1  HG13
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM226 ]
; (2S)-2,3-diacetamido-N-methylpropanamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0200   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       NG    NG2S1 -0.4700   1
       HG     HGP1  0.3100   1
      CD2    CG2O1  0.5100   1
      OD2    OG2D1 -0.5100   1
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
        C        C  0.5100   2
        O        O -0.5100   2
       NT      NH1 -0.4700   3
      HNT        H  0.3100   3
      CAT      CT3 -0.1100   3
      HT1      HA3  0.0900   3
      HT2      HA3  0.0900   3
      HT3      HA3  0.0900   3
      CAY      CT3 -0.2700   4
      HY1      HA3  0.0900   4
      HY2      HA3  0.0900   4
      HY3      HA3  0.0900   4
       CY        C  0.5100   4
       OY        O -0.5100   4
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    NG
       NG    HG
       NG   CD2
      CD2   OD2
      CD2    C1
       C1   H11
       C1   H12
       C1   H13
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
      CD2    C1    NG   OD2
        C    CA    NT     O
       CY   CAY     N    OY

[ SM228 ]
; [(2R)-2-acetamido-2-(methylcarbamoyl)ethyl]sulfanylphosphonic acid, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2000   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG2P1 -0.6550   2
        P      PG2  1.6330   2
      O1P    OG2S1 -0.9860   2
      O2P    OG2S1 -0.9860   2
      O3P    OG2S1 -0.9860   2
        C        C  0.5100   3
        O        O -0.5100   3
       NT      NH1 -0.4700   4
      HNT        H  0.3100   4
      CAT      CT3 -0.1100   4
      HT1      HA3  0.0900   4
      HT2      HA3  0.0900   4
      HT3      HA3  0.0900   4
      CAY      CT3 -0.2700   5
      HY1      HA3  0.0900   5
      HY2      HA3  0.0900   5
      HY3      HA3  0.0900   5
       CY        C  0.5100   5
       OY        O -0.5100   5
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    SG
       SG     P
        P   O1P
        P   O2P
        P   O3P
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM229 ]
; (2R)-2-(2,3-dihydro-1H-inden-2-yl)-2-acetamido-N-methylacetamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG3C51 -0.0900   2
       HB     HGA1  0.0900   2
      CG1   CG3C52 -0.1800   3
     HG11     HGA2  0.0900   3
     HG12     HGA2  0.0900   3
      CG2   CG3C52 -0.1800   4
     HG21     HGA2  0.0900   4
     HG22     HGA2  0.0900   4
      CD1   CG2RC0  0.1230   4
      CD2   CG2RC0  0.1250   4
      CE1   CG2R61 -0.3280   4
      HE1    HGR61  0.1860   4
      CE2   CG2R61 -0.3280   4
      HE2    HGR61  0.1860   4
      CH1   CG2R61 -0.1410   4
      HH1    HGR61  0.1590   4
      CH2   CG2R61 -0.1410   4
      HH2    HGR61  0.1590   4
        C        C  0.5100   5
        O        O -0.5100   5
       NT      NH1 -0.4700   6
      HNT        H  0.3100   6
      CAT      CT3 -0.1100   6
      HT1      HA3  0.0900   6
      HT2      HA3  0.0900   6
      HT3      HA3  0.0900   6
      CAY      CT3 -0.2700   7
      HY1      HA3  0.0900   7
      HY2      HA3  0.0900   7
      HY3      HA3  0.0900   7
       CY        C  0.5100   7
       OY        O -0.5100   7
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB    HB
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1  HG12
      CG1   CD1
      CG2  HG21
      CG2  HG22
      CG2   CD2
      CD1   CD2
      CD1   CE1
      CD2   CE2
      CE1   HE1
      CE1   CH1
      CE2   HE2
      CE2   CH2
      CH1   HH1
      CH1   CH2
      CH2   HH2
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM230 ]
; (2S,4S)-2-acetamido-5-fluoro-N,4-dimethylpentanamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG311  0.0080   3
       HG     HGA1  0.0900   3
      CD1    CG322 -0.1710   3
     HD11     HGA6  0.1410   3
     HD12     HGA6  0.1410   3
       F1     FGA1 -0.2090   3
      CD2    CG331 -0.2700   3
     HD21     HGA3  0.0900   3
     HD22     HGA3  0.0900   3
     HD23     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
       NT      NH1 -0.4700   5
      HNT        H  0.3100   5
      CAT      CT3 -0.1100   5
      HT1      HA3  0.0900   5
      HT2      HA3  0.0900   5
      HT3      HA3  0.0900   5
      CAY      CT3 -0.2700   6
      HY1      HA3  0.0900   6
      HY2      HA3  0.0900   6
      HY3      HA3  0.0900   6
       CY        C  0.5100   6
       OY        O -0.5100   6
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1    F1
      CD2  HD21
      CD2  HD22
      CD2  HD23
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM231 ]
; (2S)-2-acetamido-N-methyl-2-(thiophen-2-yl)acetamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R51  0.1250   2
      SG1   SG2R50 -0.0030   2
      CG2   CG2R51 -0.1740   2
      HG2    HGR51  0.1600   2
      CD1   CG2R51 -0.2590   2
      HD1    HGR52  0.1960   2
      CD2   CG2R51 -0.2540   2
      HD2    HGR51  0.2090   2
        C        C  0.5100   3
        O        O -0.5100   3
       NT      NH1 -0.4700   4
      HNT        H  0.3100   4
      CAT      CT3 -0.1100   4
      HT1      HA3  0.0900   4
      HT2      HA3  0.0900   4
      HT3      HA3  0.0900   4
      CAY      CT3 -0.2700   5
      HY1      HA3  0.0900   5
      HY2      HA3  0.0900   5
      HY3      HA3  0.0900   5
       CY        C  0.5100   5
       OY        O -0.5100   5
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   SG1
       CB   CG2
      SG1   CD1
      CG2   HG2
      CG2   CD2
      CD1   HD1
      CD1   CD2
      CD2   HD2
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM232 ]
; (2S)-2-acetamido-3-fluoro-N,3-dimethylbutanamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG322  0.2650   2
      FG3     FGA1 -0.2650   2
      CG1    CG331 -0.2700   2
     HG11     HGA3  0.0900   2
     HG12     HGA3  0.0900   2
     HG13     HGA3  0.0900   2
      CG2    CG331 -0.2700   2
     HG21     HGA3  0.0900   2
     HG22     HGA3  0.0900   2
     HG23     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
       NT      NH1 -0.4700   4
      HNT        H  0.3100   4
      CAT      CT3 -0.1100   4
      HT1      HA3  0.0900   4
      HT2      HA3  0.0900   4
      HT3      HA3  0.0900   4
      CAY      CT3 -0.2700   5
      HY1      HA3  0.0900   5
      HY2      HA3  0.0900   5
      HY3      HA3  0.0900   5
       CY        C  0.5100   5
       OY        O -0.5100   5
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   FG3
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1  HG12
      CG1  HG13
      CG2  HG21
      CG2  HG22
      CG2  HG23
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM235 ]
; 2-acetamido-N-methyl-3-(2lambda4-triaza-1,2-dien-1-yl)propanamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.1170   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG    NG1T1 -0.5250   2
       ND    NG1T1  0.4890   2
       NE    NG1T1 -0.2610   2
        C        C  0.5100   3
        O        O -0.5100   3
       NT      NH1 -0.4700   4
      HNT        H  0.3100   4
      CAT      CT3 -0.1100   4
      HT1      HA3  0.0900   4
      HT2      HA3  0.0900   4
      HT3      HA3  0.0900   4
      CAY      CT3 -0.2700   5
      HY1      HA3  0.0900   5
      HY2      HA3  0.0900   5
      HY3      HA3  0.0900   5
       CY        C  0.5100   5
       OY        O -0.5100   5
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    NG
       NG    ND
       ND    NE
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SM236 ]
; (2S)-2-acetamido-4,4-difluoro-N-methylbutanamide, ac_aa
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0590   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG312  0.0920   2
       HG     HGA7  0.1490   2
      FG1     FGA2 -0.1810   2
      FG2     FGA2 -0.1810   2
        C        C  0.5100   3
        O        O -0.5100   3
       NT      NH1 -0.4700   4
      HNT        H  0.3100   4
      CAT      CT3 -0.1100   4
      HT1      HA3  0.0900   4
      HT2      HA3  0.0900   4
      HT3      HA3  0.0900   4
      CAY      CT3 -0.2700   5
      HY1      HA3  0.0900   5
      HY2      HA3  0.0900   5
      HY3      HA3  0.0900   5
       CY        C  0.5100   5
       OY        O -0.5100   5
  [ bonds ]
        N    HN
        N    CA
        N    CY
       CA    HA
       CA    CB
       CA     C
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   FG1
       CG   FG2
        C     O
        C    NT
       NT   HNT
       NT   CAT
      CAT   HT1
      CAT   HT2
      CAT   HT3
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
  [ impropers ]
        C    CA    NT     O
       CY   CAY     N    OY

[ SMC ]
; S-methylcysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1300   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1000   2
       CS    CG331 -0.2200   2
     HCS2     HGA3  0.0900   2
     HCS3     HGA3  0.0900   2
     HCS1     HGA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CS
       CS  HCS2
       CS  HCS3
       CS  HCS1
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SME ]
; methionine sulfoxide
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.0600   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       SD    SG3O3  0.3100   3
       OE    OG2P1 -0.5500   3
       CE    CG331 -0.1500   3
      HE3     HGA3  0.0900   3
      HE2     HGA3  0.0900   3
      HE1     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE   HE3
       CE   HE2
       CE   HE1
        O     C
       SD    OE
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SNC ]
; S-nitroso-cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0500   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.0230   2
       ND    NG2D1 -0.1060   2
       OE    OG2D1 -0.1010   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    ND
        O     C
       ND    OE
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ STYA ]
; Styrylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2DC1 -0.0780   3
       HG     HGA4  0.1320   3
       CD   CG2DC1 -0.1640   3
       HD     HGA4  0.1460   3
       CE   CG2R61 -0.0320   3
      CZ1   CG2R61 -0.1190   3
      HZ1    HGR61  0.1150   3
      CZ2   CG2R61 -0.1150   4
      HZ2    HGR61  0.1150   4
      CH1   CG2R61 -0.1150   5
      HH1    HGR61  0.1150   5
      CH2   CG2R61 -0.1150   6
      HH2    HGR61  0.1150   6
       CJ   CG2R61 -0.1150   7
       HJ    HGR61  0.1150   7
        C        C  0.5100   8
        O        O -0.5100   8
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CD    HD
       CD    CE
       CE   CZ2
      CZ1   HZ1
      CZ1   CH1
      CZ2   HZ2
      CH1   HH1
      CH2   HH2
      CH2    CJ
       CJ    HJ
        O     C
       CG    CD
      CZ1    CE
      CH1    CJ
      CH2   CZ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SUI ]
; (3-amino-2,5-dioxo-1-pyrrolidinyl)acetic acid
  [ atoms ]
        N    NG2S1 -0.2840   1
       HN     HGP1  0.2290   1
      C1A   CG3C51  0.0530   1
       HA     HGA1  0.0900   1
       CB   CG3C52 -0.1130   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG2R53  0.2470   1
       OD    OG2D1 -0.4110   1
       C1   CG2R53  0.3460   1
       O1    OG2D1 -0.4390   1
       N2   NG2R53 -0.0440   1
      C2A    CG321 -0.0340   1
      HA1     HGA2  0.0900   1
      HA2     HGA2  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
  [ bonds ]
        N    HN
        N   C1A
      C1A    HA
      C1A    CB
      C1A    C1
       CB   HB1
       CB   HB2
       CB    CG
       CG    N2
       C1    N2
       N2   C2A
      C2A   HA1
      C2A   HA2
      C2A     C
        N    -C
        C    +N
        C     O
       C1    O1
       CG    OD
  [ impropers ]
       CG    CB    N2    OD
       C1   C1A    N2    O1
        C   C2A    +N     O
        N    -C   C1A    HN

[ SUN ]
; O-[(R)-(dimethylamino)(ethoxy)phosphoryl]-L-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0430   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.4120   2
       P1      PG0  1.1330   2
       O1    OG2P1 -0.6710   2
       N1    NG2S3 -0.2870   2
       O2    OG303 -0.4120   2
       C1    CG331 -0.1690   2
      H11     HGA3  0.0900   2
      H12     HGA3  0.0900   2
      H13     HGA3  0.0900   2
       C2    CG331 -0.1690   2
      H21     HGA3  0.0900   2
      H22     HGA3  0.0900   2
      H23     HGA3  0.0900   2
       C3    CG321  0.0440   2
      H31     HGA2  0.0900   2
      H32     HGA2  0.0900   2
       C4    CG331 -0.2700   3
      H41     HGA3  0.0900   3
      H42     HGA3  0.0900   3
      H43     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG    P1
       P1    N1
       P1    O2
       N1    C1
       N1    C2
       O2    C3
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4   H43
        O     C
       P1    O1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SVV ]
; O-[(S)-amino(hydroxy)phosphoryl]-L-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1000   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.5500   2
       P1      PG1  1.5500   2
       O2    OG2P1 -0.8200   2
       O3    OG2P1 -0.8200   2
       N4    NG2S3 -1.1000   2
      HN1     HGP1  0.3300   2
      HN2     HGP1  0.3300   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG    P1
       P1    O3
       P1    N4
       N4   HN1
       N4   HN2
        O     C
       P1    O2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SVX ]
; O-[(R)-ethoxy(methyl)phosphoryl]-L-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0480   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.3940   2
       P1      PG0  1.0140   2
       O6    OG2P1 -0.6530   2
       O5    OG303 -0.3940   2
       C4    CG331 -0.2990   2
      H41     HGA3  0.0900   2
      H42     HGA3  0.0900   2
      H43     HGA3  0.0900   2
       C2    CG321  0.0480   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C1    CG331 -0.2700   3
      H11     HGA3  0.0900   3
      H12     HGA3  0.0900   3
      H13     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG    P1
       P1    O5
       P1    C4
       O5    C2
       C4   H41
       C4   H42
       C4   H43
       C2   H21
       C2   H22
       C2    C1
       C1   H11
       C1   H12
       C1   H13
        O     C
       P1    O6
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SVY ]
; O-[bis(1-methylethoxy)phosphoryl]-L-serine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0580   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.3410   2
        P      PG0  0.8840   2
      O3P    OG2P1 -0.5730   2
      O2P    OG303 -0.3410   2
      O1P    OG303 -0.3410   2
       C1    CG311  0.1470   2
       H1     HGA1  0.0900   2
      C1'    CG311  0.1470   2
      H1'     HGA1  0.0900   2
       C2    CG331 -0.2700   3
      H21     HGA3  0.0900   3
      H22     HGA3  0.0900   3
      H23     HGA3  0.0900   3
       C3    CG331 -0.2700   4
      H31     HGA3  0.0900   4
      H32     HGA3  0.0900   4
      H33     HGA3  0.0900   4
      C2'    CG331 -0.2700   5
     H21'     HGA3  0.0900   5
     H22'     HGA3  0.0900   5
     H23'     HGA3  0.0900   5
      C3'    CG331 -0.2700   6
     H31'     HGA3  0.0900   6
     H32'     HGA3  0.0900   6
     H33'     HGA3  0.0900   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    OG
       OG     P
        P   O2P
        P   O1P
      O2P   C1'
      O1P    C1
       C1    H1
       C1    C2
       C1    C3
      C1'   H1'
      C1'   C2'
      C1'   C3'
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33
      C2'  H21'
      C2'  H22'
      C2'  H23'
      C3'  H31'
      C3'  H32'
      C3'  H33'
        O     C
        P   O3P
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SWG ]
; 2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid
  [ atoms ]
        N    NG2S1 -0.4700   1
       HN     HGP1  0.3100   1
      CA1    CG311  0.2700   1
      HA1     HGA1  0.0900   1
       C1   CG2R53  0.2330   1
       N2   NG2R50 -0.6790   1
       N3   NG2R51 -0.0310   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.2880   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
      CB1    CG321  0.0500   2
     HB11     HGA2  0.0900   2
     HB12     HGA2  0.0900   2
      OG1    OG311 -0.6600   2
      HOG     HGP1  0.4300   2
       CG   CG2R51 -0.0300   3
      CD1   CG2R51 -0.1500   3
      HD1    HGR52  0.2200   3
      CD2   CG2RC0  0.1100   3
      NE1   NG2R51 -0.5100   3
      HNE     HGP1  0.3700   3
      CE2   CG2RC0  0.2400   3
      CE3   CG2R61 -0.2500   3
      HE3    HGR61  0.1700   3
      CZ2   CG2R61 -0.2700   3
      HZ2    HGR61  0.1600   3
      CZ3   CG2R61 -0.2000   3
      HZ3    HGR61  0.1400   3
      CH2   CG2R61 -0.1400   3
       HH    HGR61  0.1400   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
  [ bonds ]
       HN     N
        N   CA1
     HB12   CB1
     HB11   CB1
      CB1   CA1
      CB1   OG1
      CA1   HA1
      CA1    C1
     HA32   CA3
       C1    N3
      OG1   HOG
      HD1   CD1
      CA3  HA31
      CA3    N3
      CA3     C
      HNE   NE1
       N2   CA2
       N3    C2
      CD1   NE1
      NE1   CE2
      CA2    C2
      HZ2   CZ2
       CG   CB2
       CG   CD2
      CE2   CD2
      CB2   HB2
      CZ2   CH2
      CH2    HH
      CE3   HE3
      CE3   CZ3
      CZ3   HZ3
        N    -C
        C    +N
       C1    N2
      CD1    CG
        C     O
      CA2   CB2
       C2    O2
      CE2   CZ2
      CD2   CE3
      CH2   CZ3
  [ impropers ]
       C2   CA2    N3    O2
        C   CA3    +N     O
        N    -C   CA1    HN

[ SYM ]
; 2s,4r-4-methylglutamate
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG311 -0.1800   3
       HG     HGA1  0.0900   3
      CD1    CG2O3  0.6100   3
      OE1    OG2D2 -0.7600   3
      OE2    OG2D2 -0.7600   3
      CD2    CG331 -0.2700   4
     HD21     HGA3  0.0900   4
     HD22     HGA3  0.0900   4
     HD23     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB2
       CB   HB1
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1   OE1
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
      CD1   OE2
  [ impropers ]
      CD1   OE1   OE2    CG
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TBP4 ]
; 4-tert-butyl-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE1   CG2R61 -0.1150   6
      HE1    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
       CZ   CG2R61  0.0000   8
       CH    CG301  0.0000   8
      CJ1    CG331 -0.2700   9
     HJ11     HGA3  0.0900   9
     HJ12     HGA3  0.0900   9
     HJ13     HGA3  0.0900   9
      CJ2    CG331 -0.2700  10
     HJ21     HGA3  0.0900  10
     HJ22     HGA3  0.0900  10
     HJ23     HGA3  0.0900  10
      CJ3    CG331 -0.2700  11
     HJ31     HGA3  0.0900  11
     HJ32     HGA3  0.0900  11
     HJ33     HGA3  0.0900  11
        C        C  0.5100  12
        O        O -0.5100  12
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    CH
       CH   CJ1
       CH   CJ2
       CH   CJ3
      CJ1  HJ11
      CJ1  HJ12
      CJ1  HJ13
      CJ2  HJ21
      CJ2  HJ22
      CJ2  HJ23
      CJ3  HJ31
      CJ3  HJ32
      CJ3  HJ33
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TEZA ]
; 3-(2-tetrazolyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0900   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG   NG2R51  0.7210   2
      ND1   NG2R50 -0.2750   2
      ND2   NG2R50 -0.6190   2
      NE1   NG2R50 -0.4750   2
      CE2   CG2R53  0.4620   2
      HE2    HGR52  0.0960   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    NG
       NG   ND1
       NG   ND2
      NE1   CE2
      CE2   HE2
        O     C
      ND1   NE1
      ND2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TFG2 ]
; 2-(trifluoromethyl)-phenylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.2420   2
      CG1   CG2R61 -0.3540   2
      CH1    CG302  0.5120   2
      FH1     FGA3 -0.1830   2
      FH2     FGA3 -0.1830   2
      FH3     FGA3 -0.1830   2
      CD1   CG2R61  0.0070   2
      HD1    HGR61  0.1420   2
      CG2   CG2R61 -0.1150   3
      HG2    HGR61  0.1150   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
       CE   CG2R61 -0.1150   5
       HE    HGR61  0.1150   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   CH1
      CG1   CD1
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CG2   HG2
      CD1   HD1
      CD2   HD2
      CD2    CE
       CE    HE
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TFG3 ]
; 3-(trifluoromethyl)-phenylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.0000   2
      CG2   CG2R61 -0.1150   3
      HG2    HGR61  0.1150   3
      CG1   CG2R61  0.0930   4
      HG1    HGR61  0.1150   4
      CD1   CG2R61 -0.3320   4
      CH1    CG302  0.5230   4
      FH1     FGA3 -0.2020   4
      FH2     FGA3 -0.2020   4
      FH3     FGA3 -0.2020   4
       CE   CG2R61  0.0920   4
       HE    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   HG2
      CD1   CH1
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CD2   HD2
      CD2    CE
       CE    HE
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TFG4 ]
; 4-(trifluoromethyl)-phenylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R61  0.1620   2
      CG1   CG2R61 -0.0680   2
      HG1    HGR61  0.1150   2
      CG2   CG2R61 -0.0680   2
      HG2    HGR61  0.1150   2
      CD1   CG2R61 -0.1810   2
      HD1    HGR61  0.2110   2
      CD2   CG2R61 -0.1810   2
      HD2    HGR61  0.2110   2
       CE   CG2R61 -0.3740   2
       CH    CG302  0.5530   2
      FH1     FGA3 -0.1650   2
      FH2     FGA3 -0.1650   2
      FH3     FGA3 -0.1650   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   HG2
      CD1   HD1
      CD2   HD2
      CD2    CE
       CE    CH
       CH   FH1
       CH   FH2
       CH   FH3
        O     C
       CB   CG1
       CE   CD1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TFLE ]
; 5,5,5-trifluoro-leucine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG311  0.1220   3
       HG     HGA1  0.0900   3
      CD1    CG302  0.1380   3
      FD1     FGA3 -0.1210   3
      FD2     FGA3 -0.1210   3
      FD3     FGA3 -0.1210   3
      CD2    CG331 -0.2570   3
     HD21     HGA3  0.0900   3
     HD22     HGA3  0.0900   3
     HD23     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1   FD1
      CD1   FD2
      CD1   FD3
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TFP2 ]
; 2-(trifluoromethyl)-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.2460   3
      CD1   CG2R61 -0.3600   3
      CH1    CG302  0.5030   3
      FH1     FGA3 -0.1800   3
      FH2     FGA3 -0.1800   3
      FH3     FGA3 -0.1800   3
      CE1   CG2R61  0.0090   3
      HE1    HGR61  0.1420   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
       CZ   CG2R61 -0.1150   6
       HZ    HGR61  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   CH1
      CD1   CE1
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TFP3 ]
; 3-(trifluoromethyl)-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.1260   3
      CD1   CG2R61 -0.1390   3
      HD1    HGR61  0.1900   3
      CD2   CG2R61 -0.0630   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.3740   3
      CH1    CG302  0.5530   3
      FH1     FGA3 -0.1670   3
      FH2     FGA3 -0.1670   3
      FH3     FGA3 -0.1670   3
      CE2   CG2R61 -0.0510   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61 -0.1770   3
       HZ    HGR61  0.2060   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   CH1
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CE2   HE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TFP4 ]
; 4-(Trifluoromethyl)-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.1650   3
      CD1   CG2R61 -0.0680   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.0680   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1810   3
      HE1    HGR61  0.2110   3
      CE2   CG2R61 -0.1810   3
      HE2    HGR61  0.2110   3
       CZ   CG2R61 -0.3740   3
       CH    CG302  0.5530   3
      FH1     FGA3 -0.1660   3
      FH2     FGA3 -0.1660   3
      FH3     FGA3 -0.1660   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    CH
       CH   FH1
       CH   FH2
       CH   FH3
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TH6 ]
; 4-hydroxy-l-threonine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.1400   2
       HB     HGA1  0.0900   2
      OB1    OG311 -0.6500   2
      HB1     HGP1  0.4200   2
       CG    CG321  0.0500   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       OD    OG311 -0.6500   3
       HD     HGP1  0.4200   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   OB1
       CB    CG
      OB1   HB1
       CG   HG1
       CG   HG2
       CG    OD
       OD    HD
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ THA3 ]
; 3-(3-thienyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1420   3
      CD1   CG2R51 -0.2690   3
      HD1    HGR52  0.1990   3
      CD2   CG2R51 -0.2490   3
      HD2    HGR51  0.1900   3
      SE1   SG2R50  0.0080   3
      CE2   CG2R51 -0.2310   3
      HE2    HGR52  0.2100   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   SE1
      CD2   HD2
      SE1   CE2
      CE2   HE2
        O     C
       CG   CD1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ THG2 ]
; 2-thienylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R51  0.1250   2
      SG1   SG2R50 -0.0030   2
      CG2   CG2R51 -0.1740   2
      HG2    HGR51  0.1600   2
      CD1   CG2R51 -0.2590   2
      HD1    HGR52  0.1960   2
      CD2   CG2R51 -0.2540   2
      HD2    HGR51  0.2090   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   SG1
      SG1   CD1
      CG2   HG2
      CG2   CD2
      CD1   HD1
      CD2   HD2
        O     C
       CB   CG2
      CD1   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ THG3 ]
; 3-thienylglycine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB   CG2R51  0.1520   2
      CG1   CG2R51 -0.2470   2
      HG1    HGR52  0.1670   2
      CG2   CG2R51 -0.2330   2
      HG2    HGR51  0.1850   2
      SD1   SG2R50  0.0200   2
      CD2   CG2R51 -0.2320   2
      HD2    HGR52  0.1880   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   CG2
      CG1   HG1
      CG1   SD1
      CG2   HG2
      SD1   CD2
      CD2   HD2
        O     C
       CB   CG1
      CG2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ THIC ]
; thio-citrulline
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG2     HGA2  0.0900   3
      HG1     HGA2  0.0900   3
       CD    CG321  0.1230   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       NE    NG2S1 -0.3760   4
       HE     HGP1  0.3150   4
       CZ    CG2O6  0.0390   4
       SZ    SG2D1 -0.4200   4
       NH    NG2S2 -0.5550   4
      HH1     HGP1  0.3470   4
      HH2     HGP1  0.3470   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ    NH
       NH   HH1
       NH   HH2
        O     C
       CZ    SZ
  [ impropers ]
       CZ    NE    NH    SZ
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TIH ]
; 3-(2-thienyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1140   3
      CD2   CG2R51 -0.1720   3
      HD2    HGR51  0.1620   3
      SD1   SG2R50 -0.0030   3
      CE2   CG2R51 -0.2530   3
      HE2    HGR51  0.2070   3
      CE1   CG2R51 -0.2500   3
      HE1    HGR52  0.1950   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   SD1
      CD2   HD2
      CD2   CE2
      SD1   CE1
      CE2   HE2
      CE1   HE1
        O     C
       CG   CD2
      CE2   CE1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TOX ]
; 1-hydroperoxy-L-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1330   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0720   2
      CD1   CG2R51 -0.2270   2
      HD1    HGR52  0.2110   2
      CD2   CG2RC0  0.0920   2
      NE1   NG2R51 -0.0230   2
       O1    OG301 -0.1420   2
       O2    OG311 -0.3320   2
      HO2     HGP1  0.3730   2
      CE2   CG2RC0  0.3370   2
      CE3   CG2R61 -0.2580   2
      HE3    HGR61  0.2010   2
      CZ2   CG2R61 -0.3630   2
      HZ2    HGR61  0.1950   2
      CZ3   CG2R61 -0.2360   2
      HZ3    HGR61  0.1960   2
      CH2   CG2R61 -0.1950   2
      HH2    HGR61  0.1960   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1    O1
      NE1   CE2
       O1    O2
       O2   HO2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TPQ ]
; 5-(2-carboxy-2-aminoethyl)-2-hydroxy-1,4-benzoquinone
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.2620   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       C1   CG2DC1  0.2220   2
       C2    CG2O5  0.1770   2
       O2    OG2D3 -0.4950   2
       C3   CG2DC1 -0.3710   2
       H3     HGA4  0.0680   2
       C4   CG2D1O  0.3800   2
       O4    OG312 -0.6100   2
       C5    CG2O5  0.2740   2
       O5    OG2D3 -0.3940   2
       C6   CG2DC1 -0.1850   2
       H6     HGA4  0.0160   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    C1
       C1    C2
       C2    C3
       C3    H3
       C4    O4
       C4    C5
       C5    C6
       C6    H6
        O     C
       C1    C6
       C2    O2
       C3    C4
       C5    O5
  [ impropers ]
       C2    C1    C3    O2
       C5    C4    C6    O5
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TPQP ]
; 5-(2-carboxy-2-aminoethyl)-2-hydroxy-1,4-benzoquinone
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1280   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       C1   CG2DC1  0.1140   2
       C2    CG2O5  0.2390   2
       O2    OG2D3 -0.3350   2
       C3   CG2DC1 -0.3110   2
       H3     HGA4  0.2310   2
       C4   CG2D1O  0.1230   2
       O4    OG311 -0.4450   2
      HO4     HGP1  0.3570   2
       C5    CG2O5  0.3760   2
       O5    OG2D3 -0.3650   2
       C6   CG2DC1 -0.1780   2
       H6     HGA4  0.1420   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    C1
       C1    C2
       C2    C3
       C3    H3
       C4    O4
       C4    C5
       O4   HO4
       C5    C6
       C6    H6
        O     C
       C1    C6
       C2    O2
       C3    C4
       C5    O5
  [ impropers ]
       C2    C1    C3    O2
       C5    C4    C6    O5
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TQQ ]
; (S)-2-amino-3-(6,7-dihydro-6-imino-7-oxo-1H-indol-3-yl)propanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0570   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0190   2
      CD1   CG2R51 -0.0690   2
      HD1    HGR52  0.1290   2
      NE1   NG2R51 -0.1400   2
      HE1     HGP1  0.3160   2
      CD2   CG2R51 -0.0960   2
      CE2   CG2R51 -0.2950   2
      CE3   CG2DC1 -0.2380   2
      HE3     HGA4  0.1880   2
      CZ2    CG2O5  0.6290   2
       O2    OG2D3 -0.4690   2
      CZ3   CG2DC1 -0.0960   2
      HZ3     HGA4  0.1550   2
      CH2   CG2DC2  0.2870   2
       N2    NG2D1 -0.6680   2
     HN21     HGP1  0.2630   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      NE1   HE1
      NE1   CE2
      CD2   CE3
      CE2   CZ2
      CE3   HE3
      CZ2   CH2
      CZ3   HZ3
      CZ3   CH2
       N2  HN21
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
       N2   CH2
      CZ2    O2
  [ impropers ]
      CZ2   CH2   CE2    O2
      CH2   CZ3   CZ2    N2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TRO ]
; 2-hydroxy-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0730   3
      CD1   CG2R51  0.1560   3
      OD1    OG311 -0.5290   3
      HD1     HGP1  0.4750   3
      CD2   CG2RC0  0.0060   3
      NE1   NG2R51 -0.4050   3
      HE1     HGP1  0.3460   3
      CE2   CG2RC0  0.3320   3
      CE3   CG2R61 -0.2910   3
      HE3    HGR61  0.1970   3
      CZ2   CG2R61 -0.2980   3
      HZ2    HGR61  0.1740   3
      CZ3   CG2R61 -0.2470   3
      HZ3    HGR61  0.2020   3
      CH2   CG2R61 -0.2470   3
      HH2    HGR61  0.2020   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   OD1
      CD1   NE1
      OD1   HD1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CH2   CZ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TRQ ]
; 2-amino-3-(6,7-dioxo-6,7-dihydro-1H-indol-3-yl)-propionic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.0360   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0100   2
      CD1   CG2R51 -0.0490   2
      HD1    HGR52  0.1040   2
      CD2   CG2R51 -0.0280   2
      NE1   NG2R51 -0.0940   2
      HE1     HGP1  0.3090   2
      CE2   CG2R51 -0.2720   2
      CE3   CG2DC1 -0.1890   2
      HE3     HGA4  0.1960   2
      CZ2    CG2O5  0.5070   2
       O7    OG2D3 -0.4220   2
      CZ3   CG2DC1 -0.1860   2
      HZ3     HGA4  0.1820   2
      CH2    CG2O5  0.1550   2
       O6    OG2D3 -0.3470   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   CH2
      CZ3   HZ3
      CZ3   CH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
       O6   CH2
      CZ2    O7
  [ impropers ]
      CZ2   CH2   CE2    O7
      CH2   CZ3   CZ2    O6
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TRW ]
; TRW3-(2-amino-3-hydroxy-propyl)-6-(N'-cyclohexyl-hydrazino)octahydro-indol-7-ol
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0160   3
      CD1   CG2R51 -0.1720   3
      HD1    HGR52  0.1960   3
      CD2   CG2RC0  0.0610   3
      NE1   NG2R51 -0.3820   3
      HE1     HGP1  0.3660   3
      CE2   CG2RC0  0.1060   3
      CE3   CG2R61 -0.3290   3
      HE3    HGR61  0.2050   3
      CZ2   CG2R61  0.1590   3
       O7    OG311 -0.5690   3
      HO7     HGP1  0.4170   3
      CZ3   CG2R61 -0.2920   3
      HZ3    HGR61  0.1810   3
      CH2   CG2R61  0.3730   3
       N6    NG3N1 -0.6790   3
      HN6     HGP1  0.3990   3
       N1    NG3N1 -0.5280   3
      HN1     HGP1  0.3240   3
       C1   CG2R61  0.1800   3
       C2   CG2R61 -0.1150   4
      HC2    HGR61  0.1150   4
       C3   CG2R61 -0.1150   5
      HC3    HGR61  0.1150   5
       C4   CG2R61 -0.1150   6
      HC4    HGR61  0.1150   6
       C5   CG2R61 -0.1150   7
      HC5    HGR61  0.1150   7
       C6   CG2R61 -0.1150   8
      HC6    HGR61  0.1150   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2    O7
       O7   HO7
      CZ3   HZ3
      CZ3   CH2
      CH2    N6
       N6   HN6
       N6    N1
       N1   HN1
       N1    C1
       C1    C6
       C2   HC2
       C2    C3
       C3   HC3
       C4   HC4
       C4    C5
       C5   HC5
       C6   HC6
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CZ2   CH2
       C1    C2
       C3    C4
       C5    C6
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TRX ]
; 6-hydroxy-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0460   3
      CD1   CG2R51 -0.1630   3
      HD1    HGR52  0.2200   3
      CD2   CG2RC0  0.1010   3
      NE1   NG2R51 -0.5180   3
      HE1     HGP1  0.3630   3
      CE2   CG2RC0  0.2510   3
      CE3   CG2R61 -0.2570   3
      HE3    HGR61  0.2010   3
      CZ2   CG2R61 -0.2880   3
      HZ2    HGR61  0.1950   3
      CZ3   CG2R61 -0.2370   3
      HZ3    HGR61  0.1960   3
      CH2   CG2R61  0.0920   3
      OH2    OG311 -0.5300   3
      HH2     HGP1  0.4200   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CH2   OH2
      OH2   HH2
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CH2   CZ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TS9 ]
; (2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG301  0.2080   2
      OG3    OG311 -0.6030   2
      HG3     HGP1  0.3770   2
      CG2    CG331 -0.2540   2
     HG21     HGA3  0.0900   2
     HG22     HGA3  0.0900   2
     HG23     HGA3  0.0900   2
      CG1    CG311  0.1540   2
      HG1     HGA1  0.0900   2
      OD2    OG311 -0.6380   2
      HD2     HGP1  0.3960   2
      CD1    CG331 -0.2700   3
     HD11     HGA3  0.0900   3
     HD12     HGA3  0.0900   3
     HD13     HGA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   OG3
       CB   CG2
       CB   CG1
      OG3   HG3
      CG2  HG21
      CG2  HG22
      CG2  HG23
      CG1   HG1
      CG1   OD2
      CG1   CD1
      OD2   HD2
      CD1  HD11
      CD1  HD12
      CD1  HD13
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TTQ ]
; 6-amino-7-hydroxy-l-tryptophan
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0930   3
      CD1   CG2R51 -0.1440   3
      HD1    HGR52  0.1890   3
      CD2   CG2RC0  0.0890   3
      NE1   NG2R51 -0.4310   3
      HE1     HGP1  0.3610   3
      CE2   CG2RC0  0.2830   3
      CE3   CG2R61 -0.2920   3
      HE3    HGR61  0.1660   3
      CZ2   CG2R61  0.0820   3
      OZ2    OG311 -0.6390   3
      HZ2     HGP1  0.5260   3
      CZ3   CG2R61 -0.1880   3
      HZ3    HGR61  0.1730   3
      CH2   CG2R61  0.1080   3
       N2    NG2S3 -0.8690   3
      H21     HGP4  0.3380   3
      H22     HGP4  0.3410   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CZ2   OZ2
      OZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CH2    N2
       N2   H21
       N2   H22
        O     C
       CG   CD1
      CD2   CE2
      CE3   CZ3
      CH2   CZ2
  [ impropers ]
       N2   H22   H21   CH2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TY2 ]
; 3-amino-L-tyrosine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0000   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CD1   CG2R61 -0.0780   5
      HD1    HGR61  0.1150   5
      CE1   CG2R61  0.1100   5
      NE1    NG2S3 -0.7190   5
     HE11     HGP4  0.3030   5
     HE12     HGP4  0.3030   5
       CZ   CG2R61  0.0850   5
       OZ    OG311 -0.5450   5
       HZ     HGP1  0.4260   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD2   HD2
      CD1   HD1
      CD1   CE1
      CE2   HE2
      CE2    CZ
      CE1   NE1
      NE1  HE11
      NE1  HE12
       CZ    OZ
       OZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
      NE1  HE11  HE12   CE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TYQ ]
; 3-amino-6-hydroxy-tyrosine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0300   3
      CD1   CG2R61  0.0360   3
      OD1    OG311 -0.5210   3
      HD1     HGP1  0.4270   3
      CD2   CG2R61 -0.0520   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.0880   3
      HE1    HGR61  0.1150   3
      CE2   CG2R61  0.0910   3
      NE2    NG2S3 -0.7320   3
     HE21     HGP4  0.3020   3
     HE22     HGP4  0.3020   3
       CZ   CG2R61  0.1000   3
       OH    OG311 -0.5600   3
       HH     HGP1  0.4350   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   OD1
      CD1   CE1
      OD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   NE2
      CE2    CZ
      NE2  HE21
      NE2  HE22
       CZ    OH
       OH    HH
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
      NE2  HE21  HE22   CE2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TYS ]
; O-sulfo-L-tyrosine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61 -0.0000   3
      CD1   CG2R61 -0.2240   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.2240   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1580   3
      HE1    HGR61  0.1150   3
      CE2   CG2R61 -0.1580   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61  0.3090   3
       OH    OG303 -0.4000   3
        S    SG3O1  0.9700   3
       O1    OG2P1 -0.5250   3
       O2    OG2P1 -0.5250   3
       O3    OG2P1 -0.5250   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH     S
        S    O3
        O     C
        S    O1
        S    O2
       CG   CD1
      CD2   CE2
      CE1    CZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TZA4 ]
; (4-thiazolyl)-alanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.4230   3
      CD1   CG2R51 -0.2800   3
      HD1    HGR52  0.1630   3
      ND2   NG2R50 -0.6370   3
      SE1   SG2R50 -0.0230   3
      CE2   CG2R53  0.2270   3
      HE2    HGR52  0.1270   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND2
      CD1   HD1
      CD1   SE1
      SE1   CE2
      CE2   HE2
        O     C
       CG   CD1
      ND2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ UN1 ]
; 2-Aminoadipic acid
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.2800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG2O3  0.6200   4
      OZ1    OG2D2 -0.7600   4
      OZ2    OG2D2 -0.7600   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   OZ1
        O     C
       CE   OZ2
  [ impropers ]
       CE   OZ1   OZ2    CD
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ VAH ]
; hydroxynorvaline
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG311  0.1400   2
       HB     HGA1  0.0900   2
      OG1    OG311 -0.6500   2
      HG1     HGP1  0.4200   2
      CG2    CG321 -0.1800   3
     HG21     HGA2  0.0900   3
     HG22     HGA2  0.0900   3
       CD    CG331 -0.2700   4
      HD1     HGA3  0.0900   4
      HD2     HGA3  0.0900   4
      HD3     HGA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB    HB
       CB   OG1
       CB   CG2
      OG1   HG1
      CG2  HG21
      CG2  HG22
      CG2    CD
       CD   HD1
       CD   HD2
       CD   HD3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ WFP ]
; 3,5-difluoro-phenylalanine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61 -0.0760   3
      CD1   CG2R61 -0.2530   3
      HD1    HGR62  0.1770   3
      CD2   CG2R61 -0.2530   3
      HD2    HGR62  0.1770   3
      CE1   CG2R66  0.3100   3
      FE1     FGR1 -0.1970   3
      CE2   CG2R66  0.3100   3
      FE2     FGR1 -0.1970   3
       CZ   CG2R61 -0.1880   3
       HZ    HGR62  0.1900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   FE1
      CE2   FE2
      CE2    CZ
       CZ    HZ
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ XCN ]
; S-cyano-L-cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0950   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.0020   2
       CS    CG1N1  0.1230   2
       NC    NG1T1 -0.3960   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CS
        O     C
       CS    NC
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ XYG ]
; [(4Z)-2-[(1Z)-ethanimidoyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid
  [ atoms ]
        N    NG2D1 -0.4100   1
      CA1   CG2DC1  0.4420   1
      CB1    CG331 -0.1480   1
     HB11     HGA3  0.0900   1
     HB12     HGA3  0.0900   1
     HB13     HGA3  0.0900   1
       C1   CG2R53  0.2080   1
       N2   NG2R50 -0.5410   1
       N3   NG2R51 -0.0310   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.2210   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CG2   CG2R61  0.0000   2
      CD1   CG2R61 -0.1150   3
      HD1    HGR61  0.1150   3
      CD2   CG2R61 -0.1150   4
      HD2    HGR61  0.1150   4
      CE1   CG2R61 -0.1150   5
      HE1    HGR61  0.1150   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
       CZ   CG2R61  0.1100   7
       OH    OG311 -0.5300   7
      HOH     HGP1  0.4200   7
        C    CG2O1  0.5100   8
        O    OG2D1 -0.5100   8
  [ bonds ]
      CA1   CB1
      CA1    C1
      CB1  HB11
      CB1  HB12
      CB1  HB13
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2   CA2
      CB2   HB2
      CB2   CG2
      CG2   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH   HOH
      CA3  HA31
      CA3  HA32
      CA3     C
        N    -C
        C    +N
        C     O
      CG2   CD1
      CD2   CE2
      CE1    CZ
       C1    N2
      CA2   CB2
       C2    O2
        N   CA1
  [ impropers ]
      CA1    C1   CB1     N
       C2   CA2    N3    O2
        C   CA3    +N     O

[ YCM ]
; cysteine-s-acetamide
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321  0.0230   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.2290   2
       CD    CG321 -0.1630   2
      HD2     HGA2  0.0900   2
      HD1     HGA2  0.0900   2
       CE    CG2O1  0.5250   2
      OZ1    OG2D1 -0.5100   2
      NZ2    NG2S2 -0.6240   2
     HZ21     HGP1  0.3090   2
     HZ22     HGP1  0.3090   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD2
       CD   HD1
       CD    CE
       CE   NZ2
      NZ2  HZ21
      NZ2  HZ22
        O     C
       CE   OZ1
  [ impropers ]
       CE    CD   NZ2   OZ1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ YOF ]
; 3-fluorotyrosine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0730   3
      CD1   CG2R61 -0.1630   3
      HD1    HGR62  0.1650   3
      CD2   CG2R61 -0.1030   3
      HD2    HGR61  0.1150   3
      CE1   CG2R66 -0.0020   3
      FE1     FGR1 -0.1620   3
      CE2   CG2R61 -0.1090   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61  0.1740   3
       OH    OG311 -0.5740   3
       HH     HGP1  0.4710   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        N    CA
        C    CA
        C    +N
       CA    HA
       CA    CB
        N    HN
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CE1   FE1
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH    HH
        O     C
       CG   CD1
       CZ   CE1
      CD2   CE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

; residue topologies from file toppar_c36_jul22/stream/prot/toppar_all36_prot_na_combined.str

[ PTR ]
; phosphorylated Tyr, monoanionic, see PRES TP1A
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.2100   5
      HE1       HP  0.2100   5
       CZ       CA -0.1600   6
       OH     ON2B -0.3600   6
        P        P  1.4000   6
      O3P      ON4 -0.7600   6
      H3T      HN4  0.4000   6
      O1P      ON3 -0.7600   6
      O2P      ON3 -0.7600   6
      CD2       CA -0.1150   7
      HD2       HP  0.1150   7
      CE2       CA -0.2100   8
      HE2       HP  0.2100   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
       OH    CZ
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
        O     C
      CD1    CG
      CE1    CZ
      CE2   CD2
        P    OH
        P   O1P
        P   O2P
        P   O3P
      O3P   H3T
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SAM ]
; 12/2021, Ade and PSAM patch     HN62 HN61
  [ atoms ]
        N      NH3 -0.3000   0
      HN1       HC  0.3300   0
      HN2       HC  0.3300   0
      HN3       HC  0.3300   0
       CA      CT1  0.2100   0
       HA      HB1  0.1000   0
       CB      CT2 -0.1800   1
      HB1      HA2  0.0900   1
      HB2      HA2  0.0900   1
       CG      CT2  0.0300   2
      HG1      HA2  0.0900   2
      HG2      HA2  0.0900   2
       SD       SP  0.3600   2
      C5'     CN8B  0.0300   2
     H5'1      HN8  0.0900   2
     H5'2      HN8  0.0900   2
       CE      CT3 -0.0500   2
      HE1      HA3  0.0900   2
      HE2      HA3  0.0900   2
      HE3      HA3  0.0900   2
        C       CC  0.3400   3
        O       OC -0.6700   3
      OXT       OC -0.6700   3
      C3'      CN7  0.1400   4
      H3'      HN7  0.0900   4
      O3'      ON5 -0.6600   4
     HO3'      HN5  0.4300   4
      C4'      CN7  0.1600   5
      H4'      HN7  0.0900   5
      O4'     ON6B -0.5000   5
      C1'     CN7B  0.1600   5
      H1'      HN7  0.0900   5
       N9      NN2 -0.0500   6
       C5      CN5  0.2800   6
       N7      NN4 -0.7100   6
       C8      CN4  0.3400   6
       H8      HN3  0.1200   6
       N1     NN3A -0.7400   6
       C2      CN4  0.5000   6
       H2      HN3  0.1300   6
       N3     NN3A -0.7500   6
       C4      CN5  0.4300   6
       C6      CN2  0.4600   6
       N6      NN1 -0.7700   6
     HN61      HN1  0.3800   6
     HN62      HN1  0.3800   6
      C2'     CN7B  0.1400   7
      H2'      HN7  0.0900   7
      O2'      ON5 -0.6600   7
     HO2'      HN5  0.4300   7
  [ bonds ]
      C5'   C4'
      C4'   O4'
      C4'   C3'
      O4'   C1'
      C1'    N9
      C1'   C2'
       N9    C4
       N9    C8
       C4    N3
       C2    N1
       C6    N6
       N6  HN61
       N6  HN62
       C6    C5
       C5    N7
      C2'   C3'
      C2'   O2'
      O2'  HO2'
      C3'   O3'
      C1'   H1'
      C2'   H2'
      C3'   H3'
      C4'   H4'
      C5'  H5'1
      C5'  H5'2
       C8    H8
       C2    H2
        N    CA
      O3'  HO3'
       CB    CA
       CG    CB
       SD    CG
      C5'    SD
        C    CA
       SD    CE
       CE   HE1
       CE   HE2
       CE   HE3
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
      HN1     N
      HN2     N
      HN3     N
      OXT     C
        C     O
       N1    C6
       C2    N3
       C4    C5
       N7    C8
  [ impropers ]
        O    CA   OXT     C
       N6    C6  HN61  HN62
       C6    N1    C5    N6

[ SEP ]
; phosphorylated serine, monoanionic
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.0800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       OG      ON2 -0.6200   2
        P        P  1.5000   2
      O1P      ON3 -0.8200   2
      O2P      ON3 -0.8200   2
      O3P      ON4 -0.6800   2
      H3T      HN4  0.3400   2
        C        C  0.5100   2
        O        O -0.5100   2
  [ bonds ]
       CB    CA
       OG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       OG     P
        P   O3P
      O3P   H3T
        P   O1P
        P   O2P
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TPO ]
; phosphorylated Threonine, monoanionic
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT1  0.0100   2
       HB      HA1  0.0900   2
      OG1      ON2 -0.6200   2
        P        P  1.5000   2
      O1P      ON3 -0.8200   2
      O2P      ON3 -0.8200   2
      O3P      ON4 -0.6800   2
      H3T      HN4  0.3400   2
      CG2      CT3 -0.2700   3
     HG21      HA3  0.0900   3
     HG22      HA3  0.0900   3
     HG23      HA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
      OG1    CB
      CG2    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB    HB
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
      OG1     P
        P   O3P
      O3P   H3T
        P   O1P
        P   O2P
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

; residue topologies from file toppar_c36_jul22/stream/prot/toppar_all36_prot_retinol.str

[ 13DB ]
; 1,3-dibutene
  [ atoms ]
       C1      CC2 -0.4200   1
      H11      HE2  0.2100   1
      H12      HE2  0.2100   1
       C2     CC1A -0.1500   2
      H21      HE1  0.1500   2
       C3     CC1B -0.1500   2
      H31      HE1  0.1500   2
       C4      CC2 -0.4200   3
      H41      HE2  0.2100   3
      H42      HE2  0.2100   3
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C1   H11
       C1   H12
       C2   H21
       C3   H31
       C4   H41
       C4   H42

[ 13DP ]
; 1,3-dipentene
  [ atoms ]
       C1      CC2 -0.4200   1
      H11      HE2  0.2100   1
      H12      HE2  0.2100   1
       C2     CC1A -0.1500   1
      H21      HE1  0.1500   1
       C3     CC1B -0.1500   2
      H31      HE1  0.1500   2
       C4     CC1B -0.1500   2
      H41      HE1  0.1500   2
       C5      CT3 -0.2700   3
      H51      HA3  0.0900   3
      H52      HA3  0.0900   3
      H53      HA3  0.0900   3
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C1   H11
       C1   H12
       C2   H21
       C3   H31
       C4   H41
       C5   H51
       C5   H52
       C5   H53

[ BTE2 ]
; 2-Butene, adm jr.
  [ atoms ]
       C1      CT3 -0.2700   1
      H11      HA3  0.0900   1
      H12      HA3  0.0900   1
      H13      HA3  0.0900   1
       C2     CC1A -0.1500   2
      H21      HE1  0.1500   2
       C3     CC1A -0.1500   3
      H31      HE1  0.1500   3
       C4      CT3 -0.2700   4
      H41      HA3  0.0900   4
      H42      HA3  0.0900   4
      H43      HA3  0.0900   4
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2   H21
       C2    C3
       C3   H31
       C3    C4
       C4   H41
       C4   H42
       C4   H43

[ CROT ]
; 2-buteneamide,N,3-dimethyl (crotonamide)
  [ atoms ]
      C12      CT3 -0.2700   1
     H121      HA3  0.0900   1
     H122      HA3  0.0900   1
     H123      HA3  0.0900   1
      C13     CC1A  0.0000   2
      C14     CC1A -0.1500   2
     H141      HE1  0.1500   2
      C15        C  0.5100   3
      O29        O -0.5100   3
      N21      NH1 -0.4700   4
     H211        H  0.2800   4
      C16      CT3 -0.0800   4
     H131      HA3  0.0900   4
     H132      HA3  0.0900   4
     H133      HA3  0.0900   4
      C20      CT3 -0.2700   5
     H201      HA3  0.0900   5
     H202      HA3  0.0900   5
     H203      HA3  0.0900   5
  [ bonds ]
      C12   C13
      C13   C14
      C14   C15
      C15   N21
      N21   C16
      C13   C20
      C15   O29
      C14  H141
      N21  H211
      C16  H131
      C16  H132
      C16  H133
      C12  H121
      C12  H122
      C12  H123
      C20  H201
      C20  H202
      C20  H203

[ DMB1 ]
; 2-methyl-1,3-butadiene
  [ atoms ]
       C1      CC2 -0.4200   1
      H11      HE2  0.2100   1
      H12      HE2  0.2100   1
       C2     CC1A  0.0000   2
      C2M      CT3 -0.2700   2
     H2M1      HA3  0.0900   2
     H2M2      HA3  0.0900   2
     H2M3      HA3  0.0900   2
       C3     CC1B -0.1500   3
      H31      HE1  0.1500   3
       C4      CC2 -0.4200   4
      H41      HE2  0.2100   4
      H42      HE2  0.2100   4
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C2   C2M
       C1   H11
       C1   H12
       C3   H31
       C4   H41
       C4   H42
      C2M  H2M1
      C2M  H2M2
      C2M  H2M3

[ DMP1 ]
; 4-methyl-1,3-pentadiene
  [ atoms ]
       C1      CC2 -0.4200   1
      H11      HE2  0.2100   1
      H12      HE2  0.2100   1
       C2     CC1A -0.1500   2
      H21      HE1  0.1500   2
       C3     CC1B -0.1500   2
      H31      HE1  0.1500   2
       C4     CC1B  0.0000   3
      C4M      CT3 -0.2700   3
     H4M1      HA3  0.0900   3
     H4M2      HA3  0.0900   3
     H4M3      HA3  0.0900   3
       C5      CT3 -0.2700   4
      H51      HA3  0.0900   4
      H52      HA3  0.0900   4
      H53      HA3  0.0900   4
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C4   C4M
       C1   H11
       C1   H12
       C2   H21
       C3   H31
      C4M  H4M1
      C4M  H4M2
      C4M  H4M3
       C5   H51
       C5   H52
       C5   H53

[ DMP2 ]
; 2-methyl-1,3-pentadiene
  [ atoms ]
       C1      CC2 -0.4200   1
      H11      HE2  0.2100   1
      H12      HE2  0.2100   1
       C2     CC1A  0.0000   2
      C2M      CT3 -0.2700   2
     H2M1      HA3  0.0900   2
     H2M2      HA3  0.0900   2
     H2M3      HA3  0.0900   2
       C3     CC1B -0.1500   2
      H31      HE1  0.1500   2
       C4     CC1B -0.1500   3
      H41      HE1  0.1500   3
       C5      CT3 -0.2700   3
      H51      HA3  0.0900   3
      H52      HA3  0.0900   3
      H53      HA3  0.0900   3
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C2   C2M
       C1   H11
       C1   H12
       C3   H31
       C4   H41
      C2M  H2M1
      C2M  H2M2
      C2M  H2M3
       C5   H51
       C5   H52
       C5   H53

[ FRET ]
; fennretinide, nomenclature consistent with retinol
  [ atoms ]
       C1       CT  0.0000   1
       C2      CT2 -0.1800   1
      H21      HA2  0.0900   1
      H22      HA2  0.0900   1
       C3      CT2 -0.1800   1
      H31      HA2  0.0900   1
      H32      HA2  0.0900   1
       C4      CT2 -0.1800   1
      H41      HA2  0.0900   1
      H42      HA2  0.0900   1
       C5     CC1A  0.0000   1
       C6     CC1A  0.0000   1
       C7     CC1B -0.1500   2
      H71      HE1  0.1500   2
       C8     CC1B -0.1500   2
      H81      HE1  0.1500   2
       C9     CC1A  0.0000   2
      C10     CC1A -0.1500   2
     H101      HE1  0.1500   2
      C11     CC1B -0.1500   3
     H111      HE1  0.1500   3
      C12     CC1B -0.1500   3
     H121      HE1  0.1500   3
      C13     CC1A  0.0000   3
      C14     CC1A -0.1500   3
     H141      HE1  0.1500   3
      C16      CT3 -0.2700   4
     H161      HA3  0.0900   4
     H162      HA3  0.0900   4
     H163      HA3  0.0900   4
      C17      CT3 -0.2700   5
     H171      HA3  0.0900   5
     H172      HA3  0.0900   5
     H173      HA3  0.0900   5
      C18      CT3 -0.2700   6
     H181      HA3  0.0900   6
     H182      HA3  0.0900   6
     H183      HA3  0.0900   6
      C19      CT3 -0.2700   7
     H191      HA3  0.0900   7
     H192      HA3  0.0900   7
     H193      HA3  0.0900   7
      C20      CT3 -0.2700   8
     H201      HA3  0.0900   8
     H202      HA3  0.0900   8
     H203      HA3  0.0900   8
      C15        C  0.5100   9
      O29        O -0.5100   9
      N21      NH1 -0.4700  10
     H211        H  0.3300  10
      C22       CA  0.1400  10
      C23       CA -0.1150  11
     H231       HP  0.1150  11
      C24       CA -0.1150  12
     H241       HP  0.1150  12
      C26       CA -0.1150  13
     H261       HP  0.1150  13
      C27       CA -0.1150  14
     H271       HP  0.1150  14
      C25       CA  0.1100  15
      O28      OH1 -0.5400  15
     H281        H  0.4300  15
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C1
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
      C13   C14
      C14   C15
      C15   N21
      N21   C22
      C22   C23
      C23   C24
      C24   C25
      C25   C26
      C26   C27
      C27   C22
       C1   C16
       C1   C17
       C5   C18
       C9   C19
      C13   C20
      C15   O29
      C25   O28
      O28  H281
      N21  H211
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C7   H71
       C8   H81
      C10  H101
      C11  H111
      C12  H121
      C14  H141
      C16  H161
      C16  H162
      C16  H163
      C17  H171
      C17  H172
      C17  H173
      C18  H181
      C18  H182
      C18  H183
      C19  H191
      C19  H192
      C19  H193
      C20  H201
      C20  H202
      C20  H203
      C23  H231
      C24  H241
      C26  H261
      C27  H271

[ HEP3 ]
; 1,3,5-heptatriene
  [ atoms ]
       C1      CC2 -0.4200   1
      H11      HE2  0.2100   1
      H12      HE2  0.2100   1
       C2     CC1A -0.1500   1
      H21      HE1  0.1500   1
       C3     CC1B -0.1500   2
      H31      HE1  0.1500   2
       C4     CC1B -0.1500   2
      H41      HE1  0.1500   2
       C5     CC1A -0.1500   3
      H51      HE1  0.1500   3
       C6      CC2 -0.4200   4
      H61      HE2  0.2100   4
      H62      HE2  0.2100   4
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C1   H11
       C1   H12
       C2   H21
       C3   H31
       C4   H41
       C5   H51
       C6   H61
       C6   H62

[ LYR ]
; PROTONATED SCHIFF BASE (modified Lysine with retinoic acid (RTAL))
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
        C        C  0.5100   2
        O        O -0.5100   2
       CB      CT2 -0.1800   3
      HB2      HA2  0.0900   3
      HB3      HA2  0.0900   3
       CG      CT2 -0.1800   4
      HG2      HA2  0.0900   4
      HG3      HA2  0.0900   4
       CD      CT2 -0.1800   5
      HD2      HA2  0.0900   5
      HD3      HA2  0.0900   5
       CE      CT2  0.2700   6
      HE2      HA2  0.0900   6
      HE3      HA2  0.0900   6
       NZ      NS2 -0.4000   6
      HZ1       HC  0.3800   6
       C1     CC1B  0.3700   6
      H11      HR1  0.2000   6
       C2     CC1A -0.1500   6
      HC2      HE1  0.1500   6
       C3     CC1A  0.0000   6
       C4      CT3 -0.2700   6
      H41      HA3  0.0900   6
      H42      HA3  0.0900   6
      H43      HA3  0.0900   6
       C5     CC1B -0.1500   6
       H5      HE1  0.1500   6
       C6     CC1B -0.1500   6
       H6      HE1  0.1500   6
       C7     CC1A -0.1500   7
       H7      HE1  0.1500   7
      C80     CC1A  0.0000   7
       C8      CT3 -0.2700   7
      H81      HA3  0.0900   7
      H82      HA3  0.0900   7
      H83      HA3  0.0900   7
       C9     CC1B -0.1500   8
       H9      HE1  0.1500   8
      C10     CC1B -0.1500   8
      H10      HE1  0.1500   8
      C11     CC1A  0.0000   9
      C12     CC1A  0.0000  10
      C13      CT3 -0.2700  10
     H131      HA3  0.0900  10
     H132      HA3  0.0900  10
     H133      HA3  0.0900  10
      C14      CT2 -0.1800  11
     H141      HA2  0.0900  11
     H142      HA2  0.0900  11
      C15      CT2 -0.1800  11
     H151      HA2  0.0900  11
     H152      HA2  0.0900  11
      C16      CT2 -0.1800  11
     H161      HA2  0.0900  11
     H162      HA2  0.0900  11
      C17       CT  0.0000  12
      C18      CT3 -0.2700  12
     H181      HA3  0.0900  12
     H182      HA3  0.0900  12
     H183      HA3  0.0900  12
      C19      CT3 -0.2700  12
     H191      HA3  0.0900  12
     H192      HA3  0.0900  12
     H193      HA3  0.0900  12
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       CE    CD
       NZ    CE
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB2
       CB   HB3
       CG   HG2
       CG   HG3
       CD   HD2
       CD   HD3
       CE   HE2
       CE   HE3
        O     C
       NZ   HZ1
       NZ    C1
       C1    C2
       C1   H11
       C2    C3
       C2   HC2
       C3    C4
       C3    C5
       C4   H41
       C4   H42
       C4   H43
       C5    H5
       C5    C6
       C6    H6
       C6    C7
       C7    H7
       C7   C80
      C80    C9
      C80    C8
       C8   H81
       C8   H82
       C8   H83
       C9   C10
       C9    H9
      C10   C11
      C10   H10
      C11   C12
      C11   C17
      C12   C13
      C12   C14
      C13  H131
      C13  H132
      C13  H133
      C14   C15
      C14  H141
      C14  H142
      C15   C16
      C15  H151
      C15  H152
      C16   C17
      C16  H161
      C16  H162
      C17   C18
      C17   C19
      C18  H181
      C18  H182
      C18  H183
      C19  H191
      C19  H192
      C19  H193
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MECH ]
; 1,6,6-trimethyl-2-ethene-cyclhexene
  [ atoms ]
       C1       CT  0.0000   1
       C2      CT2 -0.1800   1
      H21      HA2  0.0900   1
      H22      HA2  0.0900   1
       C3      CT2 -0.1800   1
      H31      HA2  0.0900   1
      H32      HA2  0.0900   1
       C4      CT2 -0.1800   1
      H41      HA2  0.0900   1
      H42      HA2  0.0900   1
       C5     CC1A  0.0000   1
       C6     CC1A  0.0000   1
       C7     CC1B -0.1500   2
      H71      HE1  0.1500   2
       C8      CC2 -0.4200   2
      H81      HE2  0.2100   2
      H82      HE2  0.2100   2
      C16      CT3 -0.2700   3
     H161      HA3  0.0900   3
     H162      HA3  0.0900   3
     H163      HA3  0.0900   3
      C17      CT3 -0.2700   4
     H171      HA3  0.0900   4
     H172      HA3  0.0900   4
     H173      HA3  0.0900   4
      C18      CT3 -0.2700   5
     H181      HA3  0.0900   5
     H182      HA3  0.0900   5
     H183      HA3  0.0900   5
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C1
       C6    C7
       C7    C8
       C1   C16
       C1   C17
       C5   C18
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
      C16  H161
      C16  H162
      C16  H163
      C17  H171
      C17  H172
      C17  H173
       C7   H71
       C8   H81
       C8   H82
      C18  H181
      C18  H182
      C18  H183

[ PACP ]
; p-acetamide-phenol
  [ atoms ]
      C14      CT3 -0.2700   0
     H141      HA3  0.0900   0
     H142      HA3  0.0900   0
     H143      HA3  0.0900   0
      C15        C  0.5200   1
      O29        O -0.5200   1
      N21      NH1 -0.4700   2
     H211        H  0.3300   2
      C22       CA  0.1400   2
      C23       CA -0.1150   3
     H231       HP  0.1150   3
      C24       CA -0.1150   4
     H241       HP  0.1150   4
      C26       CA -0.1150   5
     H261       HP  0.1150   5
      C27       CA -0.1150   6
     H271       HP  0.1150   6
      C25       CA  0.1100   7
      O28      OH1 -0.5400   7
     H281        H  0.4300   7
  [ bonds ]
      C14   C15
      C15   N21
      N21   C22
      C22   C23
      C15   O29
      C23   C24
      C24   C25
      C25   C26
      C26   C27
      C27   C22
      C25   O28
      O28  H281
      N21  H211
      C14  H141
      C14  H142
      C14  H143
      C23  H231
      C24  H241
      C26  H261
      C27  H271

[ PRAC ]
; 2-propenoic acid
  [ atoms ]
       C1      CC2 -0.4200   1
      H11      HE2  0.2100   1
      H12      HE2  0.2100   1
       C2     CC1A -0.2500   2
      H21      HE1  0.1500   2
       CG       CC  0.6200   2
      OD1       OC -0.7600   2
      OD2       OC -0.7600   2
  [ bonds ]
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2    CG
       CG   OD1
       CG   OD2

[ PRAL ]
; 1-propenal
  [ atoms ]
       C1      CC2 -0.4200   1
      H11      HE2  0.2100   1
      H12      HE2  0.2100   1
       C2     CC1A -0.0100   1
      H21      HE1  0.1500   1
       CG       CD  0.1900   1
      OD1        O -0.4300   1
        H      HR1  0.1000   1
  [ bonds ]
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2    CG
       CG   OD1
       CG     H
  [ impropers ]
       CG    C2   OD1     H

[ PROL ]
; 3-propenol (1-hydroxy-2-propene)
  [ atoms ]
       C1      CC2 -0.4200   1
      H11      HE2  0.2100   1
      H12      HE2  0.2100   1
       C2     CC1A -0.1500   1
      H21      HE1  0.1500   1
       C3      CT2  0.0500   2
      H31      HA2  0.0900   2
      H32      HA2  0.0900   2
       OR      OH1 -0.6600   2
       HR        H  0.4300   2
  [ bonds ]
       C1    C2
       C2    C3
       C3    OR
       OR    HR
      H11    C1
      H12    C1
      H21    C2
      H31    C3
      H32    C3

[ RTAC ]
; all-trans-retinoic acid, nomenclature from PDB
  [ atoms ]
       C1       CT  0.0000   1
      C16      CT3 -0.2700   1
     H161      HA3  0.0900   1
     H162      HA3  0.0900   1
     H163      HA3  0.0900   1
      C17      CT3 -0.2700   1
     H171      HA3  0.0900   1
     H172      HA3  0.0900   1
     H173      HA3  0.0900   1
       C2      CT2 -0.1800   2
      H21      HA2  0.0900   2
      H22      HA2  0.0900   2
       C3      CT2 -0.1800   2
      H31      HA2  0.0900   2
      H32      HA2  0.0900   2
       C4      CT2 -0.1800   2
      H41      HA2  0.0900   2
      H42      HA2  0.0900   2
       C5     CC1A  0.0000   3
       C6     CC1A  0.0000   3
      C18      CT3 -0.2700   4
     H181      HA3  0.0900   4
     H182      HA3  0.0900   4
     H183      HA3  0.0900   4
       C7     CC1B -0.1500   5
      H71      HE1  0.1500   5
       C8     CC1B -0.1500   5
      H81      HE1  0.1500   5
       C9     CC1A  0.0000   6
      C19      CT3 -0.2700   6
     H191      HA3  0.0900   6
     H192      HA3  0.0900   6
     H193      HA3  0.0900   6
      C10     CC1A -0.1500   6
     H101      HE1  0.1500   6
      C11     CC1B -0.1500   7
     H111      HE1  0.1500   7
      C12     CC1B -0.1500   7
     H121      HE1  0.1500   7
      C13     CC1A  0.0000   8
      C20      CT3 -0.2700   8
     H201      HA3  0.0900   8
     H202      HA3  0.0900   8
     H203      HA3  0.0900   8
      C14     CC1A -0.2500   9
     H141      HE1  0.1500   9
      C15       CC  0.6200   9
      O29       OC -0.7600   9
     O29B       OC -0.7600   9
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C1
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
      C13   C14
      C14   C15
      C15   O29
      C15  O29B
       C1   C16
       C1   C17
       C5   C18
       C9   C19
      C13   C20
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C7   H71
       C8   H81
      C10  H101
      C11  H111
      C12  H121
      C14  H141
      C16  H161
      C16  H162
      C16  H163
      C17  H171
      C17  H172
      C17  H173
      C18  H181
      C18  H182
      C18  H183
      C19  H191
      C19  H192
      C19  H193
      C20  H201
      C20  H202
      C20  H203

[ RTAL ]
; retinal, nomenclature from PDB based on retinol
  [ atoms ]
       C1       CT  0.0000   1
       C2      CT2 -0.1800   1
      H21      HA2  0.0900   1
      H22      HA2  0.0900   1
       C3      CT2 -0.1800   1
      H31      HA2  0.0900   1
      H32      HA2  0.0900   1
       C4      CT2 -0.1800   1
      H41      HA2  0.0900   1
      H42      HA2  0.0900   1
       C5     CC1A  0.0000   1
       C6     CC1A  0.0000   1
       C7     CC1B -0.1500   2
      H71      HE1  0.1500   2
       C8     CC1B -0.1500   2
      H81      HE1  0.1500   2
       C9     CC1A  0.0000   2
      C10     CC1A -0.1500   2
     H101      HE1  0.1500   2
      C11     CC1B -0.1500   3
     H111      HE1  0.1500   3
      C12     CC1B -0.1500   3
     H121      HE1  0.1500   3
      C13     CC1A  0.0000   3
      C14     CC1A -0.0100   4
     H141      HE1  0.1500   4
      C15       CD  0.1900   4
      O15        O -0.4300   4
      H15      HR1  0.1000   4
      C16      CT3 -0.2700   5
     H161      HA3  0.0900   5
     H162      HA3  0.0900   5
     H163      HA3  0.0900   5
      C17      CT3 -0.2700   6
     H171      HA3  0.0900   6
     H172      HA3  0.0900   6
     H173      HA3  0.0900   6
      C18      CT3 -0.2700   7
     H181      HA3  0.0900   7
     H182      HA3  0.0900   7
     H183      HA3  0.0900   7
      C19      CT3 -0.2700   8
     H191      HA3  0.0900   8
     H192      HA3  0.0900   8
     H193      HA3  0.0900   8
      C20      CT3 -0.2700   9
     H201      HA3  0.0900   9
     H202      HA3  0.0900   9
     H203      HA3  0.0900   9
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C1
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
      C13   C14
      C14   C15
      C15   O15
      C15   H15
       C1   C16
       C1   C17
       C5   C18
       C9   C19
      C13   C20
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C7   H71
       C8   H81
      C10  H101
      C11  H111
      C12  H121
      C14  H141
      C16  H161
      C16  H162
      C16  H163
      C17  H171
      C17  H172
      C17  H173
      C18  H181
      C18  H182
      C18  H183
      C19  H191
      C19  H192
      C19  H193
      C20  H201
      C20  H202
      C20  H203

[ RTOL ]
; retinol, nomenclature from PDB
  [ atoms ]
       C1       CT  0.0000   1
       C2      CT2 -0.1800   1
      H21      HA2  0.0900   1
      H22      HA2  0.0900   1
       C3      CT2 -0.1800   2
      H31      HA2  0.0900   2
      H32      HA2  0.0900   2
       C4      CT2 -0.1800   3
      H41      HA2  0.0900   3
      H42      HA2  0.0900   3
       C5     CC1A  0.0000   3
       C6     CC1A  0.0000   3
       C7     CC1B -0.1500   4
      H71      HE1  0.1500   4
       C8     CC1B -0.1500   4
      H81      HE1  0.1500   4
       C9     CC1A  0.0000   5
      C10     CC1A -0.1500   5
     H101      HE1  0.1500   5
      C11     CC1B -0.1500   6
     H111      HE1  0.1500   6
      C12     CC1B -0.1500   7
     H121      HE1  0.1500   7
      C13     CC1A  0.0000   8
      C14     CC1A -0.1500   8
     H141      HE1  0.1500   8
      C15      CT2  0.0500   9
     H151      HA2  0.0900   9
     H152      HA2  0.0900   9
       OR      OH1 -0.6600   9
       HR        H  0.4300   9
      C16      CT3 -0.2700  10
     H161      HA3  0.0900  10
     H162      HA3  0.0900  10
     H163      HA3  0.0900  10
      C17      CT3 -0.2700  11
     H171      HA3  0.0900  11
     H172      HA3  0.0900  11
     H173      HA3  0.0900  11
      C18      CT3 -0.2700  12
     H181      HA3  0.0900  12
     H182      HA3  0.0900  12
     H183      HA3  0.0900  12
      C19      CT3 -0.2700  13
     H191      HA3  0.0900  13
     H192      HA3  0.0900  13
     H193      HA3  0.0900  13
      C20      CT3 -0.2700  14
     H201      HA3  0.0900  14
     H202      HA3  0.0900  14
     H203      HA3  0.0900  14
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C1
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
      C13   C14
      C14   C15
      C15    OR
       C1   C16
       C1   C17
       C5   C18
       C9   C19
      C13   C20
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C7   H71
       C8   H81
      C10  H101
      C11  H111
      C12  H121
      C14  H141
      C15  H151
      C15  H152
       OR    HR
      C16  H161
      C16  H162
      C16  H163
      C17  H171
      C17  H172
      C17  H173
      C18  H181
      C18  H182
      C18  H183
      C19  H191
      C19  H192
      C19  H193
      C20  H201
      C20  H202
      C20  H203

[ SCH1 ]
; Schiff's base model compound 1, deprotonated
  [ atoms ]
       C1      CT3 -0.0500   1
      H11      HA3  0.0900   1
      H12      HA3  0.0900   1
      H13      HA3  0.0900   1
       N2      NS1 -0.6000   1
       C3     CC1B  0.2300   1
      H31      HE1  0.1500   1
       C4      CT3 -0.2700   2
      H41      HA3  0.0900   2
      H42      HA3  0.0900   2
      H43      HA3  0.0900   2
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    N2
       N2    C3
       C3   H31
       C3    C4
       C4   H41
       C4   H42
       C4   H43

[ SCH2 ]
; Schiff's base model compound 2, protonated
  [ atoms ]
       C1      CT3  0.1800   1
      H11      HA3  0.0900   1
      H12      HA3  0.0900   1
      H13      HA3  0.0900   1
       N2      NS2 -0.4000   1
      H21       HC  0.3800   1
       C3     CC1B  0.3700   1
      H31      HR1  0.2000   1
       C4      CT3 -0.2700   2
      H41      HA3  0.0900   2
      H42      HA3  0.0900   2
      H43      HA3  0.0900   2
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    N2
       N2   H21
       N2    C3
       C3   H31
       C3    C4
       C4   H41
       C4   H42
       C4   H43

[ SCH3 ]
; Schiff's base model compound 3, protonated
  [ atoms ]
       C1      CT3  0.1800   1
      H11      HA3  0.0900   1
      H12      HA3  0.0900   1
      H13      HA3  0.0900   1
       N2      NS2 -0.4000   1
      H21       HC  0.3800   1
       C3     CC1B  0.3700   1
      H31      HR1  0.2000   1
       C4     CC1A -0.1500   2
      H41      HE1  0.1500   2
       C5      CC2 -0.4200   2
      H51      HE2  0.2100   2
      H52      HE2  0.2100   2
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    N2
       N2   H21
       N2    C3
       C3   H31
       C3    C4
       C4   H41
       C4    C5
       C5   H51
       C5   H52

[ TMCH ]
; 1,2,6,6-tetramethylcyclohexene
  [ atoms ]
       C1       CT  0.0000   1
       C2      CT2 -0.1800   1
      H21      HA2  0.0900   1
      H22      HA2  0.0900   1
       C3      CT2 -0.1800   1
      H31      HA2  0.0900   1
      H32      HA2  0.0900   1
       C4      CT2 -0.1800   1
      H41      HA2  0.0900   1
      H42      HA2  0.0900   1
       C5     CC1A  0.0000   1
       C6     CC1A  0.0000   1
       C7      CT3 -0.2700   2
      H71      HA3  0.0900   2
      H72      HA3  0.0900   2
      H73      HA3  0.0900   2
      C16      CT3 -0.2700   3
     H161      HA3  0.0900   3
     H162      HA3  0.0900   3
     H163      HA3  0.0900   3
      C17      CT3 -0.2700   4
     H171      HA3  0.0900   4
     H172      HA3  0.0900   4
     H173      HA3  0.0900   4
      C18      CT3 -0.2700   5
     H181      HA3  0.0900   5
     H182      HA3  0.0900   5
     H183      HA3  0.0900   5
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C1
       C6    C7
       C1   C16
       C1   C17
       C5   C18
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
      C16  H161
      C16  H162
      C16  H163
      C17  H171
      C17  H172
      C17  H173
       C7   H71
       C7   H72
       C7   H73
      C18  H181
      C18  H182
      C18  H183

; residue topologies from file toppar_c36_jul22/top_all36_prot.rtf

[ ACE ]
; acetylated N-terminus
  [ atoms ]
      CH3      CT3 -0.2700   1
     HH31      HA3  0.0900   1
     HH32      HA3  0.0900   1
     HH33      HA3  0.0900   1
        C        C  0.5100   2
        O        O -0.5100   2
  [ bonds ]
        C   CH3
        C    +N
      CH3  HH31
      CH3  HH32
      CH3  HH33
        O     C
  [ impropers ]
        C   CH3    +N     O
       +N     C   +CA   +HN

[ ALA ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT3 -0.2700   2
      HB1      HA3  0.0900   2
      HB2      HA3  0.0900   2
      HB3      HA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CB   HB3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ALAD ]
; Alanine dipeptide
  [ atoms ]
       CL      CT3 -0.2700   1
      HL1      HA3  0.0900   1
      HL2      HA3  0.0900   1
      HL3      HA3  0.0900   1
      CLP        C  0.5100   2
       OL        O -0.5100   2
       NL      NH1 -0.4700   3
       HL        H  0.3100   3
       CA      CT1  0.0700   3
       HA      HB1  0.0900   3
       CB      CT3 -0.2700   4
      HB1      HA3  0.0900   4
      HB2      HA3  0.0900   4
      HB3      HA3  0.0900   4
      CRP        C  0.5100   5
       OR        O -0.5100   5
       NR      NH1 -0.4700   6
       HR        H  0.3100   6
       CR      CT3 -0.1100   6
      HR1      HA3  0.0900   6
      HR2      HA3  0.0900   6
      HR3      HA3  0.0900   6
  [ bonds ]
       CL   CLP
      CLP    NL
       NL    CA
       CA   CRP
      CRP    NR
       NR    CR
      CLP    OL
      CRP    OR
       NL    HL
       NR    HR
       CA    HA
       CA    CB
       CL   HL1
       CL   HL2
       CL   HL3
       CB   HB1
       CB   HB2
       CB   HB3
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL    NL    OL
       NL   CLP    CA    HL
      CRP    CA    NR    OR
       NR   CRP    CR    HR
  [ cmap ]
      CLP    NL    CA   CRP    NR

[ ARG ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2  0.2000   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       NE      NC2 -0.7000   4
       HE       HC  0.4400   4
       CZ        C  0.6400   4
      NH1      NC2 -0.8000   4
     HH11       HC  0.4600   4
     HH12       HC  0.4600   4
      NH2      NC2 -0.8000   4
     HH21       HC  0.4600   4
     HH22       HC  0.4600   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       NE    CD
       CZ    NE
      NH2    CZ
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       NE    HE
      NH1  HH11
      NH1  HH12
      NH2  HH21
      NH2  HH22
        O     C
       CZ   NH1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CZ   NH1   NH2    NE
      NH1  HH11  HH12    CZ
      NH2  HH21  HH22    CZ
  [ cmap ]
       -C     N    CA     C    +N

[ ARGN ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1100   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       NE     NRN1 -0.5400   4
       HE     HRM1  0.3600   4
       CZ     CRN1  0.5900   4
      NH1     NRC4 -0.9100   4
     HH11     HRP2  0.3700   4
      NH2     NRN2 -0.6000   4
     HH21     HRM2  0.3300   4
     HH22     HRM2  0.3300   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       NE    CD
       CZ    NE
      NH2    CZ
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       NE    HE
      NH1  HH11
      NH2  HH21
      NH2  HH22
        O     C
       CZ   NH1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CZ   NH1   NH2    NE
      NH2  HH21  HH22    CZ
       NE    CD    CZ    HE
      NH2  HH21  HH22    CZ
  [ cmap ]
       -C     N    CA     C    +N

[ ARGN1 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2  0.0600   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       NE     NRC4 -0.8600   4
       CZ     CRN1  0.6600   4
      NH1     NRN2 -0.6000   4
     HH11     HRM2  0.2900   4
     HH12     HRM2  0.2900   4
      NH2     NRN2 -0.6000   4
     HH21     HRM2  0.2900   4
     HH22     HRM2  0.2900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       NE    CD
       CZ    NE
      NH2    CZ
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
      NH1  HH11
      NH1  HH12
      NH2  HH21
      NH2  HH22
        O     C
       CZ   NH1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CZ   NH1   NH2    NE
      NH1  HH11  HH12    CZ
      NH2  HH21  HH22    CZ
      NH1  HH11  HH12    CZ
      NH2  HH21  HH22    CZ
  [ cmap ]
       -C     N    CA     C    +N

[ ARGN2 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1100   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       NE     NRN1 -0.5400   4
       HE     HRM1  0.3600   4
       CZ     CRN1  0.5900   4
      NH1     NRC4 -0.9100   4
     HH11     HRP2  0.3700   4
      NH2     NRN2 -0.6000   4
     HH21     HRM2  0.3300   4
     HH22     HRM2  0.3300   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       NE    CD
       CZ    NE
      NH2    CZ
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       NE    HE
      NH1  HH11
      NH2  HH21
      NH2  HH22
        O     C
       CZ   NH1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CZ   NH1   NH2    NE
      NH2  HH21  HH22    CZ
       NE    CD    CZ    HE
      NH2  HH21  HH22    CZ
  [ cmap ]
       -C     N    CA     C    +N

[ ARGN3 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1100   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       NE     NRN1 -0.5400   4
       HE     HRM1  0.4400   4
       CZ     CRN1  0.5900   4
      NH1     NRC4 -0.9500   4
     HH12     HRP2  0.3300   4
      NH2     NRN2 -0.6000   4
     HH21     HRM2  0.3300   4
     HH22     HRM2  0.3300   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       NE    CD
       CZ    NE
      NH2    CZ
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       NE    HE
      NH1  HH12
      NH2  HH21
      NH2  HH22
        O     C
       CZ   NH1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CZ   NH1   NH2    NE
      NH2  HH21  HH22    CZ
      NH2  HH21  HH22    CZ
  [ cmap ]
       -C     N    CA     C    +N

[ ASN ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CC  0.5500   3
      OD1        O -0.5500   3
      ND2      NH2 -0.6200   4
     HD21        H  0.3200   4
     HD22        H  0.3000   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
       CB    CA
       CG    CB
      ND2    CG
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      ND2  HD21
      ND2  HD22
        C     O
       CG   OD1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CG   ND2    CB   OD1
       CG    CB   ND2   OD1
      ND2    CG  HD21  HD22
      ND2    CG  HD22  HD21
  [ cmap ]
       -C     N    CA     C    +N

[ ASP ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB     CT2A -0.2800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CC  0.6200   2
      OD1       OC -0.7600   2
      OD2       OC -0.7600   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       CG    CB
      OD2    CG
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
        O     C
       CG   OD1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CG    CB   OD2   OD1
  [ cmap ]
       -C     N    CA     C    +N

[ ASPP ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.2100   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CD  0.7500   2
      OD1       OB -0.5500   2
      OD2      OH1 -0.6100   2
      HD2        H  0.4400   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       CG    CB
      OD2    CG
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
        O     C
       CG   OD1
      OD2   HD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CG    CB   OD2   OD1
  [ cmap ]
       -C     N    CA     C    +N

[ CYM ]
; Anionic Cysteine
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB       CS -0.3800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       SG       SS -0.8000   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       SG    CB
        N    HN
        N    CA
        O     C
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CYN ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB       CS -0.3800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       SG       SS -0.8000   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       SG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CYS ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1100   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       SG        S -0.2300   2
      HG1       HS  0.1600   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       SG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       SG   HG1
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ CYS2 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1000   2
       SG       SM -0.0800   2
      HB1      HA2  0.0900   3
      HB2      HA2  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       SG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ GLN ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD       CC  0.5500   4
      OE1        O -0.5500   4
      NE2      NH2 -0.6200   5
     HE21        H  0.3200   5
     HE22        H  0.3000   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
      NE2    CD
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
      NE2  HE21
      NE2  HE22
        O     C
       CD   OE1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CD   NE2    CG   OE1
       CD    CG   NE2   OE1
      NE2    CD  HE21  HE22
      NE2    CD  HE22  HE21
  [ cmap ]
       -C     N    CA     C    +N

[ GLU ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB     CT2A -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.2800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD       CC  0.6200   3
      OE1       OC -0.7600   3
      OE2       OC -0.7600   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
      OE2    CD
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
        O     C
       CD   OE1
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CD    CG   OE2   OE1
  [ cmap ]
       -C     N    CA     C    +N

[ GLUP ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB     CT2A -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.2100   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD       CD  0.7500   3
      OE1       OB -0.5500   3
      OE2      OH1 -0.6100   3
      HE2        H  0.4400   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
      OE2    CD
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
        O     C
       CD   OE1
      OE2   HE2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       CD    CG   OE2   OE1
  [ cmap ]
       -C     N    CA     C    +N

[ GLY ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT2 -0.0200   1
      HA1      HB2  0.0900   1
      HA2      HB2  0.0900   1
        C        C  0.5100   2
        O        O -0.5100   2
  [ bonds ]
        N    HN
        N    CA
        C    CA
        C    +N
       CA   HA1
       CA   HA2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HSD ]
; neutral HIS, proton on ND1
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.0900   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
      ND1      NR1 -0.3600   2
      HD1        H  0.3200   2
       CG     CPH1 -0.0500   2
      CE1     CPH2  0.2500   3
      HE1      HR1  0.1300   3
      NE2      NR2 -0.7000   3
      CD2     CPH1  0.2200   3
      HD2      HR3  0.1000   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
      ND1    CG
      CE1   ND1
      NE2   CD2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      ND1   HD1
      CD2   HD2
      CE1   HE1
        O     C
       CG   CD2
      CE1   NE2
  [ impropers ]
      ND1    CG   CE1   HD1
      CD2    CG   NE2   HD2
      CE1   ND1   NE2   HE1
      ND1   CE1    CG   HD1
      CD2   NE2    CG   HD2
      CE1   NE2   ND1   HE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HSE ]
; neutral His, proton on NE2
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.0800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
      ND1      NR2 -0.7000   2
       CG     CPH1  0.2200   2
      CE1     CPH2  0.2500   2
      HE1      HR1  0.1300   2
      NE2      NR1 -0.3600   3
      HE2        H  0.3200   3
      CD2     CPH1 -0.0500   3
      HD2      HR3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
      ND1    CG
      NE2   CD2
        N    HN
        N    CA
        C    CA
        C    +N
      NE2   CE1
       CA    HA
       CB   HB1
       CB   HB2
      NE2   HE2
      CD2   HD2
      CE1   HE1
        O     C
      CD2    CG
      CE1   ND1
  [ impropers ]
      NE2   CD2   CE1   HE2
      CD2    CG   NE2   HD2
      CE1   ND1   NE2   HE1
      NE2   CE1   CD2   HE2
      CD2   NE2    CG   HD2
      CE1   NE2   ND1   HE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HSP ]
; Protonated His
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB     CT2A -0.0500   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
      CD2     CPH1  0.1900   2
      HD2      HR1  0.1300   2
       CG     CPH1  0.1900   2
      NE2      NR3 -0.5100   3
      HE2        H  0.4400   3
      ND1      NR3 -0.5100   3
      HD1        H  0.4400   3
      CE1     CPH2  0.3200   3
      HE1      HR2  0.1800   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
      ND1    CG
      CE1   ND1
      NE2   CD2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      ND1   HD1
      NE2   HE2
      CD2   HD2
      CE1   HE1
        O     C
      CD2    CG
      NE2   CE1
  [ impropers ]
      ND1    CG   CE1   HD1
      ND1   CE1    CG   HD1
      NE2   CD2   CE1   HE2
      NE2   CE1   CD2   HE2
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ HSPM ]
; Protonated His
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB     CT2A -0.0500   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
      CD2     CPH1  0.1900   2
      HD2      HR1  0.1300   2
       CG     CPH1  0.1900   2
      NE2      NR3 -0.5000   2
      ND1      NR3 -0.5100   2
      HD1        H  0.4400   2
      CE1     CPH2  0.3200   2
      HE1      HR2  0.1800   2
       CZ      CT3  0.1600   2
      HZ1      HA3  0.0900   2
      HZ2      HA3  0.0900   2
      HZ3      HA3  0.0900   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       CG    CB
      ND1    CG
      CE1   ND1
      NE2   CD2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      ND1   HD1
      CD2   HD2
      CE1   HE1
        O     C
      CD2    CG
      NE2   CE1
      NE2    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3
  [ impropers ]
      ND1    CG   CE1   HD1
      ND1   CE1    CG   HD1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ ILE ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT1 -0.0900   2
       HB      HA1  0.0900   2
      CG2      CT3 -0.2700   3
     HG21      HA3  0.0900   3
     HG22      HA3  0.0900   3
     HG23      HA3  0.0900   3
      CG1      CT2 -0.1800   4
     HG11      HA2  0.0900   4
     HG12      HA2  0.0900   4
       CD      CT3 -0.2700   5
      HD1      HA3  0.0900   5
      HD2      HA3  0.0900   5
      HD3      HA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
      CG1    CB
      CG2    CB
       CD   CG1
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB    HB
      CG1  HG11
      CG1  HG12
      CG2  HG21
      CG2  HG22
      CG2  HG23
       CD   HD1
       CD   HD2
       CD   HD3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ KAC ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1800   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       CE      CT2 -0.0200   5
      HE1      HA2  0.0900   5
      HE2      HA2  0.0900   5
       NZ      NH1 -0.4700   5
      HZ1        H  0.3100   5
        C        C  0.5100   6
        O        O -0.5100   6
       CH        C  0.5100   7
       OH        O -0.5100   7
      CH3      CT3 -0.2700   8
     HH31      HA3  0.0900   8
     HH32      HA3  0.0900   8
     HH33      HA3  0.0900   8
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       CE    CD
       NZ    CE
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       CE   HE1
       CE   HE2
        O     C
       NZ   HZ1
       NZ    CH
       CH    OH
       CH   CH3
      CH3  HH31
      CH3  HH32
      CH3  HH33
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
       NZ    CH    CE   HZ1
       CH   CH3    NZ    OH
  [ cmap ]
       -C     N    CA     C    +N

[ LEU ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT1 -0.0900   3
       HG      HA1  0.0900   3
      CD1      CT3 -0.2700   4
     HD11      HA3  0.0900   4
     HD12      HA3  0.0900   4
     HD13      HA3  0.0900   4
      CD2      CT3 -0.2700   5
     HD21      HA3  0.0900   5
     HD22      HA3  0.0900   5
     HD23      HA3  0.0900   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
       CG    CB
      CD1    CG
      CD2    CG
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG    HG
      CD1  HD11
      CD1  HD12
      CD1  HD13
      CD2  HD21
      CD2  HD22
      CD2  HD23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LSN ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1800   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       CE      CT2  0.1300   5
      HE1      HA2  0.0750   5
      HE2      HA2  0.0750   5
       NZ      NH2 -0.9600   5
      HZ1       HC  0.3400   5
      HZ2       HC  0.3400   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       CE    CD
       NZ    CE
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       CE   HE1
       CE   HE2
        O     C
       NZ   HZ1
       NZ   HZ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ LYS ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1800   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       CE      CT2  0.2100   5
      HE1      HA2  0.0500   5
      HE2      HA2  0.0500   5
       NZ      NH3 -0.3000   5
      HZ1       HC  0.3300   5
      HZ2       HC  0.3300   5
      HZ3       HC  0.3300   5
        C        C  0.5100   6
        O        O -0.5100   6
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       CE    CD
       NZ    CE
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       CE   HE1
       CE   HE2
        O     C
       NZ   HZ1
       NZ   HZ2
       NZ   HZ3
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MET ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1400   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       SD        S -0.0900   3
       CE      CT3 -0.2200   3
      HE1      HA3  0.0900   3
      HE2      HA3  0.0900   3
      HE3      HA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
       SD    CG
       CE    SD
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CE   HE1
       CE   HE2
       CE   HE3
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MHSD ]
; neutral HIS, proton on ND1
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.0800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
      ND1      NR2 -0.7000   2
       CG     CPH1  0.2200   2
      CE1     CPH2  0.2500   2
      HE1      HR1  0.1300   2
      NE2      NR1  0.0200   3
      CD2     CPH1 -0.1500   3
      HD2      HR3  0.0900   3
       CZ      CT3 -0.2300   3
      HZ1      HA3  0.0900   3
      HZ2      HA3  0.0900   3
      HZ3      HA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
      ND1    CG
      CE1   ND1
      NE2   CD2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD2   HD2
      CE1   HE1
        O     C
       CG   CD2
      CE1   NE2
      NE2    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3
  [ impropers ]
      CD2    CG   NE2   HD2
      CE1   ND1   NE2   HE1
      CD2   NE2    CG   HD2
      CE1   NE2   ND1   HE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ MHSE ]
; neutral His, proton on NE2
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.0800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
      ND1      NR2 -0.7000   2
       CG     CPH1  0.2200   2
      CE1     CPH2  0.2500   2
      HE1      HR1  0.1300   2
      NE2      NR1  0.0200   3
      CD2     CPH1 -0.1500   3
      HD2      HR3  0.0900   3
       CZ      CT3 -0.2300   3
      HZ1      HA3  0.0900   3
      HZ2      HA3  0.0900   3
      HZ3      HA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
      ND1    CG
      NE2   CD2
        N    HN
        N    CA
        C    CA
        C    +N
      NE2   CE1
       CA    HA
       CB   HB1
       CB   HB2
      CD2   HD2
      CE1   HE1
        O     C
      CD2    CG
      CE1   ND1
      NE2    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3
  [ impropers ]
      CD2    CG   NE2   HD2
      CE1   ND1   NE2   HE1
      CD2   NE2    CG   HD2
      CE1   NE2   ND1   HE1
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ NME ]
; N-Methylamide C-terminus
  [ atoms ]
        N      NH1 -0.4700   2
       HN        H  0.3100   2
      CH3      CT3 -0.1100   2
     HH31      HA3  0.0900   2
     HH32      HA3  0.0900   2
     HH33      HA3  0.0900   2
  [ bonds ]
       -C     N
        N    HN
        N   CH3
      CH3  HH31
      CH3  HH32
      CH3  HH33
  [ impropers ]
        N    -C   CH3    HN
       -C   CH3     N    -O

[ PHE ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.1150   5
      HE1       HP  0.1150   5
       CZ       CA -0.1150   6
       HZ       HP  0.1150   6
      CD2       CA -0.1150   7
      HD2       HP  0.1150   7
      CE2       CA -0.1150   8
      HE2       HP  0.1150   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
        O     C
      CD1    CG
       CZ   CE1
      CE2   CD2
      CE2   HE2
       CZ    HZ
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ PRO ]
; 
  [ atoms ]
        N        N -0.2900   1
       CD      CP3  0.0000   1
      HD1      HA2  0.0900   1
      HD2      HA2  0.0900   1
       CA      CP1  0.0200   1
       HA      HB1  0.0900   1
       CB      CP2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CP2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
        C    CA
        C    +N
        N    CA
       CA    CB
       CB    CG
       CG    CD
        N    CD
       HA    CA
      HG1    CG
      HG2    CG
      HD1    CD
      HD2    CD
      HB1    CB
      HB2    CB
        O     C
  [ impropers ]
        N    -C    CA    CD
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SER ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2  0.0500   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       OG      OH1 -0.6600   2
      HG1        H  0.4300   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       OG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       OG   HG1
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SERD ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.3000   2
      HB1      HA2  0.1100   2
      HB2      HA2  0.1100   2
       OG       OC -0.9200   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       OG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SP1 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.0800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       OG      ON2 -0.6200   2
        P        P  1.5000   2
      O1P      ON3 -0.8200   2
      O2P      ON3 -0.8200   2
       OT      ON4 -0.6800   2
       HT      HN4  0.3400   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       OG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
        O     C
       OG     P
        P    OT
       OT    HT
        P   O1P
        P   O2P
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ SP2 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       OG      ON2 -0.4000   2
        P        P  1.1000   2
      O1P      ON3 -0.9000   2
      O2P      ON3 -0.9000   2
       OT      ON3 -0.9000   2
        C        C  0.5100   3
        O        O -0.5100   3
  [ bonds ]
       CB    CA
       OG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
        O     C
       OG     P
        P    OT
        P   O1P
        P   O2P
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TDF1 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.2100   5
      HE1       HP  0.2400   5
       CZ       CA -0.4000   5
      CE2       CA -0.2100   5
      HE2       HP  0.2400   5
       CH      CF2  0.2100   5
      FH1       F2 -0.1700   5
      FH2       F2 -0.1700   5
       P1        P  1.4300   5
       O2      ON4 -0.7300   5
       H2      HN4  0.3700   5
       O3      ON3 -0.8000   5
       O4      ON3 -0.8000   5
      CD2       CA -0.1150   6
      HD2       HP  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
        O     C
      CD1    CG
      CE1    CZ
      CE2   CD2
       CZ    CH
       CH    P1
       P1    O2
       P1    O3
       P1    O4
       CH   FH1
       CH   FH2
       O2    H2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TDF2 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.2400   5
      HE1       HP  0.2600   5
       CZ       CA -0.3600   5
      CE2       CA -0.2400   5
      HE2       HP  0.2600   5
       CH      CF2  0.2400   5
      FH1       F2 -0.2800   5
      FH2       F2 -0.2800   5
       P1        P  2.0000   5
       O2      ON3 -1.1200   5
       O3      ON3 -1.1200   5
       O4      ON3 -1.1200   5
      CD2       CA -0.1150   6
      HD2       HP  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
        O     C
      CD1    CG
      CE1    CZ
      CE2   CD2
       CZ    CH
       CH    P1
       P1    O2
       P1    O3
       P1    O4
       CH   FH1
       CH   FH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ THP1 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT1  0.0100   2
       HB      HA1  0.0900   2
      OG1      ON2 -0.6200   2
        P        P  1.5000   2
      O1P      ON3 -0.8200   2
      O2P      ON3 -0.8200   2
       OT      ON4 -0.6800   2
       HT      HN4  0.3400   2
      CG2      CT3 -0.2700   3
     HG21      HA3  0.0900   3
     HG22      HA3  0.0900   3
     HG23      HA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
      OG1    CB
      CG2    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB    HB
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
      OG1     P
        P    OT
       OT    HT
        P   O1P
        P   O2P
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ THP2 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT1 -0.0900   2
       HB      HA1  0.0900   2
      OG1      ON2 -0.4000   2
        P        P  1.1000   2
      O1P      ON3 -0.9000   2
      O2P      ON3 -0.9000   2
       OT      ON3 -0.9000   2
      CG2      CT3 -0.2700   3
     HG21      HA3  0.0900   3
     HG22      HA3  0.0900   3
     HG23      HA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
      OG1    CB
      CG2    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB    HB
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
      OG1     P
        P    OT
        P   O1P
        P   O2P
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ THR ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT1  0.1400   2
       HB      HA1  0.0900   2
      OG1      OH1 -0.6600   2
      HG1        H  0.4300   2
      CG2      CT3 -0.2700   3
     HG21      HA3  0.0900   3
     HG22      HA3  0.0900   3
     HG23      HA3  0.0900   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
      OG1    CB
      CG2    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB    HB
      OG1   HG1
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TMP1 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.2100   5
      HE1       HP  0.2400   5
       CZ       CA -0.4400   5
      CE2       CA -0.2100   5
      HE2       HP  0.2400   5
       CH      CT2 -0.1800   5
      HH1      HA2  0.0900   5
      HH2      HA2  0.0900   5
       P1        P  1.5300   5
       O2      ON4 -0.8000   5
       H2      HN4  0.3700   5
       O3      ON3 -0.8600   5
       O4      ON3 -0.8600   5
      CD2       CA -0.1150   6
      HD2       HP  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
        O     C
      CD1    CG
      CE1    CZ
      CE2   CD2
       CZ    CH
       CH    P1
       P1    O2
       P1    O3
       P1    O4
       CH   HH1
       CH   HH2
       O2    H2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TMP2 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.2400   5
      HE1       HP  0.2600   5
       CZ       CA -0.4500   5
      CE2       CA -0.2400   5
      HE2       HP  0.2600   5
       CH      CT2 -0.2800   5
      HH1      HA2  0.0900   5
      HH2      HA2  0.0900   5
       P1        P  1.9000   5
       O2      ON3 -1.1300   5
       O3      ON3 -1.1300   5
       O4      ON3 -1.1300   5
      CD2       CA -0.1150   6
      HD2       HP  0.1150   6
        C        C  0.5100   7
        O        O -0.5100   7
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
        O     C
      CD1    CG
      CE1    CZ
      CE2   CD2
       CZ    CH
       CH    P1
       P1    O2
       P1    O3
       P1    O4
       CH   HH1
       CH   HH2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TP1 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.2100   5
      HE1       HP  0.2100   5
       CZ       CA -0.1600   6
       OH     ON2B -0.3600   6
       P1        P  1.4000   6
       O2      ON4 -0.7600   6
       H2      HN4  0.4000   6
       O3      ON3 -0.7600   6
       O4      ON3 -0.7600   6
      CD2       CA -0.1150   7
      HD2       HP  0.1150   7
      CE2       CA -0.2100   8
      HE2       HP  0.2100   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
       OH    CZ
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
        O     C
      CD1    CG
      CE1    CZ
      CE2   CD2
       P1    OH
       P1    O2
       P1    O3
       P1    O4
       O2    H2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TP1A ]
; 
  [ atoms ]
       CG       CA -0.1150   1
       HG       HP  0.1150   1
      CD1       CA -0.1150   2
      HD1       HP  0.1150   2
      CE1       CA -0.2100   3
      HE1       HP  0.2100   3
       CZ       CA -0.1600   4
       OH     ON2B -0.3600   4
       P1        P  1.4000   4
       O2      ON4 -0.7600   4
       H2      HN4  0.4000   4
       O3      ON3 -0.7600   4
       O4      ON3 -0.7600   4
      CD2       CA -0.1150   5
      HD2       HP  0.1150   5
      CE2       CA -0.2100   6
      HE2       HP  0.2100   6
  [ bonds ]
      CD2    CG
      CE1   CD1
       CZ   CE2
       OH    CZ
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1    CG
      CE1    CZ
      CE2   CD2
       P1    OH
       P1    O2
       P1    O3
       P1    O4
       O2    H2
       CG    HG

[ TP2 ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.2100   5
      HE1       HP  0.2100   5
       CZ       CA -0.2800   6
       OH     ON2B -0.2800   6
       P1        P  1.4400   6
       O2      ON3 -0.9600   6
       O3      ON3 -0.9600   6
       O4      ON3 -0.9600   6
      CD2       CA -0.1150   7
      HD2       HP  0.1150   7
      CE2       CA -0.2100   8
      HE2       HP  0.2100   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
       OH    CZ
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
        O     C
      CD1    CG
      CE1    CZ
      CE2   CD2
       P1    OH
       P1    O2
       P1    O3
       P1    O4
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TP2A ]
; 
  [ atoms ]
       CG       CA -0.1150   1
       HG       HP  0.1150   1
      CD1       CA -0.1150   2
      HD1       HP  0.1150   2
      CE1       CA -0.2100   3
      HE1       HP  0.2100   3
       CZ       CA -0.2800   4
       OH     ON2B -0.2800   4
       P1        P  1.4400   4
       O2      ON3 -0.9600   4
       O3      ON3 -0.9600   4
       O4      ON3 -0.9600   4
      CD2       CA -0.1150   5
      HD2       HP  0.1150   5
      CE2       CA -0.2100   6
      HE2       HP  0.2100   6
  [ bonds ]
      CD2    CG
      CE1   CD1
       CZ   CE2
       OH    CZ
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1    CG
      CE1    CZ
      CE2   CD2
       P1    OH
       P1    O2
       P1    O3
       P1    O4
       CG    HG

[ TRP ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CY -0.0300   3
      CD1       CA -0.1500   3
      HD1       HP  0.2200   3
      NE1       NY -0.5100   3
      HE1        H  0.3700   3
      CE2      CPT  0.2400   3
      CD2      CPT  0.1100   3
      CE3      CAI -0.2500   3
      HE3       HP  0.1700   3
      CZ3       CA -0.2000   3
      HZ3       HP  0.1400   3
      CZ2      CAI -0.2700   3
      HZ2       HP  0.1600   3
      CH2       CA -0.1400   3
      HH2       HP  0.1400   3
        C        C  0.5100   4
        O        O -0.5100   4
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      NE1   CD1
      CZ2   CE2
        N    HN
        N    CA
        C    CA
        C    +N
      CZ3   CH2
      CD2   CE3
      NE1   CE2
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      NE1   HE1
      CE3   HE3
      CZ2   HZ2
      CZ3   HZ3
      CH2   HH2
        O     C
      CD1    CG
      CE2   CD2
      CZ3   CE3
      CH2   CZ2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ TYR ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG       CA  0.0000   3
      CD1       CA -0.1150   4
      HD1       HP  0.1150   4
      CE1       CA -0.1150   5
      HE1       HP  0.1150   5
       CZ       CA  0.1100   6
       OH      OH1 -0.5400   6
       HH        H  0.4300   6
      CD2       CA -0.1150   7
      HD2       HP  0.1150   7
      CE2       CA -0.1150   8
      HE2       HP  0.1150   8
        C        C  0.5100   9
        O        O -0.5100   9
  [ bonds ]
       CB    CA
       CG    CB
      CD2    CG
      CE1   CD1
       CZ   CE2
       OH    CZ
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       OH    HH
        O     C
      CD1    CG
      CE1    CZ
      CE2   CD2
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

[ VAL ]
; 
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT1 -0.0900   2
       HB      HA1  0.0900   2
      CG1      CT3 -0.2700   3
     HG11      HA3  0.0900   3
     HG12      HA3  0.0900   3
     HG13      HA3  0.0900   3
      CG2      CT3 -0.2700   4
     HG21      HA3  0.0900   4
     HG22      HA3  0.0900   4
     HG23      HA3  0.0900   4
        C        C  0.5100   5
        O        O -0.5100   5
  [ bonds ]
       CB    CA
      CG1    CB
      CG2    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB    HB
      CG1  HG11
      CG1  HG12
      CG1  HG13
      CG2  HG21
      CG2  HG22
      CG2  HG23
        O     C
  [ impropers ]
        N    -C    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N
; CHARMM-port for GROMACS
; created with charmm2gmx version 0.7.dev35+g8845a0f on 2022-11-10 13:38:52.993492
; Code: https://gitlab.com/awacha/charmm2gmx
; Documentation: https://awacha.gitlab.com/charmm2gmx
; Charmm2GMX written by András Wacha, based on the original port by 
; E. Prabhu Raman, Justin A. Lemkul, Robert Best and Alexander D. MacKerell, Jr.
; Residue topology information from the CHARMM force field

; Col 1: Type of bond 
; Col 2: Type of angles 
; Col 3: Type of proper dihedrals 
; Col 4: Type of improper dihedrals 
; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. 
; Col 6: Number of excluded neighbors for nonbonded interactions 
; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 
; Col 8: Remove propers over the same bond as an improper if it is 1 
; bonds  angles  dihedrals  impropers  all_dihedrals  nrexcl  HH14  RemoveDih 
    1       5        9          2            1           3      1       0

; residue topologies from file toppar_c36_jul22/stream/carb/toppar_all36_carb_glycolipid.str

[ A2UDM ]
; omega-Undecyl-alpha-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CEL1 -0.1500  20
     H101     HEL1  0.1500  20
      C11     CEL2 -0.4200  21
     H111     HEL2  0.2100  21
     H112     HEL2  0.2100  21
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C11  H111
      C11  H112

[ ABAC ]
; 2,4-diacetamido-2,4,6-trideoxyglucose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.0700   6
       H4     HCA1  0.0900   6
       N4    NC2D1 -0.4700   6
      HN4     HCP1  0.3100   6
      CN4    CC2O1  0.5100   7
      ON4    OC2D1 -0.5100   7
      CT4    CC331 -0.2700   8
     HT41     HCA3  0.0900   8
     HT42     HCA3  0.0900   8
     HT43     HCA3  0.0900   8
       C6    CC331 -0.2700   9
      H61     HCA3  0.0900   9
      H62     HCA3  0.0900   9
      H63     HCA3  0.0900   9
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    N4
       N4   HN4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6   H63
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
       N4   CN4
      CN4   ON4
      CN4   CT4
      CT4  HT41
      CT4  HT42
      CT4  HT43
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN
      CN4   CT4    N4   ON4
       N4   CN4    C4   HN4

[ ACY3G ]
; 3-Cyclohexyl-1-Propyl-alpha-D-glucoside
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2  0.0000   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
      C1A   CC311C -0.0900   9
      H1A     HCA1  0.0900   9
      C2A   CC321C -0.1800  10
      H2A     HCA2  0.0900  10
      H2B     HCA2  0.0900  10
      C3A   CC321C -0.1800  11
      H3A     HCA2  0.0900  11
      H3B     HCA2  0.0900  11
      C4A   CC321C -0.1800  12
      H4A     HCA2  0.0900  12
      H4B     HCA2  0.0900  12
      C5A   CC321C -0.1800  13
      H5A     HCA2  0.0900  13
      H5B     HCA2  0.0900  13
      C6A   CC321C -0.1800  14
      H6A     HCA2  0.0900  14
      H6B     HCA2  0.0900  14
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2O1    C1
       C1    C2
       C2    C3
       C3   C1A
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
      C1A   H1A
      C1A   C2A
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ ACY3M ]
; 3-Cyclohexyl-1-Propyl-alpha-D-Maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
      C1A   CC311C -0.0900  14
      H1A     HCA1  0.0900  14
      C2A   CC321C -0.1800  15
      H2A     HCA2  0.0900  15
      H2B     HCA2  0.0900  15
      C3A   CC321C -0.1800  16
      H3A     HCA2  0.0900  16
      H3B     HCA2  0.0900  16
      C4A   CC321C -0.1800  17
      H4A     HCA2  0.0900  17
      H4B     HCA2  0.0900  17
      C5A   CC321C -0.1800  18
      H5A     HCA2  0.0900  18
      H5B     HCA2  0.0900  18
      C6A   CC321C -0.1800  19
      H6A     HCA2  0.0900  19
      H6B     HCA2  0.0900  19
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
      C1A   H1A
      C1A   C2A
      C1A    C3
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ ACY4M ]
; 3-Cyclohexyl-1-Butyl-alpha-D-Maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
      C1A   CC311C -0.0900  15
      H1A     HCA1  0.0900  15
      C2A   CC321C -0.1800  16
      H2A     HCA2  0.0900  16
      H2B     HCA2  0.0900  16
      C3A   CC321C -0.1800  17
      H3A     HCA2  0.0900  17
      H3B     HCA2  0.0900  17
      C4A   CC321C -0.1800  18
      H4A     HCA2  0.0900  18
      H4B     HCA2  0.0900  18
      C5A   CC321C -0.1800  19
      H5A     HCA2  0.0900  19
      H5B     HCA2  0.0900  19
      C6A   CC321C -0.1800  20
      H6A     HCA2  0.0900  20
      H6B     HCA2  0.0900  20
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
      C1A   H1A
      C1A   C2A
      C1A    C4
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ ACY5M ]
; 3-Cyclohexyl-1-Pentyl-alpha-D-Maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
      C1A   CC311C -0.0900  16
      H1A     HCA1  0.0900  16
      C2A   CC321C -0.1800  17
      H2A     HCA2  0.0900  17
      H2B     HCA2  0.0900  17
      C3A   CC321C -0.1800  18
      H3A     HCA2  0.0900  18
      H3B     HCA2  0.0900  18
      C4A   CC321C -0.1800  19
      H4A     HCA2  0.0900  19
      H4B     HCA2  0.0900  19
      C5A   CC321C -0.1800  20
      H5A     HCA2  0.0900  20
      H5B     HCA2  0.0900  20
      C6A   CC321C -0.1800  21
      H6A     HCA2  0.0900  21
      H6B     HCA2  0.0900  21
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
      C1A   H1A
      C1A   C2A
      C1A    C5
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ ACY6M ]
; 3-Cyclohexyl-1-Hexyl-alpha-D-Maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
      C1A   CC311C -0.0900  17
      H1A     HCA1  0.0900  17
      C2A   CC321C -0.1800  18
      H2A     HCA2  0.0900  18
      H2B     HCA2  0.0900  18
      C3A   CC321C -0.1800  19
      H3A     HCA2  0.0900  19
      H3B     HCA2  0.0900  19
      C4A   CC321C -0.1800  20
      H4A     HCA2  0.0900  20
      H4B     HCA2  0.0900  20
      C5A   CC321C -0.1800  21
      H5A     HCA2  0.0900  21
      H5B     HCA2  0.0900  21
      C6A   CC321C -0.1800  22
      H6A     HCA2  0.0900  22
      H6B     HCA2  0.0900  22
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
      C1A   H1A
      C1A   C2A
      C1A    C6
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ ACY7M ]
; 3-Cyclohexyl-1-Heptyl-alpha-D-Maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
      C1A   CC311C -0.0900  18
      H1A     HCA1  0.0900  18
      C2A   CC321C -0.1800  19
      H2A     HCA2  0.0900  19
      H2B     HCA2  0.0900  19
      C3A   CC321C -0.1800  20
      H3A     HCA2  0.0900  20
      H3B     HCA2  0.0900  20
      C4A   CC321C -0.1800  21
      H4A     HCA2  0.0900  21
      H4B     HCA2  0.0900  21
      C5A   CC321C -0.1800  22
      H5A     HCA2  0.0900  22
      H5B     HCA2  0.0900  22
      C6A   CC321C -0.1800  23
      H6A     HCA2  0.0900  23
      H6B     HCA2  0.0900  23
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
      C1A   H1A
      C1A   C2A
      C1A    C7
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ ADDG ]
; dodecyl-alpha-D-glucoside
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2  0.0000   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL2 -0.1800  12
      H71     HAL2  0.0900  12
      H72     HAL2  0.0900  12
       C8     CTL2 -0.1800  13
      H81     HAL2  0.0900  13
      H82     HAL2  0.0900  13
       C9     CTL2 -0.1800  14
      H91     HAL2  0.0900  14
      H92     HAL2  0.0900  14
      C10     CTL2 -0.1800  15
     H101     HAL2  0.0900  15
     H102     HAL2  0.0900  15
      C11     CTL2 -0.1800  16
     H111     HAL2  0.0900  16
     H112     HAL2  0.0900  16
      C12     CTL3 -0.2700  17
     H121     HAL3  0.0900  17
     H122     HAL3  0.0900  17
     H123     HAL3  0.0900  17
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C12  H121
      C12  H122
      C12  H123

[ ADDM ]
; dodecyl-alpha-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL2 -0.1800  20
     H101     HAL2  0.0900  20
     H102     HAL2  0.0900  20
      C11     CTL2 -0.1800  21
     H111     HAL2  0.0900  21
     H112     HAL2  0.0900  21
      C12     CTL3 -0.2700  22
     H121     HAL3  0.0900  22
     H122     HAL3  0.0900  22
     H123     HAL3  0.0900  22
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C12  H121
      C12  H122
      C12  H123

[ ADDTM ]
; dodecyl-alpha-D-thiomaltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.1600   6
      2H1     HCA1  0.0900   6
      2S1    SG311 -0.1000   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2 -0.1300  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL2 -0.1800  20
     H101     HAL2  0.0900  20
     H102     HAL2  0.0900  20
      C11     CTL2 -0.1800  21
     H111     HAL2  0.0900  21
     H112     HAL2  0.0900  21
      C12     CTL3 -0.2700  22
     H121     HAL3  0.0900  22
     H122     HAL3  0.0900  22
     H123     HAL3  0.0900  22
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C12  H121
      C12  H122
      C12  H123

[ ADG ]
; decyl-alpha-D-glucoside
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2  0.0000   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL2 -0.1800  12
      H71     HAL2  0.0900  12
      H72     HAL2  0.0900  12
       C8     CTL2 -0.1800  13
      H81     HAL2  0.0900  13
      H82     HAL2  0.0900  13
       C9     CTL2 -0.1800  14
      H91     HAL2  0.0900  14
      H92     HAL2  0.0900  14
      C10     CTL3 -0.2700  15
     H101     HAL3  0.0900  15
     H102     HAL3  0.0900  15
     H103     HAL3  0.0900  15
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C10  H103

[ ADM ]
; decyl-alpha-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL3 -0.2700  20
     H101     HAL3  0.0900  20
     H102     HAL3  0.0900  20
     H103     HAL3  0.0900  20
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C10  H103

[ ADMHM ]
; 2,6-Dimethyl-4-Heptyl-alpha-D-Maltopyranoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL1  0.0900  11
      H11     HAL1  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL1 -0.0900  13
      H31     HAL1  0.0900  13
       C4     CTL3 -0.2700  14
      H41     HAL3  0.0900  14
      H42     HAL3  0.0900  14
      H43     HAL3  0.0900  14
       C5     CTL3 -0.2700  15
      H51     HAL3  0.0900  15
      H52     HAL3  0.0900  15
      H53     HAL3  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL1 -0.0900  17
      H71     HAL1  0.0900  17
       C8     CTL3 -0.2700  18
      H81     HAL3  0.0900  18
      H82     HAL3  0.0900  18
      H83     HAL3  0.0900  18
       C9     CTL3 -0.2700  19
      H91     HAL3  0.0900  19
      H92     HAL3  0.0900  19
      H93     HAL3  0.0900  19
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C3    C5
       C1    C6
       C6    C7
       C7    C8
       C7    C9
       C1   H11
       C2   H21
       C2   H22
       C3   H31
       C4   H41
       C4   H42
       C4   H43
       C5   H51
       C5   H52
       C5   H53
       C6   H61
       C6   H62
       C7   H71
       C8   H81
       C8   H82
       C8   H83
       C9   H91
       C9   H92
       C9   H93

[ ADTM ]
; decyl-alpha-D-thiomaltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.1600   6
      2H1     HCA1  0.0900   6
      2S1    SG311 -0.1000   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2 -0.1300  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL3 -0.2700  20
     H101     HAL3  0.0900  20
     H102     HAL3  0.0900  20
     H103     HAL3  0.0900  20
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C10  H103

[ AHTG ]
; Heptyl-alpha-D-thioglucoside
  [ atoms ]
      2C1   CC3162  0.1600   1
      2H1     HCA1  0.0900   1
      2S1    SG311 -0.1000   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2 -0.1300   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL3 -0.2700  12
      H71     HAL3  0.0900  12
      H72     HAL3  0.0900  12
      H73     HAL3  0.0900  12
  [ bonds ]
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C7   H73

[ AMHCG ]
; Methyl-6-O-(N-Heptylcarbamoyl)-α-D-Glucopyranoside
  [ atoms ]
       N1      NHL -0.3800   1
       HN        H  0.3200   1
       O1      OSL -0.3200   1
       O2      OBL -0.3900   1
       C1       CL  0.2000   1
       C2     CTL2  0.1600   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL3 -0.2700   7
      H8R     HAL3  0.0900   7
      H8S     HAL3  0.0900   7
      H8T     HAL3  0.0900   7
      2C1   CC3162  0.2900   8
      2H1     HCA1  0.0900   8
      2O1    OC301 -0.3600   8
      2C5   CC3163  0.1100   8
      2H5     HCA1  0.0900   8
      2O5   OC3C61 -0.4000   8
      2CM    CC331 -0.0900   8
     2HM1     HCA3  0.0900   8
     2HM2     HCA3  0.0900   8
     2HM3     HCA3  0.0900   8
      2C2   CC3161  0.1400   9
      2H2     HCA1  0.0900   9
      2O2    OC311 -0.6500   9
     2HO2     HCP1  0.4200   9
      2C3   CC3161  0.1400  10
      2H3     HCA1  0.0900  10
      2O3    OC311 -0.6500  10
     2HO3     HCP1  0.4200  10
      2C4   CC3161  0.1400  11
      2H4     HCA1  0.0900  11
      2O4    OC311 -0.6500  11
     2HO4     HCP1  0.4200  11
      2C6    CC321  0.0500  12
     2H61     HCA2  0.0900  12
     2H62     HCA2  0.0900  12
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6    O1
      2C5   2O5
      2O1   2CM
      2CM  2HM1
      2CM  2HM2
      2CM  2HM3
       O1    C1
       C1    N1
       N1    HN
       C2    N1
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8   H8T

[ ANG ]
; nonyl-alpha-D-glucoside
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2  0.0000   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL2 -0.1800  12
      H71     HAL2  0.0900  12
      H72     HAL2  0.0900  12
       C8     CTL2 -0.1800  13
      H81     HAL2  0.0900  13
      H82     HAL2  0.0900  13
       C9     CTL3 -0.2700  14
      H91     HAL3  0.0900  14
      H92     HAL3  0.0900  14
      H93     HAL3  0.0900  14
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   H93

[ ANM ]
; Nonyl-alpha-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL3 -0.2700  19
      H91     HAL3  0.0900  19
      H92     HAL3  0.0900  19
      H93     HAL3  0.0900  19
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
       C9   H93

[ ANTM ]
; Nonyl-alpha-D-thiomaltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.1600   6
      2H1     HCA1  0.0900   6
      2S1    SG311 -0.1000   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2 -0.1300  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL3 -0.2700  19
      H91     HAL3  0.0900  19
      H92     HAL3  0.0900  19
      H93     HAL3  0.0900  19
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
       C9   H93

[ AOG ]
; octyl-alpha-D-glucoside
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2  0.0000   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL2 -0.1800  12
      H71     HAL2  0.0900  12
      H72     HAL2  0.0900  12
       C8     CTL3 -0.2700  13
      H81     HAL3  0.0900  13
      H82     HAL3  0.0900  13
      H83     HAL3  0.0900  13
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ AOM ]
; octyl-alpha-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL3 -0.2700  18
      H81     HAL3  0.0900  18
      H82     HAL3  0.0900  18
      H83     HAL3  0.0900  18
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ AOTG ]
; octyl-alpha-D-thioglucoside
  [ atoms ]
      2C1   CC3162  0.1600   1
      2H1     HCA1  0.0900   1
      2S1    SG311 -0.1000   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2 -0.1300   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL2 -0.1800  12
      H71     HAL2  0.0900  12
      H72     HAL2  0.0900  12
       C8     CTL3 -0.2700  13
      H81     HAL3  0.0900  13
      H82     HAL3  0.0900  13
      H83     HAL3  0.0900  13
  [ bonds ]
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ AOTM ]
; octyl-alpha-D-thiomaltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.1600   6
      2H1     HCA1  0.0900   6
      2S1    SG311 -0.1000   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2 -0.1300  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL3 -0.2700  18
      H81     HAL3  0.0900  18
      H82     HAL3  0.0900  18
      H83     HAL3  0.0900  18
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ APPM ]
; 2-Propyl-1-Pentyl-beta-D-Maltopyranoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL1 -0.0900  12
      H21     HAL1  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL3 -0.2700  15
      H51     HAL3  0.0900  15
      H52     HAL3  0.0900  15
      H53     HAL3  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL3 -0.2700  18
      H81     HAL3  0.0900  18
      H82     HAL3  0.0900  18
      H83     HAL3  0.0900  18
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C2    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C5   H53
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ ATM ]
; Tridecyl-alpha-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL2 -0.1800  20
     H101     HAL2  0.0900  20
     H102     HAL2  0.0900  20
      C11     CTL2 -0.1800  21
     H111     HAL2  0.0900  21
     H112     HAL2  0.0900  21
      C12     CTL2 -0.1800  22
     H121     HAL2  0.0900  22
     H122     HAL2  0.0900  22
      C13     CTL3 -0.2700  23
     H131     HAL3  0.0900  23
     H132     HAL3  0.0900  23
     H133     HAL3  0.0900  23
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C12  H121
      C12  H122
      C13  H131
      C13  H132
      C13  H133

[ AUDM ]
; Undecyl-alpha-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL2 -0.1800  20
     H101     HAL2  0.0900  20
     H102     HAL2  0.0900  20
      C11     CTL3 -0.2700  21
     H111     HAL3  0.0900  21
     H112     HAL3  0.0900  21
     H113     HAL3  0.0900  21
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C11  H113

[ AUDTM ]
; Undecyl-alpha-D-thiomaltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.1600   6
      2H1     HCA1  0.0900   6
      2S1    SG311 -0.1000   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2 -0.1300  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL2 -0.1800  20
     H101     HAL2  0.0900  20
     H102     HAL2  0.0900  20
      C11     CTL3 -0.2700  21
     H111     HAL3  0.0900  21
     H112     HAL3  0.0900  21
     H113     HAL3  0.0900  21
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C11  H113

[ B2UDM ]
; omega-Undecyl-beta-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CEL1 -0.1500  20
     H101     HEL1  0.1500  20
      C11     CEL2 -0.4200  21
     H111     HEL2  0.2100  21
     H112     HEL2  0.2100  21
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C11  H111
      C11  H112

[ BBAC ]
; 2,4-diacetamido-2,4,6-trideoxyglucose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.0700   6
       H4     HCA1  0.0900   6
       N4    NC2D1 -0.4700   6
      HN4     HCP1  0.3100   6
      CN4    CC2O1  0.5100   7
      ON4    OC2D1 -0.5100   7
      CT4    CC331 -0.2700   8
     HT41     HCA3  0.0900   8
     HT42     HCA3  0.0900   8
     HT43     HCA3  0.0900   8
       C6    CC331 -0.2700   9
      H61     HCA3  0.0900   9
      H62     HCA3  0.0900   9
      H63     HCA3  0.0900   9
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    N4
       N4   HN4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6   H63
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
       N4   CN4
      CN4   ON4
      CN4   CT4
      CT4  HT41
      CT4  HT42
      CT4  HT43
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN
      CN4   CT4    N4   ON4
       N4   CN4    C4   HN4

[ BBCYG ]
; N-(1,3-bis(Glucopyranoside)propan-2-yl)-3-Butyl-3-Cyclohexylheptanamide
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
      5C1   CC3162  0.2900   6
      5H1     HCA1  0.0900   6
      5O1    OC301 -0.3600   6
      5C5   CC3163  0.1100   6
      5H5     HCA1  0.0900   6
      5O5   OC3C61 -0.4000   6
      5C2   CC3161  0.1400   7
      5H2     HCA1  0.0900   7
      5O2    OC311 -0.6500   7
     5HO2     HCP1  0.4200   7
      5C3   CC3161  0.1400   8
      5H3     HCA1  0.0900   8
      5O3    OC311 -0.6500   8
     5HO3     HCP1  0.4200   8
      5C4   CC3161  0.1400   9
      5H4     HCA1  0.0900   9
      5O4    OC311 -0.6500   9
     5HO4     HCP1  0.4200   9
      5C6    CC321  0.0500  10
     5H61     HCA2  0.0900  10
     5H62     HCA2  0.0900  10
      5O6    OC311 -0.6500  10
     5HO6     HCP1  0.4200  10
      C1P     CTL2  0.0000  11
     H1P1     HAL2  0.0900  11
     H1P2     HAL2  0.0900  11
      C1Q     CTL2  0.0000  13
     H1Q1     HAL2  0.0900  13
     H1Q2     HAL2  0.0900  13
      C2P     CTL1  0.3000  14
     H2P1     HAL1  0.0500  14
       NF      NHL -0.7000  14
      HNF        H  0.3500  14
      C1F        C  0.5500  15
       OF        O -0.6000  15
      C22     CTL2 -0.0700  15
      H2R     HAL2  0.0600  15
      H2S     HAL2  0.0600  15
      C23    CC301 -0.0000  16
      C24     CTL2 -0.1800  17
      H4R     HAL2  0.0900  17
      H4S     HAL2  0.0900  17
      C25     CTL2 -0.1800  18
      H5R     HAL2  0.0900  18
      H5S     HAL2  0.0900  18
      C26     CTL2 -0.1800  19
      H6R     HAL2  0.0900  19
      H6S     HAL2  0.0900  19
      C27     CTL3 -0.2700  20
      H7R     HAL3  0.0900  20
      H7S     HAL3  0.0900  20
      H7T     HAL3  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL3 -0.2700  24
      H7X     HAL3  0.0900  24
      H7Y     HAL3  0.0900  24
      H7Z     HAL3  0.0900  24
      C1A   CC311C -0.0900  25
      H1A     HCA1  0.0900  25
      C2A   CC321C -0.1800  26
      H2A     HCA2  0.0900  26
      H2B     HCA2  0.0900  26
      C3A   CC321C -0.1800  27
      H3A     HCA2  0.0900  27
      H3B     HCA2  0.0900  27
      C4A   CC321C -0.1800  28
      H4A     HCA2  0.0900  28
      H4B     HCA2  0.0900  28
      C5A   CC321C -0.1800  29
      H5A     HCA2  0.0900  29
      H5B     HCA2  0.0900  29
      C6A   CC321C -0.1800  30
      H6A     HCA2  0.0900  30
      H6B     HCA2  0.0900  30
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1   C1P
      C1P   C2P
      C1P  H1P1
      C1P  H1P2
      C2P  H2P1
      5C1   5O1
      5C1   5H1
      5C1   5O5
      5C1   5C2
      5C2   5H2
      5C2   5O2
      5O2  5HO2
      5C2   5C3
      5C3   5H3
      5C3   5O3
      5O3  5HO3
      5C3   5C4
      5C4   5H4
      5C4   5O4
      5O4  5HO4
      5C4   5C5
      5C5   5H5
      5C5   5C6
      5C6  5H61
      5C6  5H62
      5C6   5O6
      5O6  5HO6
      5C5   5O5
      5O1   C1Q
      C1Q  H1Q1
      C1Q  H1Q2
      C2P   C1Q
      C2P    NF
       NF   HNF
       NF   C1F
      C1F   C22
      C1F    OF
      C22   H2R
      C22   H2S
      C22   C23
      C23   C1A
      C23   C34
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   H7T
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   H7Z
      C1A   H1A
      C1A   C2A
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ BBPHG ]
; N-(1,3-bis(Glucopyranoside)propan-2-yl)-3-Butyl-3-Phenylheptanamide
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
      5C1   CC3162  0.2900   6
      5H1     HCA1  0.0900   6
      5O1    OC301 -0.3600   6
      5C5   CC3163  0.1100   6
      5H5     HCA1  0.0900   6
      5O5   OC3C61 -0.4000   6
      5C2   CC3161  0.1400   7
      5H2     HCA1  0.0900   7
      5O2    OC311 -0.6500   7
     5HO2     HCP1  0.4200   7
      5C3   CC3161  0.1400   8
      5H3     HCA1  0.0900   8
      5O3    OC311 -0.6500   8
     5HO3     HCP1  0.4200   8
      5C4   CC3161  0.1400   9
      5H4     HCA1  0.0900   9
      5O4    OC311 -0.6500   9
     5HO4     HCP1  0.4200   9
      5C6    CC321  0.0500  10
     5H61     HCA2  0.0900  10
     5H62     HCA2  0.0900  10
      5O6    OC311 -0.6500  10
     5HO6     HCP1  0.4200  10
      C1P     CTL2  0.0000  11
     H1P1     HAL2  0.0900  11
     H1P2     HAL2  0.0900  11
      C1Q     CTL2  0.0000  13
     H1Q1     HAL2  0.0900  13
     H1Q2     HAL2  0.0900  13
      C2P     CTL1  0.3000  14
     H2P1     HAL1  0.0500  14
       NF      NHL -0.7000  14
      HNF        H  0.3500  14
      C1F        C  0.5500  15
       OF        O -0.6000  15
      C22     CTL2 -0.0700  15
      H2R     HAL2  0.0600  15
      H2S     HAL2  0.0600  15
      C23    CC301 -0.0000  16
      C24     CTL2 -0.1800  17
      H4R     HAL2  0.0900  17
      H4S     HAL2  0.0900  17
      C25     CTL2 -0.1800  18
      H5R     HAL2  0.0900  18
      H5S     HAL2  0.0900  18
      C26     CTL2 -0.1800  19
      H6R     HAL2  0.0900  19
      H6S     HAL2  0.0900  19
      C27     CTL3 -0.2700  20
      H7R     HAL3  0.0900  20
      H7S     HAL3  0.0900  20
      H7T     HAL3  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL3 -0.2700  24
      H7X     HAL3  0.0900  24
      H7Y     HAL3  0.0900  24
      H7Z     HAL3  0.0900  24
       CG   CG2R61  0.0000  25
      CD1   CG2R61 -0.1150  25
      HD1    HGR61  0.1150  25
      CD2   CG2R61 -0.1150  25
      HD2    HGR61  0.1150  25
      CE1   CG2R61 -0.1150  25
      HE1    HGR61  0.1150  25
      CE2   CG2R61 -0.1150  25
      HE2    HGR61  0.1150  25
       CZ   CG2R61 -0.1150  25
       HZ    HGR61  0.1150  25
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1   C1P
      C1P   C2P
      C1P  H1P1
      C1P  H1P2
      C2P  H2P1
      5C1   5O1
      5C1   5H1
      5C1   5O5
      5C1   5C2
      5C2   5H2
      5C2   5O2
      5O2  5HO2
      5C2   5C3
      5C3   5H3
      5C3   5O3
      5O3  5HO3
      5C3   5C4
      5C4   5H4
      5C4   5O4
      5O4  5HO4
      5C4   5C5
      5C5   5H5
      5C5   5C6
      5C6  5H61
      5C6  5H62
      5C6   5O6
      5O6  5HO6
      5C5   5O5
      5O1   C1Q
      C1Q  H1Q1
      C1Q  H1Q2
      C2P   C1Q
      C2P    NF
       NF   HNF
       NF   C1F
      C1F   C22
      C1F    OF
      C22   H2R
      C22   H2S
      C22   C23
      C23    CG
      C23   C34
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   H7T
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   H7Z
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    HZ

[ BCY3G ]
; 3-Cyclohexyl-1-Propyl-beta-D-glucoside
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2  0.0000   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
      C1A   CC311C -0.0900   9
      H1A     HCA1  0.0900   9
      C2A   CC321C -0.1800  10
      H2A     HCA2  0.0900  10
      H2B     HCA2  0.0900  10
      C3A   CC321C -0.1800  11
      H3A     HCA2  0.0900  11
      H3B     HCA2  0.0900  11
      C4A   CC321C -0.1800  12
      H4A     HCA2  0.0900  12
      H4B     HCA2  0.0900  12
      C5A   CC321C -0.1800  13
      H5A     HCA2  0.0900  13
      H5B     HCA2  0.0900  13
      C6A   CC321C -0.1800  14
      H6A     HCA2  0.0900  14
      H6B     HCA2  0.0900  14
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2O1    C1
       C1    C2
       C2    C3
       C3   C1A
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
      C1A   H1A
      C1A   C2A
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ BCY3M ]
; 3-Cyclohexyl-1-Propyl-beta-D-Maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
      C1A   CC311C -0.0900  14
      H1A     HCA1  0.0900  14
      C2A   CC321C -0.1800  15
      H2A     HCA2  0.0900  15
      H2B     HCA2  0.0900  15
      C3A   CC321C -0.1800  16
      H3A     HCA2  0.0900  16
      H3B     HCA2  0.0900  16
      C4A   CC321C -0.1800  17
      H4A     HCA2  0.0900  17
      H4B     HCA2  0.0900  17
      C5A   CC321C -0.1800  18
      H5A     HCA2  0.0900  18
      H5B     HCA2  0.0900  18
      C6A   CC321C -0.1800  19
      H6A     HCA2  0.0900  19
      H6B     HCA2  0.0900  19
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3   C1A
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
      C1A   H1A
      C1A   C2A
      C1A    C3
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ BCY4M ]
; 3-Cyclohexyl-1-Butyl-beta-D-Maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
      C1A   CC311C -0.0900  15
      H1A     HCA1  0.0900  15
      C2A   CC321C -0.1800  16
      H2A     HCA2  0.0900  16
      H2B     HCA2  0.0900  16
      C3A   CC321C -0.1800  17
      H3A     HCA2  0.0900  17
      H3B     HCA2  0.0900  17
      C4A   CC321C -0.1800  18
      H4A     HCA2  0.0900  18
      H4B     HCA2  0.0900  18
      C5A   CC321C -0.1800  19
      H5A     HCA2  0.0900  19
      H5B     HCA2  0.0900  19
      C6A   CC321C -0.1800  20
      H6A     HCA2  0.0900  20
      H6B     HCA2  0.0900  20
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
      C1A   H1A
      C1A   C2A
      C1A    C4
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ BCY5M ]
; 3-Cyclohexyl-1-Pentyl-beta-D-Maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
      C1A   CC311C -0.0900  16
      H1A     HCA1  0.0900  16
      C2A   CC321C -0.1800  17
      H2A     HCA2  0.0900  17
      H2B     HCA2  0.0900  17
      C3A   CC321C -0.1800  18
      H3A     HCA2  0.0900  18
      H3B     HCA2  0.0900  18
      C4A   CC321C -0.1800  19
      H4A     HCA2  0.0900  19
      H4B     HCA2  0.0900  19
      C5A   CC321C -0.1800  20
      H5A     HCA2  0.0900  20
      H5B     HCA2  0.0900  20
      C6A   CC321C -0.1800  21
      H6A     HCA2  0.0900  21
      H6B     HCA2  0.0900  21
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
      C1A   H1A
      C1A   C2A
      C1A    C5
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ BCY6M ]
; 3-Cyclohexyl-1-Hexyl-beta-D-Maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
      C1A   CC311C -0.0900  17
      H1A     HCA1  0.0900  17
      C2A   CC321C -0.1800  18
      H2A     HCA2  0.0900  18
      H2B     HCA2  0.0900  18
      C3A   CC321C -0.1800  19
      H3A     HCA2  0.0900  19
      H3B     HCA2  0.0900  19
      C4A   CC321C -0.1800  20
      H4A     HCA2  0.0900  20
      H4B     HCA2  0.0900  20
      C5A   CC321C -0.1800  21
      H5A     HCA2  0.0900  21
      H5B     HCA2  0.0900  21
      C6A   CC321C -0.1800  22
      H6A     HCA2  0.0900  22
      H6B     HCA2  0.0900  22
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
      C1A   H1A
      C1A   C2A
      C1A    C6
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ BCY7M ]
; 3-Cyclohexyl-1-Heptyl-beta-D-Maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
      C1A   CC311C -0.0900  18
      H1A     HCA1  0.0900  18
      C2A   CC321C -0.1800  19
      H2A     HCA2  0.0900  19
      H2B     HCA2  0.0900  19
      C3A   CC321C -0.1800  20
      H3A     HCA2  0.0900  20
      H3B     HCA2  0.0900  20
      C4A   CC321C -0.1800  21
      H4A     HCA2  0.0900  21
      H4B     HCA2  0.0900  21
      C5A   CC321C -0.1800  22
      H5A     HCA2  0.0900  22
      H5B     HCA2  0.0900  22
      C6A   CC321C -0.1800  23
      H6A     HCA2  0.0900  23
      H6B     HCA2  0.0900  23
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
      C1A   H1A
      C1A   C2A
      C1A    C7
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ BDDG ]
; dodecyl-beta-D-glucoside
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2  0.0000   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL2 -0.1800  12
      H71     HAL2  0.0900  12
      H72     HAL2  0.0900  12
       C8     CTL2 -0.1800  13
      H81     HAL2  0.0900  13
      H82     HAL2  0.0900  13
       C9     CTL2 -0.1800  14
      H91     HAL2  0.0900  14
      H92     HAL2  0.0900  14
      C10     CTL2 -0.1800  15
     H101     HAL2  0.0900  15
     H102     HAL2  0.0900  15
      C11     CTL2 -0.1800  16
     H111     HAL2  0.0900  16
     H112     HAL2  0.0900  16
      C12     CTL3 -0.2700  17
     H121     HAL3  0.0900  17
     H122     HAL3  0.0900  17
     H123     HAL3  0.0900  17
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C12  H121
      C12  H122
      C12  H123

[ BDDM ]
; dodecyl-beta-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL2 -0.1800  20
     H101     HAL2  0.0900  20
     H102     HAL2  0.0900  20
      C11     CTL2 -0.1800  21
     H111     HAL2  0.0900  21
     H112     HAL2  0.0900  21
      C12     CTL3 -0.2700  22
     H121     HAL3  0.0900  22
     H122     HAL3  0.0900  22
     H123     HAL3  0.0900  22
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C12  H121
      C12  H122
      C12  H123

[ BDDTM ]
; dodecyl-beta-D-thiomaltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.1600   6
      2H1     HCA1  0.0900   6
      2S1    SG311 -0.1000   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2 -0.1300  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL2 -0.1800  20
     H101     HAL2  0.0900  20
     H102     HAL2  0.0900  20
      C11     CTL2 -0.1800  21
     H111     HAL2  0.0900  21
     H112     HAL2  0.0900  21
      C12     CTL3 -0.2700  22
     H121     HAL3  0.0900  22
     H122     HAL3  0.0900  22
     H123     HAL3  0.0900  22
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C12  H121
      C12  H122
      C12  H123

[ BDG ]
; decyl-beta-D-glucoside
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2  0.0000   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL2 -0.1800  12
      H71     HAL2  0.0900  12
      H72     HAL2  0.0900  12
       C8     CTL2 -0.1800  13
      H81     HAL2  0.0900  13
      H82     HAL2  0.0900  13
       C9     CTL2 -0.1800  14
      H91     HAL2  0.0900  14
      H92     HAL2  0.0900  14
      C10     CTL3 -0.2700  15
     H101     HAL3  0.0900  15
     H102     HAL3  0.0900  15
     H103     HAL3  0.0900  15
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C10  H103

[ BDM ]
; decyl-beta-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL3 -0.2700  20
     H101     HAL3  0.0900  20
     H102     HAL3  0.0900  20
     H103     HAL3  0.0900  20
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C10  H103

[ BDMHM ]
; 2,6-Dimethyl-4-Heptyl-beta-D-Maltopyranoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL1  0.0900  11
      H11     HAL1  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL1 -0.0900  13
      H31     HAL1  0.0900  13
       C4     CTL3 -0.2700  14
      H41     HAL3  0.0900  14
      H42     HAL3  0.0900  14
      H43     HAL3  0.0900  14
       C5     CTL3 -0.2700  15
      H51     HAL3  0.0900  15
      H52     HAL3  0.0900  15
      H53     HAL3  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL1 -0.0900  17
      H71     HAL1  0.0900  17
       C8     CTL3 -0.2700  18
      H81     HAL3  0.0900  18
      H82     HAL3  0.0900  18
      H83     HAL3  0.0900  18
       C9     CTL3 -0.2700  19
      H91     HAL3  0.0900  19
      H92     HAL3  0.0900  19
      H93     HAL3  0.0900  19
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C3    C5
       C1    C6
       C6    C7
       C7    C8
       C7    C9
       C1   H11
       C2   H21
       C2   H22
       C3   H31
       C4   H41
       C4   H42
       C4   H43
       C5   H51
       C5   H52
       C5   H53
       C6   H61
       C6   H62
       C7   H71
       C8   H81
       C8   H82
       C8   H83
       C9   H91
       C9   H92
       C9   H93

[ BDMNG ]
; Decyl Maltose Neopentyl Glycol
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
     3C1P     CTL2  0.0000  11
    3H1P1     HAL2  0.0900  11
    3H1P2     HAL2  0.0900  11
     3C2P    CC301  0.0000  12
     3C3P     CTL2 -0.1800  13
    3H3P1     HAL2  0.0900  13
    3H3P2     HAL2  0.0900  13
     3C4P     CTL2 -0.1800  14
    3H4P1     HAL2  0.0900  14
    3H4P2     HAL2  0.0900  14
     3C5P     CTL2 -0.1800  15
    3H5P1     HAL2  0.0900  15
    3H5P2     HAL2  0.0900  15
     3C6P     CTL2 -0.1800  16
    3H6P1     HAL2  0.0900  16
    3H6P2     HAL2  0.0900  16
     3C7P     CTL2 -0.1800  17
    3H7P1     HAL2  0.0900  17
    3H7P2     HAL2  0.0900  17
     3C8P     CTL2 -0.1800  18
    3H8P1     HAL2  0.0900  18
    3H8P2     HAL2  0.0900  18
     3C9P     CTL2 -0.1800  19
    3H9P1     HAL2  0.0900  19
    3H9P2     HAL2  0.0900  19
    3C10P     CTL3 -0.2700  20
    3H10P1     HAL3  0.0900  20
    3H10P2     HAL3  0.0900  20
    3H10P3     HAL3  0.0900  20
      4C1   CC3162  0.2900  21
      4H1     HCA1  0.0900  21
      4C5   CC3163  0.1100  21
      4H5     HCA1  0.0900  21
      4O5   OC3C61 -0.4000  21
      4C2   CC3161  0.1400  22
      4H2     HCA1  0.0900  22
      4O2    OC311 -0.6500  22
     4HO2     HCP1  0.4200  22
      4C3   CC3161  0.1400  23
      4H3     HCA1  0.0900  23
      4O3    OC311 -0.6500  23
     4HO3     HCP1  0.4200  23
      4C4   CC3161  0.1400  24
      4H4     HCA1  0.0900  24
      4O4    OC311 -0.6500  24
     4HO4     HCP1  0.4200  24
      4C6    CC321  0.0500  25
     4H61     HCA2  0.0900  25
     4H62     HCA2  0.0900  25
      4O6    OC311 -0.6500  25
     4HO6     HCP1  0.4200  25
      5C1   CC3162  0.2900  26
      5H1     HCA1  0.0900  26
      5O1    OC301 -0.3600  26
      5C5   CC3163  0.1100  26
      5H5     HCA1  0.0900  26
      5O5   OC3C61 -0.4000  26
      5C2   CC3161  0.1400  27
      5H2     HCA1  0.0900  27
      5O2    OC311 -0.6500  27
     5HO2     HCP1  0.4200  27
      5C3   CC3161  0.1400  28
      5H3     HCA1  0.0900  28
      5O3    OC311 -0.6500  28
     5HO3     HCP1  0.4200  28
      5C4   CC3161  0.0900  29
      5H4     HCA1  0.0900  29
      5O4    OC301 -0.3600  29
      5C6    CC321  0.0500  30
     5H61     HCA2  0.0900  30
     5H62     HCA2  0.0900  30
      5O6    OC311 -0.6500  30
     5HO6     HCP1  0.4200  30
     6C1P     CTL2  0.0000  31
    6H1P1     HAL2  0.0900  31
    6H1P2     HAL2  0.0900  31
     6C3P     CTL2 -0.1800  32
    6H3P1     HAL2  0.0900  32
    6H3P2     HAL2  0.0900  32
     6C4P     CTL2 -0.1800  33
    6H4P1     HAL2  0.0900  33
    6H4P2     HAL2  0.0900  33
     6C5P     CTL2 -0.1800  34
    6H5P1     HAL2  0.0900  34
    6H5P2     HAL2  0.0900  34
     6C6P     CTL2 -0.1800  35
    6H6P1     HAL2  0.0900  35
    6H6P2     HAL2  0.0900  35
     6C7P     CTL2 -0.1800  36
    6H7P1     HAL2  0.0900  36
    6H7P2     HAL2  0.0900  36
     6C8P     CTL2 -0.1800  37
    6H8P1     HAL2  0.0900  37
    6H8P2     HAL2  0.0900  37
     6C9P     CTL2 -0.1800  38
    6H9P1     HAL2  0.0900  38
    6H9P2     HAL2  0.0900  38
    6C10P     CTL3 -0.2700  39
    6H10P1     HAL3  0.0900  39
    6H10P2     HAL3  0.0900  39
    6H10P3     HAL3  0.0900  39
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1  3C1P
     3C1P  3C2P
     3C2P  3C3P
     3C3P  3C4P
     3C4P  3C5P
     3C5P  3C6P
     3C6P  3C7P
     3C7P  3C8P
     3C8P  3C9P
     3C9P 3C10P
     3C1P 3H1P1
     3C1P 3H1P2
     3C3P 3H3P1
     3C3P 3H3P2
     3C4P 3H4P1
     3C4P 3H4P2
     3C5P 3H5P1
     3C5P 3H5P2
     3C6P 3H6P1
     3C6P 3H6P2
     3C7P 3H7P1
     3C7P 3H7P2
     3C8P 3H8P1
     3C8P 3H8P2
     3C9P 3H9P1
     3C9P 3H9P2
    3C10P 3H10P1
    3C10P 3H10P2
    3C10P 3H10P3
      4C1   4H1
      4C1   4O5
      4C1   4C2
      4C2   4H2
      4C2   4O2
      4O2  4HO2
      4C2   4C3
      4C3   4H3
      4C3   4O3
      4O3  4HO3
      4C3   4C4
      4C4   4H4
      4C4   4O4
      4O4  4HO4
      4C4   4C5
      4C5   4H5
      4C5   4C6
      4C6  4H61
      4C6  4H62
      4C6   4O6
      4O6  4HO6
      4C5   4O5
      5O4   4C1
      5C1   5O1
      5C1   5H1
      5C1   5O5
      5C1   5C2
      5C2   5H2
      5C2   5O2
      5O2  5HO2
      5C2   5C3
      5C3   5H3
      5C3   5O3
      5O3  5HO3
      5C3   5C4
      5C4   5H4
      5C4   5O4
      5C4   5C5
      5C5   5H5
      5C5   5C6
      5C6  5H61
      5C6  5H62
      5C6   5O6
      5O6  5HO6
      5C5   5O5
      5O1  6C1P
     6C3P  6C4P
     6C4P  6C5P
     6C5P  6C6P
     6C6P  6C7P
     6C7P  6C8P
     6C8P  6C9P
     6C9P 6C10P
     6C1P 6H1P1
     6C1P 6H1P2
     6C3P 6H3P1
     6C3P 6H3P2
     6C4P 6H4P1
     6C4P 6H4P2
     6C5P 6H5P1
     6C5P 6H5P2
     6C6P 6H6P1
     6C6P 6H6P2
     6C7P 6H7P1
     6C7P 6H7P2
     6C8P 6H8P1
     6C8P 6H8P2
     6C9P 6H9P1
     6C9P 6H9P2
    6C10P 6H10P1
    6C10P 6H10P2
    6C10P 6H10P3
     3C2P  6C1P
     3C2P  6C3P

[ BDTM ]
; decyl-beta-D-thiomaltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.1600   6
      2H1     HCA1  0.0900   6
      2S1    SG311 -0.1000   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2 -0.1300  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL3 -0.2700  20
     H101     HAL3  0.0900  20
     H102     HAL3  0.0900  20
     H103     HAL3  0.0900  20
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C10  H103

[ BHTG ]
; Heptyl-beta-D-thioglucoside
  [ atoms ]
      2C1   CC3162  0.1600   1
      2H1     HCA1  0.0900   1
      2S1    SG311 -0.1000   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2 -0.1300   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL3 -0.2700  12
      H71     HAL3  0.0900  12
      H72     HAL3  0.0900  12
      H73     HAL3  0.0900  12
  [ bonds ]
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C7   H73

[ BLMNG ]
; Lauryl beta-Maltose Neopentyl Glycol
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
     3C1P     CTL2  0.0000  11
    3H1P1     HAL2  0.0900  11
    3H1P2     HAL2  0.0900  11
     3C2P    CC301  0.0000  12
     3C3P     CTL2 -0.1800  13
    3H3P1     HAL2  0.0900  13
    3H3P2     HAL2  0.0900  13
     3C4P     CTL2 -0.1800  14
    3H4P1     HAL2  0.0900  14
    3H4P2     HAL2  0.0900  14
     3C5P     CTL2 -0.1800  15
    3H5P1     HAL2  0.0900  15
    3H5P2     HAL2  0.0900  15
     3C6P     CTL2 -0.1800  16
    3H6P1     HAL2  0.0900  16
    3H6P2     HAL2  0.0900  16
     3C7P     CTL2 -0.1800  17
    3H7P1     HAL2  0.0900  17
    3H7P2     HAL2  0.0900  17
     3C8P     CTL2 -0.1800  18
    3H8P1     HAL2  0.0900  18
    3H8P2     HAL2  0.0900  18
     3C9P     CTL2 -0.1800  19
    3H9P1     HAL2  0.0900  19
    3H9P2     HAL2  0.0900  19
    3C10P     CTL2 -0.1800  20
    3H10P1     HAL2  0.0900  20
    3H10P2     HAL2  0.0900  20
    3C11P     CTL2 -0.1800  21
    3H11P1     HAL2  0.0900  21
    3H11P2     HAL2  0.0900  21
    3C12P     CTL3 -0.2700  22
    3H12P1     HAL3  0.0900  22
    3H12P2     HAL3  0.0900  22
    3H12P3     HAL3  0.0900  22
      4C1   CC3162  0.2900  23
      4H1     HCA1  0.0900  23
      4C5   CC3163  0.1100  23
      4H5     HCA1  0.0900  23
      4O5   OC3C61 -0.4000  23
      4C2   CC3161  0.1400  24
      4H2     HCA1  0.0900  24
      4O2    OC311 -0.6500  24
     4HO2     HCP1  0.4200  24
      4C3   CC3161  0.1400  25
      4H3     HCA1  0.0900  25
      4O3    OC311 -0.6500  25
     4HO3     HCP1  0.4200  25
      4C4   CC3161  0.1400  26
      4H4     HCA1  0.0900  26
      4O4    OC311 -0.6500  26
     4HO4     HCP1  0.4200  26
      4C6    CC321  0.0500  27
     4H61     HCA2  0.0900  27
     4H62     HCA2  0.0900  27
      4O6    OC311 -0.6500  27
     4HO6     HCP1  0.4200  27
      5C1   CC3162  0.2900  28
      5H1     HCA1  0.0900  28
      5O1    OC301 -0.3600  28
      5C5   CC3163  0.1100  28
      5H5     HCA1  0.0900  28
      5O5   OC3C61 -0.4000  28
      5C2   CC3161  0.1400  29
      5H2     HCA1  0.0900  29
      5O2    OC311 -0.6500  29
     5HO2     HCP1  0.4200  29
      5C3   CC3161  0.1400  30
      5H3     HCA1  0.0900  30
      5O3    OC311 -0.6500  30
     5HO3     HCP1  0.4200  30
      5C4   CC3161  0.0900  31
      5H4     HCA1  0.0900  31
      5O4    OC301 -0.3600  31
      5C6    CC321  0.0500  32
     5H61     HCA2  0.0900  32
     5H62     HCA2  0.0900  32
      5O6    OC311 -0.6500  32
     5HO6     HCP1  0.4200  32
     6C1P     CTL2  0.0000  33
    6H1P1     HAL2  0.0900  33
    6H1P2     HAL2  0.0900  33
     6C3P     CTL2 -0.1800  34
    6H3P1     HAL2  0.0900  34
    6H3P2     HAL2  0.0900  34
     6C4P     CTL2 -0.1800  35
    6H4P1     HAL2  0.0900  35
    6H4P2     HAL2  0.0900  35
     6C5P     CTL2 -0.1800  36
    6H5P1     HAL2  0.0900  36
    6H5P2     HAL2  0.0900  36
     6C6P     CTL2 -0.1800  37
    6H6P1     HAL2  0.0900  37
    6H6P2     HAL2  0.0900  37
     6C7P     CTL2 -0.1800  38
    6H7P1     HAL2  0.0900  38
    6H7P2     HAL2  0.0900  38
     6C8P     CTL2 -0.1800  39
    6H8P1     HAL2  0.0900  39
    6H8P2     HAL2  0.0900  39
     6C9P     CTL2 -0.1800  40
    6H9P1     HAL2  0.0900  40
    6H9P2     HAL2  0.0900  40
    6C10P     CTL2 -0.1800  41
    6H10P1     HAL2  0.0900  41
    6H10P2     HAL2  0.0900  41
    6C11P     CTL2 -0.1800  42
    6H11P1     HAL2  0.0900  42
    6H11P2     HAL2  0.0900  42
    6C12P     CTL3 -0.2700  43
    6H12P1     HAL3  0.0900  43
    6H12P2     HAL3  0.0900  43
    6H12P3     HAL3  0.0900  43
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1  3C1P
     3C1P  3C2P
     3C2P  3C3P
     3C3P  3C4P
     3C4P  3C5P
     3C5P  3C6P
     3C6P  3C7P
     3C7P  3C8P
     3C8P  3C9P
     3C9P 3C10P
    3C10P 3C11P
    3C11P 3C12P
     3C1P 3H1P1
     3C1P 3H1P2
     3C3P 3H3P1
     3C3P 3H3P2
     3C4P 3H4P1
     3C4P 3H4P2
     3C5P 3H5P1
     3C5P 3H5P2
     3C6P 3H6P1
     3C6P 3H6P2
     3C7P 3H7P1
     3C7P 3H7P2
     3C8P 3H8P1
     3C8P 3H8P2
     3C9P 3H9P1
     3C9P 3H9P2
    3C10P 3H10P1
    3C10P 3H10P2
    3C11P 3H11P1
    3C11P 3H11P2
    3C12P 3H12P1
    3C12P 3H12P2
    3C12P 3H12P3
      4C1   4H1
      4C1   4O5
      4C1   4C2
      4C2   4H2
      4C2   4O2
      4O2  4HO2
      4C2   4C3
      4C3   4H3
      4C3   4O3
      4O3  4HO3
      4C3   4C4
      4C4   4H4
      4C4   4O4
      4O4  4HO4
      4C4   4C5
      4C5   4H5
      4C5   4C6
      4C6  4H61
      4C6  4H62
      4C6   4O6
      4O6  4HO6
      4C5   4O5
      5O4   4C1
      5C1   5O1
      5C1   5H1
      5C1   5O5
      5C1   5C2
      5C2   5H2
      5C2   5O2
      5O2  5HO2
      5C2   5C3
      5C3   5H3
      5C3   5O3
      5O3  5HO3
      5C3   5C4
      5C4   5H4
      5C4   5O4
      5C4   5C5
      5C5   5H5
      5C5   5C6
      5C6  5H61
      5C6  5H62
      5C6   5O6
      5O6  5HO6
      5C5   5O5
      5O1  6C1P
     6C3P  6C4P
     6C4P  6C5P
     6C5P  6C6P
     6C6P  6C7P
     6C7P  6C8P
     6C8P  6C9P
     6C9P 6C10P
    6C10P 6C11P
    6C11P 6C12P
     6C1P 6H1P1
     6C1P 6H1P2
     6C3P 6H3P1
     6C3P 6H3P2
     6C4P 6H4P1
     6C4P 6H4P2
     6C5P 6H5P1
     6C5P 6H5P2
     6C6P 6H6P1
     6C6P 6H6P2
     6C7P 6H7P1
     6C7P 6H7P2
     6C8P 6H8P1
     6C8P 6H8P2
     6C9P 6H9P1
     6C9P 6H9P2
    6C10P 6H10P1
    6C10P 6H10P2
    6C11P 6H11P1
    6C11P 6H11P2
    6C12P 6H12P1
    6C12P 6H12P2
    6C12P 6H12P3
     3C2P  6C1P
     3C2P  6C3P

[ BMHCG ]
; Methyl-6-O-(N-Heptylcarbamoyl)-beta-D-Glucopyranoside
  [ atoms ]
       N1      NHL -0.3800   1
       HN        H  0.3200   1
       O1      OSL -0.3200   1
       O2      OBL -0.3900   1
       C1       CL  0.2000   1
       C2     CTL2  0.1600   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL3 -0.2700   7
      H8R     HAL3  0.0900   7
      H8S     HAL3  0.0900   7
      H8T     HAL3  0.0900   7
      2C1   CC3162  0.2900   8
      2H1     HCA1  0.0900   8
      2O1    OC301 -0.3600   8
      2C5   CC3163  0.1100   8
      2H5     HCA1  0.0900   8
      2O5   OC3C61 -0.4000   8
      2CM    CC331 -0.0900   8
     2HM1     HCA3  0.0900   8
     2HM2     HCA3  0.0900   8
     2HM3     HCA3  0.0900   8
      2C2   CC3161  0.1400   9
      2H2     HCA1  0.0900   9
      2O2    OC311 -0.6500   9
     2HO2     HCP1  0.4200   9
      2C3   CC3161  0.1400  10
      2H3     HCA1  0.0900  10
      2O3    OC311 -0.6500  10
     2HO3     HCP1  0.4200  10
      2C4   CC3161  0.1400  11
      2H4     HCA1  0.0900  11
      2O4    OC311 -0.6500  11
     2HO4     HCP1  0.4200  11
      2C6    CC321  0.0500  12
     2H61     HCA2  0.0900  12
     2H62     HCA2  0.0900  12
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6    O1
      2C5   2O5
      2O1   2CM
      2CM  2HM1
      2CM  2HM2
      2CM  2HM3
       O1    C1
       C1    N1
       N1    HN
       C2    N1
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8   H8T

[ BNG ]
; Nonyl-beta-D-glucoside
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2  0.0000   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL2 -0.1800  12
      H71     HAL2  0.0900  12
      H72     HAL2  0.0900  12
       C8     CTL2 -0.1800  13
      H81     HAL2  0.0900  13
      H82     HAL2  0.0900  13
       C9     CTL3 -0.2700  14
      H91     HAL3  0.0900  14
      H92     HAL3  0.0900  14
      H93     HAL3  0.0900  14
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   H93

[ BNM ]
; Nonyl-beta-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL3 -0.2700  19
      H91     HAL3  0.0900  19
      H92     HAL3  0.0900  19
      H93     HAL3  0.0900  19
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
       C9   H93

[ BNTM ]
; Nonyl-beta-D-thiomaltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.1600   6
      2H1     HCA1  0.0900   6
      2S1    SG311 -0.1000   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2 -0.1300  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL3 -0.2700  19
      H91     HAL3  0.0900  19
      H92     HAL3  0.0900  19
      H93     HAL3  0.0900  19
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
       C9   H93

[ BOG ]
; octyl-beta-D-glucoside
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2  0.0000   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL2 -0.1800  12
      H71     HAL2  0.0900  12
      H72     HAL2  0.0900  12
       C8     CTL3 -0.2700  13
      H81     HAL3  0.0900  13
      H82     HAL3  0.0900  13
      H83     HAL3  0.0900  13
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ BOGNG ]
; Octyl beta-Glucose Neopentyl Glycol
  [ atoms ]
      2C1   CC3162  0.2900   1
      2H1     HCA1  0.0900   1
      2O1    OC301 -0.3600   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
     3C1P     CTL2  0.0000   6
    3H1P1     HAL2  0.0900   6
    3H1P2     HAL2  0.0900   6
     3C2P    CC301  0.0000   7
     3C3P     CTL2 -0.1800   8
    3H3P1     HAL2  0.0900   8
    3H3P2     HAL2  0.0900   8
     3C4P     CTL2 -0.1800   9
    3H4P1     HAL2  0.0900   9
    3H4P2     HAL2  0.0900   9
     3C5P     CTL2 -0.1800  10
    3H5P1     HAL2  0.0900  10
    3H5P2     HAL2  0.0900  10
     3C6P     CTL2 -0.1800  11
    3H6P1     HAL2  0.0900  11
    3H6P2     HAL2  0.0900  11
     3C7P     CTL2 -0.1800  12
    3H7P1     HAL2  0.0900  12
    3H7P2     HAL2  0.0900  12
     3C8P     CTL3 -0.2700  13
    3H8P1     HAL3  0.0900  13
    3H8P2     HAL3  0.0900  13
    3H8P3     HAL3  0.0900  13
      5C1   CC3162  0.2900  14
      5H1     HCA1  0.0900  14
      5O1    OC301 -0.3600  14
      5C5   CC3163  0.1100  14
      5H5     HCA1  0.0900  14
      5O5   OC3C61 -0.4000  14
      5C2   CC3161  0.1400  15
      5H2     HCA1  0.0900  15
      5O2    OC311 -0.6500  15
     5HO2     HCP1  0.4200  15
      5C3   CC3161  0.1400  16
      5H3     HCA1  0.0900  16
      5O3    OC311 -0.6500  16
     5HO3     HCP1  0.4200  16
      5C4   CC3161  0.1400  17
      5H4     HCA1  0.0900  17
      5O4    OC311 -0.6500  17
     5HO4     HCP1  0.4200  17
      5C6    CC321  0.0500  18
     5H61     HCA2  0.0900  18
     5H62     HCA2  0.0900  18
      5O6    OC311 -0.6500  18
     5HO6     HCP1  0.4200  18
     6C1P     CTL2  0.0000  19
    6H1P1     HAL2  0.0900  19
    6H1P2     HAL2  0.0900  19
     6C3P     CTL2 -0.1800  20
    6H3P1     HAL2  0.0900  20
    6H3P2     HAL2  0.0900  20
     6C4P     CTL2 -0.1800  21
    6H4P1     HAL2  0.0900  21
    6H4P2     HAL2  0.0900  21
     6C5P     CTL2 -0.1800  22
    6H5P1     HAL2  0.0900  22
    6H5P2     HAL2  0.0900  22
     6C6P     CTL2 -0.1800  23
    6H6P1     HAL2  0.0900  23
    6H6P2     HAL2  0.0900  23
     6C7P     CTL2 -0.1800  24
    6H7P1     HAL2  0.0900  24
    6H7P2     HAL2  0.0900  24
     6C8P     CTL3 -0.2700  25
    6H8P1     HAL3  0.0900  25
    6H8P2     HAL3  0.0900  25
    6H8P3     HAL3  0.0900  25
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1  3C1P
     3C1P  3C2P
     3C2P  3C3P
     3C3P  3C4P
     3C4P  3C5P
     3C5P  3C6P
     3C6P  3C7P
     3C7P  3C8P
     3C1P 3H1P1
     3C1P 3H1P2
     3C3P 3H3P1
     3C3P 3H3P2
     3C4P 3H4P1
     3C4P 3H4P2
     3C5P 3H5P1
     3C5P 3H5P2
     3C6P 3H6P1
     3C6P 3H6P2
     3C7P 3H7P1
     3C7P 3H7P2
     3C8P 3H8P1
     3C8P 3H8P2
     3C8P 3H8P3
      5C1   5O1
      5C1   5H1
      5C1   5O5
      5C1   5C2
      5C2   5H2
      5C2   5O2
      5O2  5HO2
      5C2   5C3
      5C3   5H3
      5C3   5O3
      5O3  5HO3
      5C3   5C4
      5C4   5H4
      5C4   5O4
      5O4  5HO4
      5C4   5C5
      5C5   5H5
      5C5   5C6
      5C6  5H61
      5C6  5H62
      5C6   5O6
      5O6  5HO6
      5C5   5O5
      5O1  6C1P
     6C3P  6C4P
     6C4P  6C5P
     6C5P  6C6P
     6C6P  6C7P
     6C7P  6C8P
     6C1P 6H1P1
     6C1P 6H1P2
     6C3P 6H3P1
     6C3P 6H3P2
     6C4P 6H4P1
     6C4P 6H4P2
     6C5P 6H5P1
     6C5P 6H5P2
     6C6P 6H6P1
     6C6P 6H6P2
     6C7P 6H7P1
     6C7P 6H7P2
     6C8P 6H8P1
     6C8P 6H8P2
     6C8P 6H8P3
     3C2P  6C1P
     3C2P  6C3P

[ BOM ]
; octyl-beta-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL3 -0.2700  18
      H81     HAL3  0.0900  18
      H82     HAL3  0.0900  18
      H83     HAL3  0.0900  18
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ BOTG ]
; octyl-beta-D-thioglucoside
  [ atoms ]
      2C1   CC3162  0.1600   1
      2H1     HCA1  0.0900   1
      2S1    SG311 -0.1000   1
      2C5   CC3163  0.1100   1
      2H5     HCA1  0.0900   1
      2O5   OC3C61 -0.4000   1
      2C2   CC3161  0.1400   2
      2H2     HCA1  0.0900   2
      2O2    OC311 -0.6500   2
     2HO2     HCP1  0.4200   2
      2C3   CC3161  0.1400   3
      2H3     HCA1  0.0900   3
      2O3    OC311 -0.6500   3
     2HO3     HCP1  0.4200   3
      2C4   CC3161  0.1400   4
      2H4     HCA1  0.0900   4
      2O4    OC311 -0.6500   4
     2HO4     HCP1  0.4200   4
      2C6    CC321  0.0500   5
     2H61     HCA2  0.0900   5
     2H62     HCA2  0.0900   5
      2O6    OC311 -0.6500   5
     2HO6     HCP1  0.4200   5
       C1     CTL2 -0.1300   6
      H11     HAL2  0.0900   6
      H12     HAL2  0.0900   6
       C2     CTL2 -0.1800   7
      H21     HAL2  0.0900   7
      H22     HAL2  0.0900   7
       C3     CTL2 -0.1800   8
      H31     HAL2  0.0900   8
      H32     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H41     HAL2  0.0900   9
      H42     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H51     HAL2  0.0900  10
      H52     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H61     HAL2  0.0900  11
      H62     HAL2  0.0900  11
       C7     CTL2 -0.1800  12
      H71     HAL2  0.0900  12
      H72     HAL2  0.0900  12
       C8     CTL3 -0.2700  13
      H81     HAL3  0.0900  13
      H82     HAL3  0.0900  13
      H83     HAL3  0.0900  13
  [ bonds ]
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2O5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ BOTM ]
; octyl-beta-D-thiomaltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.1600   6
      2H1     HCA1  0.0900   6
      2S1    SG311 -0.1000   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2 -0.1300  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL3 -0.2700  18
      H81     HAL3  0.0900  18
      H82     HAL3  0.0900  18
      H83     HAL3  0.0900  18
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ BPPM ]
; 2-Propyl-1-Pentyl-beta-D-Maltopyranoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL1 -0.0900  12
      H21     HAL1  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL3 -0.2700  15
      H51     HAL3  0.0900  15
      H52     HAL3  0.0900  15
      H53     HAL3  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL3 -0.2700  18
      H81     HAL3  0.0900  18
      H82     HAL3  0.0900  18
      H83     HAL3  0.0900  18
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C2    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C2   H21
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C5   H53
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ BTM ]
; Tridecyl-beta-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL2 -0.1800  20
     H101     HAL2  0.0900  20
     H102     HAL2  0.0900  20
      C11     CTL2 -0.1800  21
     H111     HAL2  0.0900  21
     H112     HAL2  0.0900  21
      C12     CTL2 -0.1800  22
     H121     HAL2  0.0900  22
     H122     HAL2  0.0900  22
      C13     CTL3 -0.2700  23
     H131     HAL3  0.0900  23
     H132     HAL3  0.0900  23
     H133     HAL3  0.0900  23
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C12  H121
      C12  H122
      C13  H131
      C13  H132
      C13  H133

[ BUDM ]
; Undecyl-beta-D-maltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2  0.0000  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL2 -0.1800  20
     H101     HAL2  0.0900  20
     H102     HAL2  0.0900  20
      C11     CTL3 -0.2700  21
     H111     HAL3  0.0900  21
     H112     HAL3  0.0900  21
     H113     HAL3  0.0900  21
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C11  H113

[ BUDTM ]
; Undecyl-beta-D-thiomaltoside
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.1600   6
      2H1     HCA1  0.0900   6
      2S1    SG311 -0.1000   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
       C1     CTL2 -0.1300  11
      H11     HAL2  0.0900  11
      H12     HAL2  0.0900  11
       C2     CTL2 -0.1800  12
      H21     HAL2  0.0900  12
      H22     HAL2  0.0900  12
       C3     CTL2 -0.1800  13
      H31     HAL2  0.0900  13
      H32     HAL2  0.0900  13
       C4     CTL2 -0.1800  14
      H41     HAL2  0.0900  14
      H42     HAL2  0.0900  14
       C5     CTL2 -0.1800  15
      H51     HAL2  0.0900  15
      H52     HAL2  0.0900  15
       C6     CTL2 -0.1800  16
      H61     HAL2  0.0900  16
      H62     HAL2  0.0900  16
       C7     CTL2 -0.1800  17
      H71     HAL2  0.0900  17
      H72     HAL2  0.0900  17
       C8     CTL2 -0.1800  18
      H81     HAL2  0.0900  18
      H82     HAL2  0.0900  18
       C9     CTL2 -0.1800  19
      H91     HAL2  0.0900  19
      H92     HAL2  0.0900  19
      C10     CTL2 -0.1800  20
     H101     HAL2  0.0900  20
     H102     HAL2  0.0900  20
      C11     CTL3 -0.2700  21
     H111     HAL3  0.0900  21
     H112     HAL3  0.0900  21
     H113     HAL3  0.0900  21
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2S1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2S1    C1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C11  H111
      C11  H112
      C11  H113

[ C10EG5 ]
; Pentaethylene Glycol Monodecyl Ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H8R     HAL2  0.0900   8
      H8S     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H9R     HAL2  0.0900   9
      H9S     HAL2  0.0900   9
      C10     CTL3 -0.2700  10
     H10R     HAL3  0.0900  10
     H10S     HAL3  0.0900  10
     H10T     HAL3  0.0900  10
      1C1    CC321  0.0000  11
     1H11     HCA2  0.0900  11
     1H12     HCA2  0.0900  11
      1O1    OC301 -0.3600  11
      1C2    CC321  0.0000  12
     1H21     HCA2  0.0900  12
     1H22     HCA2  0.0900  12
      1O2    OC301 -0.3600  12
      2C1    CC321  0.0000  13
     2H11     HCA2  0.0900  13
     2H12     HCA2  0.0900  13
      2C2    CC321  0.0000  14
     2H21     HCA2  0.0900  14
     2H22     HCA2  0.0900  14
      2O2    OC301 -0.3600  14
      3C1    CC321  0.0000  15
     3H11     HCA2  0.0900  15
     3H12     HCA2  0.0900  15
      3C2    CC321  0.0000  16
     3H21     HCA2  0.0900  16
     3H22     HCA2  0.0900  16
      3O2    OC301 -0.3600  16
      4C1    CC321  0.0000  17
     4H11     HCA2  0.0900  17
     4H12     HCA2  0.0900  17
      4C2    CC321  0.0000  18
     4H21     HCA2  0.0900  18
     4H22     HCA2  0.0900  18
      4O2    OC301 -0.3600  18
      5C1    CC321  0.0000  19
     5H11     HCA2  0.0900  19
     5H12     HCA2  0.0900  19
      5C2    CC321  0.0500  20
     5H21     HCA2  0.0900  20
     5H22     HCA2  0.0900  20
      5O2   OC311M -0.6500  20
     5HO2    HCP1M  0.4200  20
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2  5HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10  H10T

[ C10EG6 ]
; Hexaethylene Glycol Monodecyl Ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H8R     HAL2  0.0900   8
      H8S     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H9R     HAL2  0.0900   9
      H9S     HAL2  0.0900   9
      C10     CTL3 -0.2700  10
     H10R     HAL3  0.0900  10
     H10S     HAL3  0.0900  10
     H10T     HAL3  0.0900  10
      1C1    CC321  0.0000  11
     1H11     HCA2  0.0900  11
     1H12     HCA2  0.0900  11
      1O1    OC301 -0.3600  11
      1C2    CC321  0.0000  12
     1H21     HCA2  0.0900  12
     1H22     HCA2  0.0900  12
      1O2    OC301 -0.3600  12
      2C1    CC321  0.0000  13
     2H11     HCA2  0.0900  13
     2H12     HCA2  0.0900  13
      2C2    CC321  0.0000  14
     2H21     HCA2  0.0900  14
     2H22     HCA2  0.0900  14
      2O2    OC301 -0.3600  14
      3C1    CC321  0.0000  15
     3H11     HCA2  0.0900  15
     3H12     HCA2  0.0900  15
      3C2    CC321  0.0000  16
     3H21     HCA2  0.0900  16
     3H22     HCA2  0.0900  16
      3O2    OC301 -0.3600  16
      4C1    CC321  0.0000  17
     4H11     HCA2  0.0900  17
     4H12     HCA2  0.0900  17
      4C2    CC321  0.0000  18
     4H21     HCA2  0.0900  18
     4H22     HCA2  0.0900  18
      4O2    OC301 -0.3600  18
      5C1    CC321  0.0000  19
     5H11     HCA2  0.0900  19
     5H12     HCA2  0.0900  19
      5C2    CC321  0.0000  20
     5H21     HCA2  0.0900  20
     5H22     HCA2  0.0900  20
      5O2    OC301 -0.3600  20
      6C1    CC321  0.0000  21
     6H11     HCA2  0.0900  21
     6H12     HCA2  0.0900  21
      6C2    CC321  0.0500  22
     6H21     HCA2  0.0900  22
     6H22     HCA2  0.0900  22
      6O2   OC311M -0.6500  22
     6HO2    HCP1M  0.4200  22
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2  6HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10  H10T

[ C10EG9 ]
; Polyoxyethylene(9)decyl Ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H8R     HAL2  0.0900   8
      H8S     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H9R     HAL2  0.0900   9
      H9S     HAL2  0.0900   9
      C10     CTL3 -0.2700  10
     H10R     HAL3  0.0900  10
     H10S     HAL3  0.0900  10
     H10T     HAL3  0.0900  10
      1C1    CC321  0.0000  11
     1H11     HCA2  0.0900  11
     1H12     HCA2  0.0900  11
      1O1    OC301 -0.3600  11
      1C2    CC321  0.0000  12
     1H21     HCA2  0.0900  12
     1H22     HCA2  0.0900  12
      1O2    OC301 -0.3600  12
      2C1    CC321  0.0000  13
     2H11     HCA2  0.0900  13
     2H12     HCA2  0.0900  13
      2C2    CC321  0.0000  14
     2H21     HCA2  0.0900  14
     2H22     HCA2  0.0900  14
      2O2    OC301 -0.3600  14
      3C1    CC321  0.0000  15
     3H11     HCA2  0.0900  15
     3H12     HCA2  0.0900  15
      3C2    CC321  0.0000  16
     3H21     HCA2  0.0900  16
     3H22     HCA2  0.0900  16
      3O2    OC301 -0.3600  16
      4C1    CC321  0.0000  17
     4H11     HCA2  0.0900  17
     4H12     HCA2  0.0900  17
      4C2    CC321  0.0000  18
     4H21     HCA2  0.0900  18
     4H22     HCA2  0.0900  18
      4O2    OC301 -0.3600  18
      5C1    CC321  0.0000  19
     5H11     HCA2  0.0900  19
     5H12     HCA2  0.0900  19
      5C2    CC321  0.0000  20
     5H21     HCA2  0.0900  20
     5H22     HCA2  0.0900  20
      5O2    OC301 -0.3600  20
      6C1    CC321  0.0000  21
     6H11     HCA2  0.0900  21
     6H12     HCA2  0.0900  21
      6C2    CC321  0.0000  22
     6H21     HCA2  0.0900  22
     6H22     HCA2  0.0900  22
      6O2    OC301 -0.3600  22
      7C1    CC321  0.0000  23
     7H11     HCA2  0.0900  23
     7H12     HCA2  0.0900  23
      7C2    CC321  0.0000  24
     7H21     HCA2  0.0900  24
     7H22     HCA2  0.0900  24
      7O2    OC301 -0.3600  24
      8C1    CC321  0.0000  25
     8H11     HCA2  0.0900  25
     8H12     HCA2  0.0900  25
      8C2    CC321  0.0000  26
     8H21     HCA2  0.0900  26
     8H22     HCA2  0.0900  26
      8O2    OC301 -0.3600  26
      9C1    CC321  0.0000  27
     9H11     HCA2  0.0900  27
     9H12     HCA2  0.0900  27
      9C2    CC321  0.0500  28
     9H21     HCA2  0.0900  28
     9H22     HCA2  0.0900  28
      9O2   OC311M -0.6500  28
     9HO2    HCP1M  0.4200  28
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2   7C1
      7C1  7H11
      7C1  7H12
      7C1   7C2
      7C2   7O2
      7C2  7H21
      7C2  7H22
      7O2   8C1
      8C1  8H11
      8C1  8H12
      8C1   8C2
      8C2   8O2
      8C2  8H21
      8C2  8H22
      8O2   9C1
      9C1  9H11
      9C1  9H12
      9C1   9C2
      9C2   9O2
      9C2  9H21
      9C2  9H22
      9O2  9HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10  H10T

[ C12DEG ]
; Polyoxyethylene(10)dodecyl ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H8R     HAL2  0.0900   8
      H8S     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H9R     HAL2  0.0900   9
      H9S     HAL2  0.0900   9
      C10     CTL2 -0.1800  10
     H10R     HAL2  0.0900  10
     H10S     HAL2  0.0900  10
      C11     CTL2 -0.1800  11
     H11R     HAL2  0.0900  11
     H11S     HAL2  0.0900  11
      C12     CTL3 -0.2700  12
     H12R     HAL3  0.0900  12
     H12S     HAL3  0.0900  12
     H12T     HAL3  0.0900  12
      1C1    CC321  0.0000  13
     1H11     HCA2  0.0900  13
     1H12     HCA2  0.0900  13
      1O1    OC301 -0.3600  13
      1C2    CC321  0.0000  14
     1H21     HCA2  0.0900  14
     1H22     HCA2  0.0900  14
      1O2    OC301 -0.3600  14
      2C1    CC321  0.0000  15
     2H11     HCA2  0.0900  15
     2H12     HCA2  0.0900  15
      2C2    CC321  0.0000  16
     2H21     HCA2  0.0900  16
     2H22     HCA2  0.0900  16
      2O2    OC301 -0.3600  16
      3C1    CC321  0.0000  17
     3H11     HCA2  0.0900  17
     3H12     HCA2  0.0900  17
      3C2    CC321  0.0000  18
     3H21     HCA2  0.0900  18
     3H22     HCA2  0.0900  18
      3O2    OC301 -0.3600  18
      4C1    CC321  0.0000  19
     4H11     HCA2  0.0900  19
     4H12     HCA2  0.0900  19
      4C2    CC321  0.0000  20
     4H21     HCA2  0.0900  20
     4H22     HCA2  0.0900  20
      4O2    OC301 -0.3600  20
      5C1    CC321  0.0000  21
     5H11     HCA2  0.0900  21
     5H12     HCA2  0.0900  21
      5C2    CC321  0.0000  22
     5H21     HCA2  0.0900  22
     5H22     HCA2  0.0900  22
      5O2    OC301 -0.3600  22
      6C1    CC321  0.0000  23
     6H11     HCA2  0.0900  23
     6H12     HCA2  0.0900  23
      6C2    CC321  0.0000  24
     6H21     HCA2  0.0900  24
     6H22     HCA2  0.0900  24
      6O2    OC301 -0.3600  24
      7C1    CC321  0.0000  25
     7H11     HCA2  0.0900  25
     7H12     HCA2  0.0900  25
      7C2    CC321  0.0000  26
     7H21     HCA2  0.0900  26
     7H22     HCA2  0.0900  26
      7O2    OC301 -0.3600  26
      8C1    CC321  0.0000  27
     8H11     HCA2  0.0900  27
     8H12     HCA2  0.0900  27
      8C2    CC321  0.0000  28
     8H21     HCA2  0.0900  28
     8H22     HCA2  0.0900  28
      8O2    OC301 -0.3600  28
      9C1    CC321  0.0000  29
     9H11     HCA2  0.0900  29
     9H12     HCA2  0.0900  29
      9C2    CC321  0.0000  30
     9H21     HCA2  0.0900  30
     9H22     HCA2  0.0900  30
      9O2    OC301 -0.3600  30
     10C1    CC321  0.0000  31
    10H11     HCA2  0.0900  31
    10H12     HCA2  0.0900  31
     10C2    CC321  0.0500  32
    10H21     HCA2  0.0900  32
    10H22     HCA2  0.0900  32
     10O2   OC311M -0.6500  32
    10HO2    HCP1M  0.4200  32
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2   7C1
      7C1  7H11
      7C1  7H12
      7C1   7C2
      7C2   7O2
      7C2  7H21
      7C2  7H22
      7O2   8C1
      8C1  8H11
      8C1  8H12
      8C1   8C2
      8C2   8O2
      8C2  8H21
      8C2  8H22
      8O2   9C1
      9C1  9H11
      9C1  9H12
      9C1   9C2
      9C2   9O2
      9C2  9H21
      9C2  9H22
      9O2  10C1
     10C1 10H11
     10C1 10H12
     10C1  10C2
     10C2  10O2
     10C2 10H21
     10C2 10H22
     10O2 10HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12  H12T

[ C12EG7 ]
; Heptaethylene glycol monododecyl ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H8R     HAL2  0.0900   8
      H8S     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H9R     HAL2  0.0900   9
      H9S     HAL2  0.0900   9
      C10     CTL2 -0.1800  10
     H10R     HAL2  0.0900  10
     H10S     HAL2  0.0900  10
      C11     CTL2 -0.1800  11
     H11R     HAL2  0.0900  11
     H11S     HAL2  0.0900  11
      C12     CTL3 -0.2700  12
     H12R     HAL3  0.0900  12
     H12S     HAL3  0.0900  12
     H12T     HAL3  0.0900  12
      1C1    CC321  0.0000  13
     1H11     HCA2  0.0900  13
     1H12     HCA2  0.0900  13
      1O1    OC301 -0.3600  13
      1C2    CC321  0.0000  14
     1H21     HCA2  0.0900  14
     1H22     HCA2  0.0900  14
      1O2    OC301 -0.3600  14
      2C1    CC321  0.0000  15
     2H11     HCA2  0.0900  15
     2H12     HCA2  0.0900  15
      2C2    CC321  0.0000  16
     2H21     HCA2  0.0900  16
     2H22     HCA2  0.0900  16
      2O2    OC301 -0.3600  16
      3C1    CC321  0.0000  17
     3H11     HCA2  0.0900  17
     3H12     HCA2  0.0900  17
      3C2    CC321  0.0000  18
     3H21     HCA2  0.0900  18
     3H22     HCA2  0.0900  18
      3O2    OC301 -0.3600  18
      4C1    CC321  0.0000  19
     4H11     HCA2  0.0900  19
     4H12     HCA2  0.0900  19
      4C2    CC321  0.0000  20
     4H21     HCA2  0.0900  20
     4H22     HCA2  0.0900  20
      4O2    OC301 -0.3600  20
      5C1    CC321  0.0000  21
     5H11     HCA2  0.0900  21
     5H12     HCA2  0.0900  21
      5C2    CC321  0.0000  22
     5H21     HCA2  0.0900  22
     5H22     HCA2  0.0900  22
      5O2    OC301 -0.3600  22
      6C1    CC321  0.0000  23
     6H11     HCA2  0.0900  23
     6H12     HCA2  0.0900  23
      6C2    CC321  0.0000  24
     6H21     HCA2  0.0900  24
     6H22     HCA2  0.0900  24
      6O2    OC301 -0.3600  24
      7C1    CC321  0.0000  25
     7H11     HCA2  0.0900  25
     7H12     HCA2  0.0900  25
      7C2    CC321  0.0500  26
     7H21     HCA2  0.0900  26
     7H22     HCA2  0.0900  26
      7O2   OC311M -0.6500  26
     7HO2    HCP1M  0.4200  26
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2   7C1
      7C1  7H11
      7C1  7H12
      7C1   7C2
      7C2   7O2
      7C2  7H21
      7C2  7H22
      7O2  7HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12  H12T

[ C12EG8 ]
; Octaethylene glycol monododecyl ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H8R     HAL2  0.0900   8
      H8S     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H9R     HAL2  0.0900   9
      H9S     HAL2  0.0900   9
      C10     CTL2 -0.1800  10
     H10R     HAL2  0.0900  10
     H10S     HAL2  0.0900  10
      C11     CTL2 -0.1800  11
     H11R     HAL2  0.0900  11
     H11S     HAL2  0.0900  11
      C12     CTL3 -0.2700  12
     H12R     HAL3  0.0900  12
     H12S     HAL3  0.0900  12
     H12T     HAL3  0.0900  12
      1C1    CC321  0.0000  13
     1H11     HCA2  0.0900  13
     1H12     HCA2  0.0900  13
      1O1    OC301 -0.3600  13
      1C2    CC321  0.0000  14
     1H21     HCA2  0.0900  14
     1H22     HCA2  0.0900  14
      1O2    OC301 -0.3600  14
      2C1    CC321  0.0000  15
     2H11     HCA2  0.0900  15
     2H12     HCA2  0.0900  15
      2C2    CC321  0.0000  16
     2H21     HCA2  0.0900  16
     2H22     HCA2  0.0900  16
      2O2    OC301 -0.3600  16
      3C1    CC321  0.0000  17
     3H11     HCA2  0.0900  17
     3H12     HCA2  0.0900  17
      3C2    CC321  0.0000  18
     3H21     HCA2  0.0900  18
     3H22     HCA2  0.0900  18
      3O2    OC301 -0.3600  18
      4C1    CC321  0.0000  19
     4H11     HCA2  0.0900  19
     4H12     HCA2  0.0900  19
      4C2    CC321  0.0000  20
     4H21     HCA2  0.0900  20
     4H22     HCA2  0.0900  20
      4O2    OC301 -0.3600  20
      5C1    CC321  0.0000  21
     5H11     HCA2  0.0900  21
     5H12     HCA2  0.0900  21
      5C2    CC321  0.0000  22
     5H21     HCA2  0.0900  22
     5H22     HCA2  0.0900  22
      5O2    OC301 -0.3600  22
      6C1    CC321  0.0000  23
     6H11     HCA2  0.0900  23
     6H12     HCA2  0.0900  23
      6C2    CC321  0.0000  24
     6H21     HCA2  0.0900  24
     6H22     HCA2  0.0900  24
      6O2    OC301 -0.3600  24
      7C1    CC321  0.0000  25
     7H11     HCA2  0.0900  25
     7H12     HCA2  0.0900  25
      7C2    CC321  0.0000  26
     7H21     HCA2  0.0900  26
     7H22     HCA2  0.0900  26
      7O2    OC301 -0.3600  26
      8C1    CC321  0.0000  27
     8H11     HCA2  0.0900  27
     8H12     HCA2  0.0900  27
      8C2    CC321  0.0500  28
     8H21     HCA2  0.0900  28
     8H22     HCA2  0.0900  28
      8O2   OC311M -0.6500  28
     8HO2    HCP1M  0.4200  28
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2   7C1
      7C1  7H11
      7C1  7H12
      7C1   7C2
      7C2   7O2
      7C2  7H21
      7C2  7H22
      7O2   8C1
      8C1  8H11
      8C1  8H12
      8C1   8C2
      8C2   8O2
      8C2  8H21
      8C2  8H22
      8O2  8HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12  H12T

[ C12EG9 ]
; Polyoxyethylene(9)dodecyl ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H8R     HAL2  0.0900   8
      H8S     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H9R     HAL2  0.0900   9
      H9S     HAL2  0.0900   9
      C10     CTL2 -0.1800  10
     H10R     HAL2  0.0900  10
     H10S     HAL2  0.0900  10
      C11     CTL2 -0.1800  11
     H11R     HAL2  0.0900  11
     H11S     HAL2  0.0900  11
      C12     CTL3 -0.2700  12
     H12R     HAL3  0.0900  12
     H12S     HAL3  0.0900  12
     H12T     HAL3  0.0900  12
      1C1    CC321  0.0000  13
     1H11     HCA2  0.0900  13
     1H12     HCA2  0.0900  13
      1O1    OC301 -0.3600  13
      1C2    CC321  0.0000  14
     1H21     HCA2  0.0900  14
     1H22     HCA2  0.0900  14
      1O2    OC301 -0.3600  14
      2C1    CC321  0.0000  15
     2H11     HCA2  0.0900  15
     2H12     HCA2  0.0900  15
      2C2    CC321  0.0000  16
     2H21     HCA2  0.0900  16
     2H22     HCA2  0.0900  16
      2O2    OC301 -0.3600  16
      3C1    CC321  0.0000  17
     3H11     HCA2  0.0900  17
     3H12     HCA2  0.0900  17
      3C2    CC321  0.0000  18
     3H21     HCA2  0.0900  18
     3H22     HCA2  0.0900  18
      3O2    OC301 -0.3600  18
      4C1    CC321  0.0000  19
     4H11     HCA2  0.0900  19
     4H12     HCA2  0.0900  19
      4C2    CC321  0.0000  20
     4H21     HCA2  0.0900  20
     4H22     HCA2  0.0900  20
      4O2    OC301 -0.3600  20
      5C1    CC321  0.0000  21
     5H11     HCA2  0.0900  21
     5H12     HCA2  0.0900  21
      5C2    CC321  0.0000  22
     5H21     HCA2  0.0900  22
     5H22     HCA2  0.0900  22
      5O2    OC301 -0.3600  22
      6C1    CC321  0.0000  23
     6H11     HCA2  0.0900  23
     6H12     HCA2  0.0900  23
      6C2    CC321  0.0000  24
     6H21     HCA2  0.0900  24
     6H22     HCA2  0.0900  24
      6O2    OC301 -0.3600  24
      7C1    CC321  0.0000  25
     7H11     HCA2  0.0900  25
     7H12     HCA2  0.0900  25
      7C2    CC321  0.0000  26
     7H21     HCA2  0.0900  26
     7H22     HCA2  0.0900  26
      7O2    OC301 -0.3600  26
      8C1    CC321  0.0000  27
     8H11     HCA2  0.0900  27
     8H12     HCA2  0.0900  27
      8C2    CC321  0.0000  28
     8H21     HCA2  0.0900  28
     8H22     HCA2  0.0900  28
      8O2    OC301 -0.3600  28
      9C1    CC321  0.0000  29
     9H11     HCA2  0.0900  29
     9H12     HCA2  0.0900  29
      9C2    CC321  0.0500  30
     9H21     HCA2  0.0900  30
     9H22     HCA2  0.0900  30
      9O2   OC311M -0.6500  30
     9HO2    HCP1M  0.4200  30
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2   7C1
      7C1  7H11
      7C1  7H12
      7C1   7C2
      7C2   7O2
      7C2  7H21
      7C2  7H22
      7O2   8C1
      8C1  8H11
      8C1  8H12
      8C1   8C2
      8C2   8O2
      8C2  8H21
      8C2  8H22
      8O2   9C1
      9C1  9H11
      9C1  9H12
      9C1   9C2
      9C2   9O2
      9C2  9H21
      9C2  9H22
      9O2  9HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12  H12T

[ C13EG8 ]
; Polyoxyethylene(8)tridecyl ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H8R     HAL2  0.0900   8
      H8S     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H9R     HAL2  0.0900   9
      H9S     HAL2  0.0900   9
      C10     CTL2 -0.1800  10
     H10R     HAL2  0.0900  10
     H10S     HAL2  0.0900  10
      C11     CTL2 -0.1800  11
     H11R     HAL2  0.0900  11
     H11S     HAL2  0.0900  11
      C12     CTL2 -0.1800  12
     H12R     HAL2  0.0900  12
     H12S     HAL2  0.0900  12
      C13     CTL3 -0.2700  13
     H13R     HAL3  0.0900  13
     H13S     HAL3  0.0900  13
     H13T     HAL3  0.0900  13
      1C1    CC321  0.0000  14
     1H11     HCA2  0.0900  14
     1H12     HCA2  0.0900  14
      1O1    OC301 -0.3600  14
      1C2    CC321  0.0000  15
     1H21     HCA2  0.0900  15
     1H22     HCA2  0.0900  15
      1O2    OC301 -0.3600  15
      2C1    CC321  0.0000  16
     2H11     HCA2  0.0900  16
     2H12     HCA2  0.0900  16
      2C2    CC321  0.0000  17
     2H21     HCA2  0.0900  17
     2H22     HCA2  0.0900  17
      2O2    OC301 -0.3600  17
      3C1    CC321  0.0000  18
     3H11     HCA2  0.0900  18
     3H12     HCA2  0.0900  18
      3C2    CC321  0.0000  19
     3H21     HCA2  0.0900  19
     3H22     HCA2  0.0900  19
      3O2    OC301 -0.3600  19
      4C1    CC321  0.0000  20
     4H11     HCA2  0.0900  20
     4H12     HCA2  0.0900  20
      4C2    CC321  0.0000  21
     4H21     HCA2  0.0900  21
     4H22     HCA2  0.0900  21
      4O2    OC301 -0.3600  21
      5C1    CC321  0.0000  22
     5H11     HCA2  0.0900  22
     5H12     HCA2  0.0900  22
      5C2    CC321  0.0000  23
     5H21     HCA2  0.0900  23
     5H22     HCA2  0.0900  23
      5O2    OC301 -0.3600  23
      6C1    CC321  0.0000  24
     6H11     HCA2  0.0900  24
     6H12     HCA2  0.0900  24
      6C2    CC321  0.0000  25
     6H21     HCA2  0.0900  25
     6H22     HCA2  0.0900  25
      6O2    OC301 -0.3600  25
      7C1    CC321  0.0000  26
     7H11     HCA2  0.0900  26
     7H12     HCA2  0.0900  26
      7C2    CC321  0.0000  27
     7H21     HCA2  0.0900  27
     7H22     HCA2  0.0900  27
      7O2    OC301 -0.3600  27
      8C1    CC321  0.0000  28
     8H11     HCA2  0.0900  28
     8H12     HCA2  0.0900  28
      8C2    CC321  0.0500  29
     8H21     HCA2  0.0900  29
     8H22     HCA2  0.0900  29
      8O2   OC311M -0.6500  29
     8HO2    HCP1M  0.4200  29
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2   7C1
      7C1  7H11
      7C1  7H12
      7C1   7C2
      7C2   7O2
      7C2  7H21
      7C2  7H22
      7O2   8C1
      8C1  8H11
      8C1  8H12
      8C1   8C2
      8C2   8O2
      8C2  8H21
      8C2  8H22
      8O2  8HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13  H13T

[ C5MNG ]
; CYMAL-5 Neopentyl Glycol, (2,2-bis(3'-cyclohexylpropyl) propane-1,3-bis-β-D-maltopyranoside)
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
     3C1P     CTL2  0.0000  11
    3H1P1     HAL2  0.0900  11
    3H1P2     HAL2  0.0900  11
     3C2P    CC301  0.0000  12
     3C3P     CTL2 -0.1800  13
    3H3P1     HAL2  0.0900  13
    3H3P2     HAL2  0.0900  13
     3C4P     CTL2 -0.1800  14
    3H4P1     HAL2  0.0900  14
    3H4P2     HAL2  0.0900  14
     3C5P     CTL2 -0.1800  15
    3H5P1     HAL2  0.0900  15
    3H5P2     HAL2  0.0900  15
     3C1A   CC311C -0.0900  16
     3H1A     HCA1  0.0900  16
     3C2A   CC321C -0.1800  17
     3H2A     HCA2  0.0900  17
     3H2B     HCA2  0.0900  17
     3C3A   CC321C -0.1800  18
     3H3A     HCA2  0.0900  18
     3H3B     HCA2  0.0900  18
     3C4A   CC321C -0.1800  19
     3H4A     HCA2  0.0900  19
     3H4B     HCA2  0.0900  19
     3C5A   CC321C -0.1800  20
     3H5A     HCA2  0.0900  20
     3H5B     HCA2  0.0900  20
     3C6A   CC321C -0.1800  21
     3H6A     HCA2  0.0900  21
     3H6B     HCA2  0.0900  21
      4C1   CC3162  0.2900  22
      4H1     HCA1  0.0900  22
      4C5   CC3163  0.1100  22
      4H5     HCA1  0.0900  22
      4O5   OC3C61 -0.4000  22
      4C2   CC3161  0.1400  23
      4H2     HCA1  0.0900  23
      4O2    OC311 -0.6500  23
     4HO2     HCP1  0.4200  23
      4C3   CC3161  0.1400  24
      4H3     HCA1  0.0900  24
      4O3    OC311 -0.6500  24
     4HO3     HCP1  0.4200  24
      4C4   CC3161  0.1400  25
      4H4     HCA1  0.0900  25
      4O4    OC311 -0.6500  25
     4HO4     HCP1  0.4200  25
      4C6    CC321  0.0500  26
     4H61     HCA2  0.0900  26
     4H62     HCA2  0.0900  26
      4O6    OC311 -0.6500  26
     4HO6     HCP1  0.4200  26
      5C1   CC3162  0.2900  27
      5H1     HCA1  0.0900  27
      5O1    OC301 -0.3600  27
      5C5   CC3163  0.1100  27
      5H5     HCA1  0.0900  27
      5O5   OC3C61 -0.4000  27
      5C2   CC3161  0.1400  28
      5H2     HCA1  0.0900  28
      5O2    OC311 -0.6500  28
     5HO2     HCP1  0.4200  28
      5C3   CC3161  0.1400  29
      5H3     HCA1  0.0900  29
      5O3    OC311 -0.6500  29
     5HO3     HCP1  0.4200  29
      5C4   CC3161  0.0900  30
      5H4     HCA1  0.0900  30
      5O4    OC301 -0.3600  30
      5C6    CC321  0.0500  31
     5H61     HCA2  0.0900  31
     5H62     HCA2  0.0900  31
      5O6    OC311 -0.6500  31
     5HO6     HCP1  0.4200  31
     6C1P     CTL2  0.0000  32
    6H1P1     HAL2  0.0900  32
    6H1P2     HAL2  0.0900  32
     6C3P     CTL2 -0.1800  33
    6H3P1     HAL2  0.0900  33
    6H3P2     HAL2  0.0900  33
     6C4P     CTL2 -0.1800  34
    6H4P1     HAL2  0.0900  34
    6H4P2     HAL2  0.0900  34
     6C5P     CTL2 -0.1800  35
    6H5P1     HAL2  0.0900  35
    6H5P2     HAL2  0.0900  35
     6C1A   CC311C -0.0900  36
     6H1A     HCA1  0.0900  36
     6C2A   CC321C -0.1800  37
     6H2A     HCA2  0.0900  37
     6H2B     HCA2  0.0900  37
     6C3A   CC321C -0.1800  38
     6H3A     HCA2  0.0900  38
     6H3B     HCA2  0.0900  38
     6C4A   CC321C -0.1800  39
     6H4A     HCA2  0.0900  39
     6H4B     HCA2  0.0900  39
     6C5A   CC321C -0.1800  40
     6H5A     HCA2  0.0900  40
     6H5B     HCA2  0.0900  40
     6C6A   CC321C -0.1800  41
     6H6A     HCA2  0.0900  41
     6H6B     HCA2  0.0900  41
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1  3C1P
     3C1P  3C2P
     3C2P  3C3P
     3C3P  3C4P
     3C4P  3C5P
     3C5P  3C1A
     3C1P 3H1P1
     3C1P 3H1P2
     3C3P 3H3P1
     3C3P 3H3P2
     3C4P 3H4P1
     3C4P 3H4P2
     3C5P 3H5P1
     3C5P 3H5P2
     3C1A  3H1A
     3C1A  3C2A
     3C2A  3H2A
     3C2A  3H2B
     3C2A  3C3A
     3C3A  3H3A
     3C3A  3H3B
     3C3A  3C4A
     3C4A  3H4A
     3C4A  3H4B
     3C4A  3C5A
     3C5A  3H5A
     3C5A  3H5B
     3C5A  3C6A
     3C6A  3H6A
     3C6A  3H6B
     3C6A  3C1A
      4C1   4H1
      4C1   4O5
      4C1   4C2
      4C2   4H2
      4C2   4O2
      4O2  4HO2
      4C2   4C3
      4C3   4H3
      4C3   4O3
      4O3  4HO3
      4C3   4C4
      4C4   4H4
      4C4   4O4
      4O4  4HO4
      4C4   4C5
      4C5   4H5
      4C5   4C6
      4C6  4H61
      4C6  4H62
      4C6   4O6
      4O6  4HO6
      4C5   4O5
      5O4   4C1
      5C1   5O1
      5C1   5H1
      5C1   5O5
      5C1   5C2
      5C2   5H2
      5C2   5O2
      5O2  5HO2
      5C2   5C3
      5C3   5H3
      5C3   5O3
      5O3  5HO3
      5C3   5C4
      5C4   5H4
      5C4   5O4
      5C4   5C5
      5C5   5H5
      5C5   5C6
      5C6  5H61
      5C6  5H62
      5C6   5O6
      5O6  5HO6
      5C5   5O5
      5O1  6C1P
     6C3P  6C4P
     6C4P  6C5P
     6C5P  6C1A
     6C1P 6H1P1
     6C1P 6H1P2
     6C3P 6H3P1
     6C3P 6H3P2
     6C4P 6H4P1
     6C4P 6H4P2
     6C5P 6H5P1
     6C5P 6H5P2
     6C1A  6H1A
     6C1A  6C2A
     6C2A  6H2A
     6C2A  6H2B
     6C2A  6C3A
     6C3A  6H3A
     6C3A  6H3B
     6C3A  6C4A
     6C4A  6H4A
     6C4A  6H4B
     6C4A  6C5A
     6C5A  6H5A
     6C5A  6H5B
     6C5A  6C6A
     6C6A  6H6A
     6C6A  6H6B
     6C6A  6C1A
     3C2P  6C1P
     3C2P  6C3P

[ C6EG3 ]
; Triethylene Glycol Monohexyl Ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL3 -0.2700   6
      H6R     HAL3  0.0900   6
      H6S     HAL3  0.0900   6
      H6T     HAL3  0.0900   6
      1C1    CC321  0.0000   7
     1H11     HCA2  0.0900   7
     1H12     HCA2  0.0900   7
      1O1    OC301 -0.3600   7
      1C2    CC321  0.0000   8
     1H21     HCA2  0.0900   8
     1H22     HCA2  0.0900   8
      1O2    OC301 -0.3600   8
      2C1    CC321  0.0000   9
     2H11     HCA2  0.0900   9
     2H12     HCA2  0.0900   9
      2C2    CC321  0.0000  10
     2H21     HCA2  0.0900  10
     2H22     HCA2  0.0900  10
      2O2    OC301 -0.3600  10
      3C1    CC321  0.0000  11
     3H11     HCA2  0.0900  11
     3H12     HCA2  0.0900  11
      3C2    CC321  0.0500  12
     3H21     HCA2  0.0900  12
     3H22     HCA2  0.0900  12
      3O2   OC311M -0.6500  12
     3HO2    HCP1M  0.4200  12
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2  3HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6   H6T

[ C6EG4 ]
; Tetraethylene Glycol Monohexyl Ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL3 -0.2700   6
      H6R     HAL3  0.0900   6
      H6S     HAL3  0.0900   6
      H6T     HAL3  0.0900   6
      1C1    CC321  0.0000   7
     1H11     HCA2  0.0900   7
     1H12     HCA2  0.0900   7
      1O1    OC301 -0.3600   7
      1C2    CC321  0.0000   8
     1H21     HCA2  0.0900   8
     1H22     HCA2  0.0900   8
      1O2    OC301 -0.3600   8
      2C1    CC321  0.0000   9
     2H11     HCA2  0.0900   9
     2H12     HCA2  0.0900   9
      2C2    CC321  0.0000  10
     2H21     HCA2  0.0900  10
     2H22     HCA2  0.0900  10
      2O2    OC301 -0.3600  10
      3C1    CC321  0.0000  11
     3H11     HCA2  0.0900  11
     3H12     HCA2  0.0900  11
      3C2    CC321  0.0000  12
     3H21     HCA2  0.0900  12
     3H22     HCA2  0.0900  12
      3O2    OC301 -0.3600  12
      4C1    CC321  0.0000  13
     4H11     HCA2  0.0900  13
     4H12     HCA2  0.0900  13
      4C2    CC321  0.0500  14
     4H21     HCA2  0.0900  14
     4H22     HCA2  0.0900  14
      4O2   OC311M -0.6500  14
     4HO2    HCP1M  0.4200  14
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2  4HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6   H6T

[ C6EG5 ]
; Pentaethylene Glycol Monohexyl Ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL3 -0.2700   6
      H6R     HAL3  0.0900   6
      H6S     HAL3  0.0900   6
      H6T     HAL3  0.0900   6
      1C1    CC321  0.0000   7
     1H11     HCA2  0.0900   7
     1H12     HCA2  0.0900   7
      1O1    OC301 -0.3600   7
      1C2    CC321  0.0000   8
     1H21     HCA2  0.0900   8
     1H22     HCA2  0.0900   8
      1O2    OC301 -0.3600   8
      2C1    CC321  0.0000   9
     2H11     HCA2  0.0900   9
     2H12     HCA2  0.0900   9
      2C2    CC321  0.0000  10
     2H21     HCA2  0.0900  10
     2H22     HCA2  0.0900  10
      2O2    OC301 -0.3600  10
      3C1    CC321  0.0000  11
     3H11     HCA2  0.0900  11
     3H12     HCA2  0.0900  11
      3C2    CC321  0.0000  12
     3H21     HCA2  0.0900  12
     3H22     HCA2  0.0900  12
      3O2    OC301 -0.3600  12
      4C1    CC321  0.0000  13
     4H11     HCA2  0.0900  13
     4H12     HCA2  0.0900  13
      4C2    CC321  0.0000  14
     4H21     HCA2  0.0900  14
     4H22     HCA2  0.0900  14
      4O2    OC301 -0.3600  14
      5C1    CC321  0.0000  15
     5H11     HCA2  0.0900  15
     5H12     HCA2  0.0900  15
      5C2    CC321  0.0500  16
     5H21     HCA2  0.0900  16
     5H22     HCA2  0.0900  16
      5O2   OC311M -0.6500  16
     5HO2    HCP1M  0.4200  16
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2  5HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6   H6T

[ C6MNG ]
; CYMAL-6 Neopentyl Glycol ,(2,2-bis(3'-cyclohexylbutyl) propane-1,3-bis-β-D-maltopyranoside)
  [ atoms ]
      1C1   CC3162  0.2900   1
      1H1     HCA1  0.0900   1
      1C5   CC3163  0.1100   1
      1H5     HCA1  0.0900   1
      1O5   OC3C61 -0.4000   1
      1C2   CC3161  0.1400   2
      1H2     HCA1  0.0900   2
      1O2    OC311 -0.6500   2
     1HO2     HCP1  0.4200   2
      1C3   CC3161  0.1400   3
      1H3     HCA1  0.0900   3
      1O3    OC311 -0.6500   3
     1HO3     HCP1  0.4200   3
      1C4   CC3161  0.1400   4
      1H4     HCA1  0.0900   4
      1O4    OC311 -0.6500   4
     1HO4     HCP1  0.4200   4
      1C6    CC321  0.0500   5
     1H61     HCA2  0.0900   5
     1H62     HCA2  0.0900   5
      1O6    OC311 -0.6500   5
     1HO6     HCP1  0.4200   5
      2C1   CC3162  0.2900   6
      2H1     HCA1  0.0900   6
      2O1    OC301 -0.3600   6
      2C5   CC3163  0.1100   6
      2H5     HCA1  0.0900   6
      2O5   OC3C61 -0.4000   6
      2C2   CC3161  0.1400   7
      2H2     HCA1  0.0900   7
      2O2    OC311 -0.6500   7
     2HO2     HCP1  0.4200   7
      2C3   CC3161  0.1400   8
      2H3     HCA1  0.0900   8
      2O3    OC311 -0.6500   8
     2HO3     HCP1  0.4200   8
      2C4   CC3161  0.0900   9
      2H4     HCA1  0.0900   9
      2O4    OC301 -0.3600   9
      2C6    CC321  0.0500  10
     2H61     HCA2  0.0900  10
     2H62     HCA2  0.0900  10
      2O6    OC311 -0.6500  10
     2HO6     HCP1  0.4200  10
     3C1P     CTL2  0.0000  11
    3H1P1     HAL2  0.0900  11
    3H1P2     HAL2  0.0900  11
     3C2P    CC301  0.0000  12
     3C3P     CTL2 -0.1800  13
    3H3P1     HAL2  0.0900  13
    3H3P2     HAL2  0.0900  13
     3C4P     CTL2 -0.1800  14
    3H4P1     HAL2  0.0900  14
    3H4P2     HAL2  0.0900  14
     3C5P     CTL2 -0.1800  15
    3H5P1     HAL2  0.0900  15
    3H5P2     HAL2  0.0900  15
     3C6P     CTL2 -0.1800  16
    3H6P1     HAL2  0.0900  16
    3H6P2     HAL2  0.0900  16
     3C1A   CC311C -0.0900  17
     3H1A     HCA1  0.0900  17
     3C2A   CC321C -0.1800  18
     3H2A     HCA2  0.0900  18
     3H2B     HCA2  0.0900  18
     3C3A   CC321C -0.1800  19
     3H3A     HCA2  0.0900  19
     3H3B     HCA2  0.0900  19
     3C4A   CC321C -0.1800  20
     3H4A     HCA2  0.0900  20
     3H4B     HCA2  0.0900  20
     3C5A   CC321C -0.1800  21
     3H5A     HCA2  0.0900  21
     3H5B     HCA2  0.0900  21
     3C6A   CC321C -0.1800  22
     3H6A     HCA2  0.0900  22
     3H6B     HCA2  0.0900  22
      4C1   CC3162  0.2900  23
      4H1     HCA1  0.0900  23
      4C5   CC3163  0.1100  23
      4H5     HCA1  0.0900  23
      4O5   OC3C61 -0.4000  23
      4C2   CC3161  0.1400  24
      4H2     HCA1  0.0900  24
      4O2    OC311 -0.6500  24
     4HO2     HCP1  0.4200  24
      4C3   CC3161  0.1400  25
      4H3     HCA1  0.0900  25
      4O3    OC311 -0.6500  25
     4HO3     HCP1  0.4200  25
      4C4   CC3161  0.1400  26
      4H4     HCA1  0.0900  26
      4O4    OC311 -0.6500  26
     4HO4     HCP1  0.4200  26
      4C6    CC321  0.0500  27
     4H61     HCA2  0.0900  27
     4H62     HCA2  0.0900  27
      4O6    OC311 -0.6500  27
     4HO6     HCP1  0.4200  27
      5C1   CC3162  0.2900  28
      5H1     HCA1  0.0900  28
      5O1    OC301 -0.3600  28
      5C5   CC3163  0.1100  28
      5H5     HCA1  0.0900  28
      5O5   OC3C61 -0.4000  28
      5C2   CC3161  0.1400  29
      5H2     HCA1  0.0900  29
      5O2    OC311 -0.6500  29
     5HO2     HCP1  0.4200  29
      5C3   CC3161  0.1400  30
      5H3     HCA1  0.0900  30
      5O3    OC311 -0.6500  30
     5HO3     HCP1  0.4200  30
      5C4   CC3161  0.0900  31
      5H4     HCA1  0.0900  31
      5O4    OC301 -0.3600  31
      5C6    CC321  0.0500  32
     5H61     HCA2  0.0900  32
     5H62     HCA2  0.0900  32
      5O6    OC311 -0.6500  32
     5HO6     HCP1  0.4200  32
     6C1P     CTL2  0.0000  33
    6H1P1     HAL2  0.0900  33
    6H1P2     HAL2  0.0900  33
     6C3P     CTL2 -0.1800  34
    6H3P1     HAL2  0.0900  34
    6H3P2     HAL2  0.0900  34
     6C4P     CTL2 -0.1800  35
    6H4P1     HAL2  0.0900  35
    6H4P2     HAL2  0.0900  35
     6C5P     CTL2 -0.1800  36
    6H5P1     HAL2  0.0900  36
    6H5P2     HAL2  0.0900  36
     6C6P     CTL2 -0.1800  37
    6H6P1     HAL2  0.0900  37
    6H6P2     HAL2  0.0900  37
     6C1A   CC311C -0.0900  38
     6H1A     HCA1  0.0900  38
     6C2A   CC321C -0.1800  39
     6H2A     HCA2  0.0900  39
     6H2B     HCA2  0.0900  39
     6C3A   CC321C -0.1800  40
     6H3A     HCA2  0.0900  40
     6H3B     HCA2  0.0900  40
     6C4A   CC321C -0.1800  41
     6H4A     HCA2  0.0900  41
     6H4B     HCA2  0.0900  41
     6C5A   CC321C -0.1800  42
     6H5A     HCA2  0.0900  42
     6H5B     HCA2  0.0900  42
     6C6A   CC321C -0.1800  43
     6H6A     HCA2  0.0900  43
     6H6B     HCA2  0.0900  43
  [ bonds ]
      1C1   1H1
      1C1   1O5
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      2O4   1C1
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6   2O6
      2O6  2HO6
      2C5   2O5
      2O1  3C1P
     3C1P  3C2P
     3C2P  3C3P
     3C3P  3C4P
     3C4P  3C5P
     3C5P  3C6P
     3C6P  3C1A
     3C1P 3H1P1
     3C1P 3H1P2
     3C3P 3H3P1
     3C3P 3H3P2
     3C4P 3H4P1
     3C4P 3H4P2
     3C5P 3H5P1
     3C5P 3H5P2
     3C6P 3H6P1
     3C6P 3H6P2
     3C1A  3H1A
     3C1A  3C2A
     3C2A  3H2A
     3C2A  3H2B
     3C2A  3C3A
     3C3A  3H3A
     3C3A  3H3B
     3C3A  3C4A
     3C4A  3H4A
     3C4A  3H4B
     3C4A  3C5A
     3C5A  3H5A
     3C5A  3H5B
     3C5A  3C6A
     3C6A  3H6A
     3C6A  3H6B
     3C6A  3C1A
      4C1   4H1
      4C1   4O5
      4C1   4C2
      4C2   4H2
      4C2   4O2
      4O2  4HO2
      4C2   4C3
      4C3   4H3
      4C3   4O3
      4O3  4HO3
      4C3   4C4
      4C4   4H4
      4C4   4O4
      4O4  4HO4
      4C4   4C5
      4C5   4H5
      4C5   4C6
      4C6  4H61
      4C6  4H62
      4C6   4O6
      4O6  4HO6
      4C5   4O5
      5O4   4C1
      5C1   5O1
      5C1   5H1
      5C1   5O5
      5C1   5C2
      5C2   5H2
      5C2   5O2
      5O2  5HO2
      5C2   5C3
      5C3   5H3
      5C3   5O3
      5O3  5HO3
      5C3   5C4
      5C4   5H4
      5C4   5O4
      5C4   5C5
      5C5   5H5
      5C5   5C6
      5C6  5H61
      5C6  5H62
      5C6   5O6
      5O6  5HO6
      5C5   5O5
      5O1  6C1P
     6C3P  6C4P
     6C4P  6C5P
     6C5P  6C6P
     6C6P  6C1A
     6C1P 6H1P1
     6C1P 6H1P2
     6C3P 6H3P1
     6C3P 6H3P2
     6C4P 6H4P1
     6C4P 6H4P2
     6C5P 6H5P1
     6C5P 6H5P2
     6C6P 6H6P1
     6C6P 6H6P2
     6C1A  6H1A
     6C1A  6C2A
     6C2A  6H2A
     6C2A  6H2B
     6C2A  6C3A
     6C3A  6H3A
     6C3A  6H3B
     6C3A  6C4A
     6C4A  6H4A
     6C4A  6H4B
     6C4A  6C5A
     6C5A  6H5A
     6C5A  6H5B
     6C5A  6C6A
     6C6A  6H6A
     6C6A  6H6B
     6C6A  6C1A
     3C2P  6C1P
     3C2P  6C3P

[ C7EG4 ]
; Tetraethylene Glycol Monoheptyl Ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL3 -0.2700   7
      H7R     HAL3  0.0900   7
      H7S     HAL3  0.0900   7
      H7T     HAL3  0.0900   7
      1C1    CC321  0.0000   8
     1H11     HCA2  0.0900   8
     1H12     HCA2  0.0900   8
      1O1    OC301 -0.3600   8
      1C2    CC321  0.0000   9
     1H21     HCA2  0.0900   9
     1H22     HCA2  0.0900   9
      1O2    OC301 -0.3600   9
      2C1    CC321  0.0000  10
     2H11     HCA2  0.0900  10
     2H12     HCA2  0.0900  10
      2C2    CC321  0.0000  11
     2H21     HCA2  0.0900  11
     2H22     HCA2  0.0900  11
      2O2    OC301 -0.3600  11
      3C1    CC321  0.0000  12
     3H11     HCA2  0.0900  12
     3H12     HCA2  0.0900  12
      3C2    CC321  0.0000  13
     3H21     HCA2  0.0900  13
     3H22     HCA2  0.0900  13
      3O2    OC301 -0.3600  13
      4C1    CC321  0.0000  14
     4H11     HCA2  0.0900  14
     4H12     HCA2  0.0900  14
      4C2    CC321  0.0500  15
     4H21     HCA2  0.0900  15
     4H22     HCA2  0.0900  15
      4O2   OC311M -0.6500  15
     4HO2    HCP1M  0.4200  15
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2  4HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7   H7T

[ C7EG5 ]
; Pentaethylene Glycol Monoheptyl Ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL3 -0.2700   7
      H7R     HAL3  0.0900   7
      H7S     HAL3  0.0900   7
      H7T     HAL3  0.0900   7
      1C1    CC321  0.0000   8
     1H11     HCA2  0.0900   8
     1H12     HCA2  0.0900   8
      1O1    OC301 -0.3600   8
      1C2    CC321  0.0000   9
     1H21     HCA2  0.0900   9
     1H22     HCA2  0.0900   9
      1O2    OC301 -0.3600   9
      2C1    CC321  0.0000  10
     2H11     HCA2  0.0900  10
     2H12     HCA2  0.0900  10
      2C2    CC321  0.0000  11
     2H21     HCA2  0.0900  11
     2H22     HCA2  0.0900  11
      2O2    OC301 -0.3600  11
      3C1    CC321  0.0000  12
     3H11     HCA2  0.0900  12
     3H12     HCA2  0.0900  12
      3C2    CC321  0.0000  13
     3H21     HCA2  0.0900  13
     3H22     HCA2  0.0900  13
      3O2    OC301 -0.3600  13
      4C1    CC321  0.0000  14
     4H11     HCA2  0.0900  14
     4H12     HCA2  0.0900  14
      4C2    CC321  0.0000  15
     4H21     HCA2  0.0900  15
     4H22     HCA2  0.0900  15
      4O2    OC301 -0.3600  15
      5C1    CC321  0.0000  16
     5H11     HCA2  0.0900  16
     5H12     HCA2  0.0900  16
      5C2    CC321  0.0500  17
     5H21     HCA2  0.0900  17
     5H22     HCA2  0.0900  17
      5O2   OC311M -0.6500  17
     5HO2    HCP1M  0.4200  17
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2  5HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7   H7T

[ C8EG4 ]
; Tetraethylene Glycol Monooctyl Ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL3 -0.2700   8
      H8R     HAL3  0.0900   8
      H8S     HAL3  0.0900   8
      H8T     HAL3  0.0900   8
      1C1    CC321  0.0000   9
     1H11     HCA2  0.0900   9
     1H12     HCA2  0.0900   9
      1O1    OC301 -0.3600   9
      1C2    CC321  0.0000  10
     1H21     HCA2  0.0900  10
     1H22     HCA2  0.0900  10
      1O2    OC301 -0.3600  10
      2C1    CC321  0.0000  11
     2H11     HCA2  0.0900  11
     2H12     HCA2  0.0900  11
      2C2    CC321  0.0000  12
     2H21     HCA2  0.0900  12
     2H22     HCA2  0.0900  12
      2O2    OC301 -0.3600  12
      3C1    CC321  0.0000  13
     3H11     HCA2  0.0900  13
     3H12     HCA2  0.0900  13
      3C2    CC321  0.0000  14
     3H21     HCA2  0.0900  14
     3H22     HCA2  0.0900  14
      3O2    OC301 -0.3600  14
      4C1    CC321  0.0000  15
     4H11     HCA2  0.0900  15
     4H12     HCA2  0.0900  15
      4C2    CC321  0.0500  16
     4H21     HCA2  0.0900  16
     4H22     HCA2  0.0900  16
      4O2   OC311M -0.6500  16
     4HO2    HCP1M  0.4200  16
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2  4HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8   H8T

[ C8EG5 ]
; Pentaethylene Glycol Monooctyl Ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL3 -0.2700   8
      H8R     HAL3  0.0900   8
      H8S     HAL3  0.0900   8
      H8T     HAL3  0.0900   8
      1C1    CC321  0.0000   9
     1H11     HCA2  0.0900   9
     1H12     HCA2  0.0900   9
      1O1    OC301 -0.3600   9
      1C2    CC321  0.0000  10
     1H21     HCA2  0.0900  10
     1H22     HCA2  0.0900  10
      1O2    OC301 -0.3600  10
      2C1    CC321  0.0000  11
     2H11     HCA2  0.0900  11
     2H12     HCA2  0.0900  11
      2C2    CC321  0.0000  12
     2H21     HCA2  0.0900  12
     2H22     HCA2  0.0900  12
      2O2    OC301 -0.3600  12
      3C1    CC321  0.0000  13
     3H11     HCA2  0.0900  13
     3H12     HCA2  0.0900  13
      3C2    CC321  0.0000  14
     3H21     HCA2  0.0900  14
     3H22     HCA2  0.0900  14
      3O2    OC301 -0.3600  14
      4C1    CC321  0.0000  15
     4H11     HCA2  0.0900  15
     4H12     HCA2  0.0900  15
      4C2    CC321  0.0000  16
     4H21     HCA2  0.0900  16
     4H22     HCA2  0.0900  16
      4O2    OC301 -0.3600  16
      5C1    CC321  0.0000  17
     5H11     HCA2  0.0900  17
     5H12     HCA2  0.0900  17
      5C2    CC321  0.0500  18
     5H21     HCA2  0.0900  18
     5H22     HCA2  0.0900  18
      5O2   OC311M -0.6500  18
     5HO2    HCP1M  0.4200  18
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2  5HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8   H8T

[ C8EG6 ]
; Hexaethylene Glycol Monooctyl Ether
  [ atoms ]
       C1     CTL2  0.0000   1
      H1R     HAL2  0.0900   1
      H1S     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL3 -0.2700   8
      H8R     HAL3  0.0900   8
      H8S     HAL3  0.0900   8
      H8T     HAL3  0.0900   8
      1C1    CC321  0.0000   9
     1H11     HCA2  0.0900   9
     1H12     HCA2  0.0900   9
      1O1    OC301 -0.3600   9
      1C2    CC321  0.0000  10
     1H21     HCA2  0.0900  10
     1H22     HCA2  0.0900  10
      1O2    OC301 -0.3600  10
      2C1    CC321  0.0000  11
     2H11     HCA2  0.0900  11
     2H12     HCA2  0.0900  11
      2C2    CC321  0.0000  12
     2H21     HCA2  0.0900  12
     2H22     HCA2  0.0900  12
      2O2    OC301 -0.3600  12
      3C1    CC321  0.0000  13
     3H11     HCA2  0.0900  13
     3H12     HCA2  0.0900  13
      3C2    CC321  0.0000  14
     3H21     HCA2  0.0900  14
     3H22     HCA2  0.0900  14
      3O2    OC301 -0.3600  14
      4C1    CC321  0.0000  15
     4H11     HCA2  0.0900  15
     4H12     HCA2  0.0900  15
      4C2    CC321  0.0000  16
     4H21     HCA2  0.0900  16
     4H22     HCA2  0.0900  16
      4O2    OC301 -0.3600  16
      5C1    CC321  0.0000  17
     5H11     HCA2  0.0900  17
     5H12     HCA2  0.0900  17
      5C2    CC321  0.0000  18
     5H21     HCA2  0.0900  18
     5H22     HCA2  0.0900  18
      5O2    OC301 -0.3600  18
      6C1    CC321  0.0000  19
     6H11     HCA2  0.0900  19
     6H12     HCA2  0.0900  19
      6C2    CC321  0.0500  20
     6H21     HCA2  0.0900  20
     6H22     HCA2  0.0900  20
      6O2   OC311M -0.6500  20
     6HO2    HCP1M  0.4200  20
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2  6HO2
      1O1    C1
       C1   H1R
       C1   H1S
       C1    C2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8   H8T

[ DHEG ]
; Decanoyl-N-Hydroxyethylglucamide
  [ atoms ]
      2C1    CC321  0.0500   1
      2O1   OC311M -0.6500   1
     2HO1     HCP1  0.4200   1
     2H11     HCA2  0.0900   1
     2H12     HCA2  0.0900   1
       NF      NHL -0.4600   2
      2C2    CC321  0.0500   2
     2H21     HCA2  0.0900   2
     2H22     HCA2  0.0900   2
      C1F        C  0.5500   3
       OF        O -0.6000   3
       C2     CTL2 -0.0700   3
      H2R     HAL2  0.0600   3
      H2S     HAL2  0.0600   3
       C3     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
       C4     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
       C5     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
       C6     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
       C7     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
       C8     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
       C9     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
      C10     CTL3 -0.2700  11
     H10R     HAL3  0.0900  11
     H10S     HAL3  0.0900  11
     H10T     HAL3  0.0900  11
      1C1    CC322  0.0500  12
     1H11     HCA2  0.0900  12
     1H12     HCA2  0.0900  12
      1C2    CC312  0.1400  13
      1H2     HCA1  0.0900  13
      1O2    OC311 -0.6500  13
     1HO2     HCP1  0.4200  13
      1C3    CC312  0.1400  14
      1H3     HCA1  0.0900  14
      1O3    OC311 -0.6500  14
     1HO3     HCP1  0.4200  14
      1C4    CC312  0.1400  15
      1H4     HCA1  0.0900  15
      1O4    OC311 -0.6500  15
     1HO4     HCP1  0.4200  15
      1C5    CC312  0.1400  16
      1H5     HCA1  0.0900  16
      1O5    OC311 -0.6500  16
     1HO5     HCP1  0.4200  16
      1C6    CC322  0.0500  17
     1H61     HCA2  0.0900  17
     1H62     HCA2  0.0900  17
      1O6    OC311 -0.6500  17
     1HO6     HCP1  0.4200  17
  [ bonds ]
      2C1   2C2
      2C1   2O1
      2C1  2H11
      2C1  2H12
      2O1  2HO1
      2C2  2H21
      2C2  2H22
       NF   2C2
      1C1    NF
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      1O5  1HO5
       NF   C1F
      C1F    C2
      C1F    OF
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10  H10T

[ DL16PP ]
; [name]
  [ atoms ]
       P2      PG1  1.3400   1
      O22    OG311 -0.7100   1
     HO22     HGP1  0.4400   1
      O23    OG2P1 -0.8600   1
      O24    OG2P1 -0.8600   1
       P1      PG1  1.4600   1
      O12    OG304 -0.6300   1
      O13    OG2P1 -0.8300   1
      O14    OG2P1 -0.8300   1
      O11    OG303 -0.6200   1
       C1    CG321 -0.0800   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG321 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3    CG311 -0.0900   3
       H3     HGA1  0.0900   3
       C4    CG331 -0.2700   4
      H41     HGA3  0.0900   4
      H42     HGA3  0.0900   4
      H43     HGA3  0.0900   4
       C5    CG321 -0.1800   5
      H51     HGA2  0.0900   5
      H52     HGA2  0.0900   5
      C1A    CG321 -0.1800   6
     H1A1     HGA2  0.0900   6
     H1A2     HGA2  0.0900   6
      C1B    CG2D1 -0.1500   7
      H1B     HGA4  0.1500   7
      C1C    CG2D1  0.0000   8
      C1D    CG331 -0.2700   9
     H1D1     HGA3  0.0900   9
     H1D2     HGA3  0.0900   9
     H1D3     HGA3  0.0900   9
      C1E    CG321 -0.1800  10
     H1E1     HGA2  0.0900  10
     H1E2     HGA2  0.0900  10
      C2A    CG321 -0.1800  11
     H2A1     HGA2  0.0900  11
     H2A2     HGA2  0.0900  11
      C2B    CG2D1 -0.1500  12
      H2B     HGA4  0.1500  12
      C2C    CG2D1  0.0000  13
      C2D    CG331 -0.2700  14
     H2D1     HGA3  0.0900  14
     H2D2     HGA3  0.0900  14
     H2D3     HGA3  0.0900  14
      C2E    CG321 -0.1800  15
     H2E1     HGA2  0.0900  15
     H2E2     HGA2  0.0900  15
      C3A    CG321 -0.1800  16
     H3A1     HGA2  0.0900  16
     H3A2     HGA2  0.0900  16
      C3B    CG2D1 -0.1500  17
      H3B     HGA4  0.1500  17
      C3C    CG2D1  0.0000  18
      C3D    CG331 -0.2700  19
     H3D1     HGA3  0.0900  19
     H3D2     HGA3  0.0900  19
     H3D3     HGA3  0.0900  19
      C3E    CG321 -0.1800  20
     H3E1     HGA2  0.0900  20
     H3E2     HGA2  0.0900  20
      C4A    CG321 -0.1800  21
     H4A1     HGA2  0.0900  21
     H4A2     HGA2  0.0900  21
      C4B    CG2D1 -0.1500  22
      H4B     HGA4  0.1500  22
      C4C    CG2D1  0.0000  23
      C4D    CG331 -0.2700  24
     H4D1     HGA3  0.0900  24
     H4D2     HGA3  0.0900  24
     H4D3     HGA3  0.0900  24
      C4E    CG321 -0.1800  25
     H4E1     HGA2  0.0900  25
     H4E2     HGA2  0.0900  25
      C5A    CG321 -0.1800  26
     H5A1     HGA2  0.0900  26
     H5A2     HGA2  0.0900  26
      C5B    CG2D1 -0.1500  27
      H5B     HGA4  0.1500  27
      C5C    CG2D1  0.0000  28
      C5D    CG331 -0.2700  29
     H5D1     HGA3  0.0900  29
     H5D2     HGA3  0.0900  29
     H5D3     HGA3  0.0900  29
      C5E    CG321 -0.1800  30
     H5E1     HGA2  0.0900  30
     H5E2     HGA2  0.0900  30
      C6A    CG321 -0.1800  31
     H6A1     HGA2  0.0900  31
     H6A2     HGA2  0.0900  31
      C6B    CG2D1 -0.1500  32
      H6B     HGA4  0.1500  32
      C6C    CG2D1  0.0000  33
      C6D    CG331 -0.2700  34
     H6D1     HGA3  0.0900  34
     H6D2     HGA3  0.0900  34
     H6D3     HGA3  0.0900  34
      C6E    CG321 -0.1800  35
     H6E1     HGA2  0.0900  35
     H6E2     HGA2  0.0900  35
      C7A    CG321 -0.1800  36
     H7A1     HGA2  0.0900  36
     H7A2     HGA2  0.0900  36
      C7B    CG2D1 -0.1500  37
      H7B     HGA4  0.1500  37
      C7C    CG2D1  0.0000  38
      C7D    CG331 -0.2700  39
     H7D1     HGA3  0.0900  39
     H7D2     HGA3  0.0900  39
     H7D3     HGA3  0.0900  39
      C7E    CG321 -0.1800  40
     H7E1     HGA2  0.0900  40
     H7E2     HGA2  0.0900  40
      C8A    CG321 -0.1800  41
     H8A1     HGA2  0.0900  41
     H8A2     HGA2  0.0900  41
      C8B    CG2D1 -0.1500  42
      H8B     HGA4  0.1500  42
      C8C    CG2D1  0.0000  43
      C8D    CG331 -0.2700  44
     H8D1     HGA3  0.0900  44
     H8D2     HGA3  0.0900  44
     H8D3     HGA3  0.0900  44
      C8E    CG321 -0.1800  45
     H8E1     HGA2  0.0900  45
     H8E2     HGA2  0.0900  45
      C9A    CG321 -0.1800  46
     H9A1     HGA2  0.0900  46
     H9A2     HGA2  0.0900  46
      C9B    CG2D1 -0.1500  47
      H9B     HGA4  0.1500  47
      C9C    CG2D1  0.0000  48
      C9D    CG331 -0.2700  49
     H9D1     HGA3  0.0900  49
     H9D2     HGA3  0.0900  49
     H9D3     HGA3  0.0900  49
      C9E    CG321 -0.1800  50
     H9E1     HGA2  0.0900  50
     H9E2     HGA2  0.0900  50
     C10A    CG321 -0.1800  51
    H10A1     HGA2  0.0900  51
    H10A2     HGA2  0.0900  51
     C10B    CG2D1 -0.1500  52
     H10B     HGA4  0.1500  52
     C10C    CG2D1  0.0000  53
     C10D    CG331 -0.2700  54
    H10D1     HGA3  0.0900  54
    H10D2     HGA3  0.0900  54
    H10D3     HGA3  0.0900  54
     C10E    CG321 -0.1800  55
    H10E1     HGA2  0.0900  55
    H10E2     HGA2  0.0900  55
     C11A    CG321 -0.1800  56
    H11A1     HGA2  0.0900  56
    H11A2     HGA2  0.0900  56
     C11B    CG2D1 -0.1500  57
     H11B     HGA4  0.1500  57
     C11C    CG2D1  0.0000  58
     C11D    CG331 -0.2700  59
    H11D1     HGA3  0.0900  59
    H11D2     HGA3  0.0900  59
    H11D3     HGA3  0.0900  59
     C11E    CG321 -0.1800  60
    H11E1     HGA2  0.0900  60
    H11E2     HGA2  0.0900  60
     C12A    CG321 -0.1800  61
    H12A1     HGA2  0.0900  61
    H12A2     HGA2  0.0900  61
     C12B    CG2D1 -0.1500  62
     H12B     HGA4  0.1500  62
     C12C    CG2D1  0.0000  63
     C12D    CG331 -0.2700  64
    H12D1     HGA3  0.0900  64
    H12D2     HGA3  0.0900  64
    H12D3     HGA3  0.0900  64
     C12E    CG321 -0.1800  65
    H12E1     HGA2  0.0900  65
    H12E2     HGA2  0.0900  65
     C13A    CG321 -0.1800  66
    H13A1     HGA2  0.0900  66
    H13A2     HGA2  0.0900  66
     C13B    CG2D1 -0.1500  67
     H13B     HGA4  0.1500  67
     C13C    CG2D1  0.0000  68
     C13D    CG331 -0.2700  69
    H13D1     HGA3  0.0900  69
    H13D2     HGA3  0.0900  69
    H13D3     HGA3  0.0900  69
     C13E    CG321 -0.1800  70
    H13E1     HGA2  0.0900  70
    H13E2     HGA2  0.0900  70
     C14A    CG321 -0.1800  71
    H14A1     HGA2  0.0900  71
    H14A2     HGA2  0.0900  71
     C14B    CG2D1 -0.1500  72
     H14B     HGA4  0.1500  72
     C14C    CG2D1  0.0000  73
     C14D    CG331 -0.2700  74
    H14D1     HGA3  0.0900  74
    H14D2     HGA3  0.0900  74
    H14D3     HGA3  0.0900  74
     C14E    CG321 -0.1800  75
    H14E1     HGA2  0.0900  75
    H14E2     HGA2  0.0900  75
     C15A    CG321 -0.1800  76
    H15A1     HGA2  0.0900  76
    H15A2     HGA2  0.0900  76
     C15B    CG2D1 -0.1500  77
     H15B     HGA4  0.1500  77
     C15C    CG2D1  0.0000  78
     C15D    CG331 -0.2700  79
    H15D1     HGA3  0.0900  79
    H15D2     HGA3  0.0900  79
    H15D3     HGA3  0.0900  79
     C15E    CG331 -0.2700  80
    H15E1     HGA3  0.0900  80
    H15E2     HGA3  0.0900  80
    H15E3     HGA3  0.0900  80
  [ bonds ]
      O22  HO22
       P2   O22
       P2   O23
       P2   O24
       P2   O12
       P1   O12
       P1   O13
       P1   O14
       P1   O11
      O11    C1
       C1    C2
       C2    C3
       C3    C4
       C3    C5
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3    H3
       C4   H41
       C4   H42
       C4   H43
       C5   H51
       C5   H52
       C5   C1A
      C1A   C1B
      C1C   C1D
      C1C   C1E
      C1B   C1C
      C1A  H1A1
      C1A  H1A2
      C1B   H1B
      C1D  H1D1
      C1D  H1D2
      C1D  H1D3
      C1E  H1E1
      C1E  H1E2
      C1E   C2A
      C2A   C2B
      C2C   C2D
      C2C   C2E
      C2B   C2C
      C2A  H2A1
      C2A  H2A2
      C2B   H2B
      C2D  H2D1
      C2D  H2D2
      C2D  H2D3
      C2E  H2E1
      C2E  H2E2
      C2E   C3A
      C3A   C3B
      C3C   C3D
      C3C   C3E
      C3B   C3C
      C3A  H3A1
      C3A  H3A2
      C3B   H3B
      C3D  H3D1
      C3D  H3D2
      C3D  H3D3
      C3E  H3E1
      C3E  H3E2
      C3E   C4A
      C4A   C4B
      C4C   C4D
      C4C   C4E
      C4B   C4C
      C4A  H4A1
      C4A  H4A2
      C4B   H4B
      C4D  H4D1
      C4D  H4D2
      C4D  H4D3
      C4E  H4E1
      C4E  H4E2
      C4E   C5A
      C5A   C5B
      C5C   C5D
      C5C   C5E
      C5B   C5C
      C5A  H5A1
      C5A  H5A2
      C5B   H5B
      C5D  H5D1
      C5D  H5D2
      C5D  H5D3
      C5E  H5E1
      C5E  H5E2
      C5E   C6A
      C6A   C6B
      C6C   C6D
      C6C   C6E
      C6B   C6C
      C6A  H6A1
      C6A  H6A2
      C6B   H6B
      C6D  H6D1
      C6D  H6D2
      C6D  H6D3
      C6E  H6E1
      C6E  H6E2
      C6E   C7A
      C7A   C7B
      C7C   C7D
      C7C   C7E
      C7B   C7C
      C7A  H7A1
      C7A  H7A2
      C7B   H7B
      C7D  H7D1
      C7D  H7D2
      C7D  H7D3
      C7E  H7E1
      C7E  H7E2
      C7E   C8A
      C8A   C8B
      C8C   C8D
      C8C   C8E
      C8B   C8C
      C8A  H8A1
      C8A  H8A2
      C8B   H8B
      C8D  H8D1
      C8D  H8D2
      C8D  H8D3
      C8E  H8E1
      C8E  H8E2
      C8E   C9A
      C9A   C9B
      C9C   C9D
      C9C   C9E
      C9B   C9C
      C9A  H9A1
      C9A  H9A2
      C9B   H9B
      C9D  H9D1
      C9D  H9D2
      C9D  H9D3
      C9E  H9E1
      C9E  H9E2
      C9E  C10A
     C10A  C10B
     C10C  C10D
     C10C  C10E
     C10B  C10C
     C10A H10A1
     C10A H10A2
     C10B  H10B
     C10D H10D1
     C10D H10D2
     C10D H10D3
     C10E H10E1
     C10E H10E2
     C10E  C11A
     C11A  C11B
     C11C  C11D
     C11C  C11E
     C11B  C11C
     C11A H11A1
     C11A H11A2
     C11B  H11B
     C11D H11D1
     C11D H11D2
     C11D H11D3
     C11E H11E1
     C11E H11E2
     C11E  C12A
     C12A  C12B
     C12C  C12D
     C12C  C12E
     C12B  C12C
     C12A H12A1
     C12A H12A2
     C12B  H12B
     C12D H12D1
     C12D H12D2
     C12D H12D3
     C12E H12E1
     C12E H12E2
     C12E  C13A
     C13A  C13B
     C13C  C13D
     C13C  C13E
     C13B  C13C
     C13A H13A1
     C13A H13A2
     C13B  H13B
     C13D H13D1
     C13D H13D2
     C13D H13D3
     C13E H13E1
     C13E H13E2
     C13E  C14A
     C14A  C14B
     C14C  C14D
     C14C  C14E
     C14B  C14C
     C14A H14A1
     C14A H14A2
     C14B  H14B
     C14D H14D1
     C14D H14D2
     C14D H14D3
     C14E H14E1
     C14E H14E2
     C14E  C15A
     C15A  C15B
     C15C  C15D
     C15C  C15E
     C15B  C15C
     C15A H15A1
     C15A H15A2
     C15B  H15B
     C15D H15D1
     C15D H15D2
     C15D H15D3
     C15E H15E1
     C15E H15E2
     C15E H15E3

[ DL19PP ]
; [name]
  [ atoms ]
       P2      PG1  1.3400   1
      O22    OG311 -0.7100   1
     HO22     HGP1  0.4400   1
      O23    OG2P1 -0.8600   1
      O24    OG2P1 -0.8600   1
       P1      PG1  1.4600   1
      O12    OG304 -0.6300   1
      O13    OG2P1 -0.8300   1
      O14    OG2P1 -0.8300   1
      O11    OG303 -0.6200   1
      C1A    CG321 -0.0800   1
     H1A1     HGA2  0.0900   1
     H1A2     HGA2  0.0900   1
      C1B    CG321 -0.1800   2
     H1B1     HGA2  0.0900   2
     H1B2     HGA2  0.0900   2
      C1C    CG311 -0.0900   3
      H1C     HGA1  0.0900   3
      C1D    CG331 -0.2700   4
     H1D1     HGA3  0.0900   4
     H1D2     HGA3  0.0900   4
     H1D3     HGA3  0.0900   4
      C1E    CG321 -0.1800   5
     H1E1     HGA2  0.0900   5
     H1E2     HGA2  0.0900   5
      C2A    CG321 -0.1800   6
     H2A1     HGA2  0.0900   6
     H2A2     HGA2  0.0900   6
      C2B    CG2D1 -0.1500   7
      H2B     HGA4  0.1500   7
      C2C    CG2D1  0.0000   8
      C2D    CG331 -0.2700   9
     H2D1     HGA3  0.0900   9
     H2D2     HGA3  0.0900   9
     H2D3     HGA3  0.0900   9
      C2E    CG321 -0.1800  10
     H2E1     HGA2  0.0900  10
     H2E2     HGA2  0.0900  10
      C3A    CG321 -0.1800  11
     H3A1     HGA2  0.0900  11
     H3A2     HGA2  0.0900  11
      C3B    CG2D1 -0.1500  12
      H3B     HGA4  0.1500  12
      C3C    CG2D1  0.0000  13
      C3D    CG331 -0.2700  14
     H3D1     HGA3  0.0900  14
     H3D2     HGA3  0.0900  14
     H3D3     HGA3  0.0900  14
      C3E    CG321 -0.1800  15
     H3E1     HGA2  0.0900  15
     H3E2     HGA2  0.0900  15
      C4A    CG321 -0.1800  16
     H4A1     HGA2  0.0900  16
     H4A2     HGA2  0.0900  16
      C4B    CG2D1 -0.1500  17
      H4B     HGA4  0.1500  17
      C4C    CG2D1  0.0000  18
      C4D    CG331 -0.2700  19
     H4D1     HGA3  0.0900  19
     H4D2     HGA3  0.0900  19
     H4D3     HGA3  0.0900  19
      C4E    CG321 -0.1800  20
     H4E1     HGA2  0.0900  20
     H4E2     HGA2  0.0900  20
      C5A    CG321 -0.1800  21
     H5A1     HGA2  0.0900  21
     H5A2     HGA2  0.0900  21
      C5B    CG2D1 -0.1500  22
      H5B     HGA4  0.1500  22
      C5C    CG2D1  0.0000  23
      C5D    CG331 -0.2700  24
     H5D1     HGA3  0.0900  24
     H5D2     HGA3  0.0900  24
     H5D3     HGA3  0.0900  24
      C5E    CG321 -0.1800  25
     H5E1     HGA2  0.0900  25
     H5E2     HGA2  0.0900  25
      C6A    CG321 -0.1800  26
     H6A1     HGA2  0.0900  26
     H6A2     HGA2  0.0900  26
      C6B    CG2D1 -0.1500  27
      H6B     HGA4  0.1500  27
      C6C    CG2D1  0.0000  28
      C6D    CG331 -0.2700  29
     H6D1     HGA3  0.0900  29
     H6D2     HGA3  0.0900  29
     H6D3     HGA3  0.0900  29
      C6E    CG321 -0.1800  30
     H6E1     HGA2  0.0900  30
     H6E2     HGA2  0.0900  30
      C7A    CG321 -0.1800  31
     H7A1     HGA2  0.0900  31
     H7A2     HGA2  0.0900  31
      C7B    CG2D1 -0.1500  32
      H7B     HGA4  0.1500  32
      C7C    CG2D1  0.0000  33
      C7D    CG331 -0.2700  34
     H7D1     HGA3  0.0900  34
     H7D2     HGA3  0.0900  34
     H7D3     HGA3  0.0900  34
      C7E    CG321 -0.1800  35
     H7E1     HGA2  0.0900  35
     H7E2     HGA2  0.0900  35
      C8A    CG321 -0.1800  36
     H8A1     HGA2  0.0900  36
     H8A2     HGA2  0.0900  36
      C8B    CG2D1 -0.1500  37
      H8B     HGA4  0.1500  37
      C8C    CG2D1  0.0000  38
      C8D    CG331 -0.2700  39
     H8D1     HGA3  0.0900  39
     H8D2     HGA3  0.0900  39
     H8D3     HGA3  0.0900  39
      C8E    CG321 -0.1800  40
     H8E1     HGA2  0.0900  40
     H8E2     HGA2  0.0900  40
      C9A    CG321 -0.1800  41
     H9A1     HGA2  0.0900  41
     H9A2     HGA2  0.0900  41
      C9B    CG2D1 -0.1500  42
      H9B     HGA4  0.1500  42
      C9C    CG2D1  0.0000  43
      C9D    CG331 -0.2700  44
     H9D1     HGA3  0.0900  44
     H9D2     HGA3  0.0900  44
     H9D3     HGA3  0.0900  44
      C9E    CG321 -0.1800  45
     H9E1     HGA2  0.0900  45
     H9E2     HGA2  0.0900  45
     C10A    CG321 -0.1800  46
    H10A1     HGA2  0.0900  46
    H10A2     HGA2  0.0900  46
     C10B    CG2D1 -0.1500  47
     H10B     HGA4  0.1500  47
     C10C    CG2D1  0.0000  48
     C10D    CG331 -0.2700  49
    H10D1     HGA3  0.0900  49
    H10D2     HGA3  0.0900  49
    H10D3     HGA3  0.0900  49
     C10E    CG321 -0.1800  50
    H10E1     HGA2  0.0900  50
    H10E2     HGA2  0.0900  50
     C11A    CG321 -0.1800  51
    H11A1     HGA2  0.0900  51
    H11A2     HGA2  0.0900  51
     C11B    CG2D1 -0.1500  52
     H11B     HGA4  0.1500  52
     C11C    CG2D1  0.0000  53
     C11D    CG331 -0.2700  54
    H11D1     HGA3  0.0900  54
    H11D2     HGA3  0.0900  54
    H11D3     HGA3  0.0900  54
     C11E    CG321 -0.1800  55
    H11E1     HGA2  0.0900  55
    H11E2     HGA2  0.0900  55
     C12A    CG321 -0.1800  56
    H12A1     HGA2  0.0900  56
    H12A2     HGA2  0.0900  56
     C12B    CG2D1 -0.1500  57
     H12B     HGA4  0.1500  57
     C12C    CG2D1  0.0000  58
     C12D    CG331 -0.2700  59
    H12D1     HGA3  0.0900  59
    H12D2     HGA3  0.0900  59
    H12D3     HGA3  0.0900  59
     C12E    CG321 -0.1800  60
    H12E1     HGA2  0.0900  60
    H12E2     HGA2  0.0900  60
     C13A    CG321 -0.1800  61
    H13A1     HGA2  0.0900  61
    H13A2     HGA2  0.0900  61
     C13B    CG2D1 -0.1500  62
     H13B     HGA4  0.1500  62
     C13C    CG2D1  0.0000  63
     C13D    CG331 -0.2700  64
    H13D1     HGA3  0.0900  64
    H13D2     HGA3  0.0900  64
    H13D3     HGA3  0.0900  64
     C13E    CG321 -0.1800  65
    H13E1     HGA2  0.0900  65
    H13E2     HGA2  0.0900  65
     C14A    CG321 -0.1800  66
    H14A1     HGA2  0.0900  66
    H14A2     HGA2  0.0900  66
     C14B    CG2D1 -0.1500  67
     H14B     HGA4  0.1500  67
     C14C    CG2D1  0.0000  68
     C14D    CG331 -0.2700  69
    H14D1     HGA3  0.0900  69
    H14D2     HGA3  0.0900  69
    H14D3     HGA3  0.0900  69
     C14E    CG321 -0.1800  70
    H14E1     HGA2  0.0900  70
    H14E2     HGA2  0.0900  70
     C15A    CG321 -0.1800  71
    H15A1     HGA2  0.0900  71
    H15A2     HGA2  0.0900  71
     C15B    CG2D1 -0.1500  72
     H15B     HGA4  0.1500  72
     C15C    CG2D1  0.0000  73
     C15D    CG331 -0.2700  74
    H15D1     HGA3  0.0900  74
    H15D2     HGA3  0.0900  74
    H15D3     HGA3  0.0900  74
     C15E    CG321 -0.1800  75
    H15E1     HGA2  0.0900  75
    H15E2     HGA2  0.0900  75
     C16A    CG321 -0.1800  76
    H16A1     HGA2  0.0900  76
    H16A2     HGA2  0.0900  76
     C16B    CG2D1 -0.1500  77
     H16B     HGA4  0.1500  77
     C16C    CG2D1  0.0000  78
     C16D    CG331 -0.2700  79
    H16D1     HGA3  0.0900  79
    H16D2     HGA3  0.0900  79
    H16D3     HGA3  0.0900  79
     C16E    CG321 -0.1800  80
    H16E1     HGA2  0.0900  80
    H16E2     HGA2  0.0900  80
     C17A    CG321 -0.1800  81
    H17A1     HGA2  0.0900  81
    H17A2     HGA2  0.0900  81
     C17B    CG2D1 -0.1500  82
     H17B     HGA4  0.1500  82
     C17C    CG2D1  0.0000  83
     C17D    CG331 -0.2700  84
    H17D1     HGA3  0.0900  84
    H17D2     HGA3  0.0900  84
    H17D3     HGA3  0.0900  84
     C17E    CG321 -0.1800  85
    H17E1     HGA2  0.0900  85
    H17E2     HGA2  0.0900  85
     C18A    CG321 -0.1800  86
    H18A1     HGA2  0.0900  86
    H18A2     HGA2  0.0900  86
     C18B    CG2D1 -0.1500  87
     H18B     HGA4  0.1500  87
     C18C    CG2D1  0.0000  88
     C18D    CG331 -0.2700  89
    H18D1     HGA3  0.0900  89
    H18D2     HGA3  0.0900  89
    H18D3     HGA3  0.0900  89
     C18E    CG321 -0.1800  90
    H18E1     HGA2  0.0900  90
    H18E2     HGA2  0.0900  90
     C19A    CG321 -0.1800  91
    H19A1     HGA2  0.0900  91
    H19A2     HGA2  0.0900  91
     C19B    CG2D1 -0.1500  92
     H19B     HGA4  0.1500  92
     C19C    CG2D1  0.0000  93
     C19D    CG331 -0.2700  94
    H19D1     HGA3  0.0900  94
    H19D2     HGA3  0.0900  94
    H19D3     HGA3  0.0900  94
     C19E    CG331 -0.2700  95
    H19E1     HGA3  0.0900  95
    H19E2     HGA3  0.0900  95
    H19E3     HGA3  0.0900  95
  [ bonds ]
      O22  HO22
       P2   O22
       P2   O23
       P2   O24
       P2   O12
       P1   O12
       P1   O13
       P1   O14
       P1   O11
      O11   C1A
      C1A   C1B
      C1B   C1C
      C1C   C1D
      C1C   C1E
      C1A  H1A1
      C1A  H1A2
      C1B  H1B1
      C1B  H1B2
      C1C   H1C
      C1D  H1D1
      C1D  H1D2
      C1D  H1D3
      C1E  H1E1
      C1E  H1E2
      C1E   C2A
      C2A   C2B
      C2C   C2D
      C2C   C2E
      C2B   C2C
      C2A  H2A1
      C2A  H2A2
      C2B   H2B
      C2D  H2D1
      C2D  H2D2
      C2D  H2D3
      C2E  H2E1
      C2E  H2E2
      C2E   C3A
      C3A   C3B
      C3C   C3D
      C3C   C3E
      C3B   C3C
      C3A  H3A1
      C3A  H3A2
      C3B   H3B
      C3D  H3D1
      C3D  H3D2
      C3D  H3D3
      C3E  H3E1
      C3E  H3E2
      C3E   C4A
      C4A   C4B
      C4C   C4D
      C4C   C4E
      C4B   C4C
      C4A  H4A1
      C4A  H4A2
      C4B   H4B
      C4D  H4D1
      C4D  H4D2
      C4D  H4D3
      C4E  H4E1
      C4E  H4E2
      C4E   C5A
      C5A   C5B
      C5C   C5D
      C5C   C5E
      C5B   C5C
      C5A  H5A1
      C5A  H5A2
      C5B   H5B
      C5D  H5D1
      C5D  H5D2
      C5D  H5D3
      C5E  H5E1
      C5E  H5E2
      C5E   C6A
      C6A   C6B
      C6C   C6D
      C6C   C6E
      C6B   C6C
      C6A  H6A1
      C6A  H6A2
      C6B   H6B
      C6D  H6D1
      C6D  H6D2
      C6D  H6D3
      C6E  H6E1
      C6E  H6E2
      C6E   C7A
      C7A   C7B
      C7C   C7D
      C7C   C7E
      C7B   C7C
      C7A  H7A1
      C7A  H7A2
      C7B   H7B
      C7D  H7D1
      C7D  H7D2
      C7D  H7D3
      C7E  H7E1
      C7E  H7E2
      C7E   C8A
      C8A   C8B
      C8C   C8D
      C8C   C8E
      C8B   C8C
      C8A  H8A1
      C8A  H8A2
      C8B   H8B
      C8D  H8D1
      C8D  H8D2
      C8D  H8D3
      C8E  H8E1
      C8E  H8E2
      C8E   C9A
      C9A   C9B
      C9C   C9D
      C9C   C9E
      C9B   C9C
      C9A  H9A1
      C9A  H9A2
      C9B   H9B
      C9D  H9D1
      C9D  H9D2
      C9D  H9D3
      C9E  H9E1
      C9E  H9E2
      C9E  C10A
     C10A  C10B
     C10C  C10D
     C10C  C10E
     C10B  C10C
     C10A H10A1
     C10A H10A2
     C10B  H10B
     C10D H10D1
     C10D H10D2
     C10D H10D3
     C10E H10E1
     C10E H10E2
     C10E  C11A
     C11A  C11B
     C11C  C11D
     C11C  C11E
     C11B  C11C
     C11A H11A1
     C11A H11A2
     C11B  H11B
     C11D H11D1
     C11D H11D2
     C11D H11D3
     C11E H11E1
     C11E H11E2
     C11E  C12A
     C12A  C12B
     C12C  C12D
     C12C  C12E
     C12B  C12C
     C12A H12A1
     C12A H12A2
     C12B  H12B
     C12D H12D1
     C12D H12D2
     C12D H12D3
     C12E H12E1
     C12E H12E2
     C12E  C13A
     C13A  C13B
     C13C  C13D
     C13C  C13E
     C13B  C13C
     C13A H13A1
     C13A H13A2
     C13B  H13B
     C13D H13D1
     C13D H13D2
     C13D H13D3
     C13E H13E1
     C13E H13E2
     C13E  C14A
     C14A  C14B
     C14C  C14D
     C14C  C14E
     C14B  C14C
     C14A H14A1
     C14A H14A2
     C14B  H14B
     C14D H14D1
     C14D H14D2
     C14D H14D3
     C14E H14E1
     C14E H14E2
     C14E  C15A
     C15A  C15B
     C15C  C15D
     C15C  C15E
     C15B  C15C
     C15A H15A1
     C15A H15A2
     C15B  H15B
     C15D H15D1
     C15D H15D2
     C15D H15D3
     C15E H15E1
     C15E H15E2
     C15E  C16A
     C16A  C16B
     C16C  C16D
     C16C  C16E
     C16B  C16C
     C16A H16A1
     C16A H16A2
     C16B  H16B
     C16D H16D1
     C16D H16D2
     C16D H16D3
     C16E H16E1
     C16E H16E2
     C16E  C17A
     C17A  C17B
     C17C  C17D
     C17C  C17E
     C17B  C17C
     C17A H17A1
     C17A H17A2
     C17B  H17B
     C17D H17D1
     C17D H17D2
     C17D H17D3
     C17E H17E1
     C17E H17E2
     C17E  C18A
     C18A  C18B
     C18C  C18D
     C18C  C18E
     C18B  C18C
     C18A H18A1
     C18A H18A2
     C18B  H18B
     C18D H18D1
     C18D H18D2
     C18D H18D3
     C18E H18E1
     C18E H18E2
     C18E  C19A
     C19A  C19B
     C19C  C19D
     C19C  C19E
     C19B  C19C
     C19A H19A1
     C19A H19A2
     C19B  H19B
     C19D H19D1
     C19D H19D2
     C19D H19D3
     C19E H19E1
     C19E H19E2
     C19E H19E3

[ DMG ]
; Decanoyl-N-methylglucamide
  [ atoms ]
       NF      NHL -0.4600   1
      2C2    CC331 -0.0400   1
     2H21     HCA3  0.0900   1
     2H22     HCA3  0.0900   1
     2H23     HCA3  0.0900   1
      C1F        C  0.5500   2
       OF        O -0.6000   2
       C2     CTL2 -0.0700   2
      H2R     HAL2  0.0600   2
      H2S     HAL2  0.0600   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H8R     HAL2  0.0900   8
      H8S     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H9R     HAL2  0.0900   9
      H9S     HAL2  0.0900   9
      C10     CTL3 -0.2700  10
     H10R     HAL3  0.0900  10
     H10S     HAL3  0.0900  10
     H10T     HAL3  0.0900  10
      1C1    CC322  0.0500  11
     1H11     HCA2  0.0900  11
     1H12     HCA2  0.0900  11
      1C2    CC312  0.1400  12
      1H2     HCA1  0.0900  12
      1O2    OC311 -0.6500  12
     1HO2     HCP1  0.4200  12
      1C3    CC312  0.1400  13
      1H3     HCA1  0.0900  13
      1O3    OC311 -0.6500  13
     1HO3     HCP1  0.4200  13
      1C4    CC312  0.1400  14
      1H4     HCA1  0.0900  14
      1O4    OC311 -0.6500  14
     1HO4     HCP1  0.4200  14
      1C5    CC312  0.1400  15
      1H5     HCA1  0.0900  15
      1O5    OC311 -0.6500  15
     1HO5     HCP1  0.4200  15
      1C6    CC322  0.0500  16
     1H61     HCA2  0.0900  16
     1H62     HCA2  0.0900  16
      1O6    OC311 -0.6500  16
     1HO6     HCP1  0.4200  16
  [ bonds ]
      2C2  2H21
      2C2  2H22
      2C2  2H23
       NF   2C2
      1C1    NF
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      1O5  1HO5
       NF   C1F
      C1F    C2
      C1F    OF
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10  H10T

[ NHEG ]
; Nonanoyl-N-Hydroxyethylglucamide
  [ atoms ]
      2C1    CC321  0.0500   1
      2O1   OC311M -0.6500   1
     2HO1     HCP1  0.4200   1
     2H11     HCA2  0.0900   1
     2H12     HCA2  0.0900   1
       NF      NHL -0.4600   2
      2C2    CC321  0.0500   2
     2H21     HCA2  0.0900   2
     2H22     HCA2  0.0900   2
      C1F        C  0.5500   3
       OF        O -0.6000   3
       C2     CTL2 -0.0700   3
      H2R     HAL2  0.0600   3
      H2S     HAL2  0.0600   3
       C3     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
       C4     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
       C5     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
       C6     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
       C7     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
       C8     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
       C9     CTL3 -0.2700  10
      H9R     HAL3  0.0900  10
      H9S     HAL3  0.0900  10
      H9T     HAL3  0.0900  10
      1C1    CC322  0.0500  11
     1H11     HCA2  0.0900  11
     1H12     HCA2  0.0900  11
      1C2    CC312  0.1400  12
      1H2     HCA1  0.0900  12
      1O2    OC311 -0.6500  12
     1HO2     HCP1  0.4200  12
      1C3    CC312  0.1400  13
      1H3     HCA1  0.0900  13
      1O3    OC311 -0.6500  13
     1HO3     HCP1  0.4200  13
      1C4    CC312  0.1400  14
      1H4     HCA1  0.0900  14
      1O4    OC311 -0.6500  14
     1HO4     HCP1  0.4200  14
      1C5    CC312  0.1400  15
      1H5     HCA1  0.0900  15
      1O5    OC311 -0.6500  15
     1HO5     HCP1  0.4200  15
      1C6    CC322  0.0500  16
     1H61     HCA2  0.0900  16
     1H62     HCA2  0.0900  16
      1O6    OC311 -0.6500  16
     1HO6     HCP1  0.4200  16
  [ bonds ]
      2C1   2C2
      2C1   2O1
      2C1  2H11
      2C1  2H12
      2O1  2HO1
      2C2  2H21
      2C2  2H22
       NF   2C2
      1C1    NF
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      1O5  1HO5
       NF   C1F
      C1F    C2
      C1F    OF
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   H9T

[ NIDP40 ]
; [Octylphenoxy]Polyethoxyethanol
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.1800   1
       C1    CG301  0.0000   2
     C101    CG331 -0.2700   2
     H101     HGA3  0.0900   2
     H102     HGA3  0.0900   2
     H103     HGA3  0.0900   2
     C201    CG331 -0.2700   2
     H201     HGA3  0.0900   2
     H202     HGA3  0.0900   2
     H203     HGA3  0.0900   2
       C2    CG321 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3    CG301  0.0000   2
     C301    CG331 -0.2700   2
     H301     HGA3  0.0900   2
     H302     HGA3  0.0900   2
     H303     HGA3  0.0900   2
     C401    CG331 -0.2700   2
     H401     HGA3  0.0900   2
     H402     HGA3  0.0900   2
     H403     HGA3  0.0900   2
       C4    CG331 -0.2700   2
      H41     HGA3  0.0900   2
      H42     HGA3  0.0900   2
      H43     HGA3  0.0900   2
      1C1    CC321  0.0000   3
     1H11     HCA2  0.0900   3
     1H12     HCA2  0.0900   3
      1O1    OC301 -0.3600   3
      1C2    CC321  0.0000   4
     1H21     HCA2  0.0900   4
     1H22     HCA2  0.0900   4
      1O2    OC301 -0.3600   4
      2C1    CC321  0.0000   5
     2H11     HCA2  0.0900   5
     2H12     HCA2  0.0900   5
      2C2    CC321  0.0000   6
     2H21     HCA2  0.0900   6
     2H22     HCA2  0.0900   6
      2O2    OC301 -0.3600   6
      3C1    CC321  0.0000   7
     3H11     HCA2  0.0900   7
     3H12     HCA2  0.0900   7
      3C2    CC321  0.0000   8
     3H21     HCA2  0.0900   8
     3H22     HCA2  0.0900   8
      3O2    OC301 -0.3600   8
      4C1    CC321  0.0000   9
     4H11     HCA2  0.0900   9
     4H12     HCA2  0.0900   9
      4C2    CC321  0.0000  10
     4H21     HCA2  0.0900  10
     4H22     HCA2  0.0900  10
      4O2    OC301 -0.3600  10
      5C1    CC321  0.0000  11
     5H11     HCA2  0.0900  11
     5H12     HCA2  0.0900  11
      5C2    CC321  0.0000  12
     5H21     HCA2  0.0900  12
     5H22     HCA2  0.0900  12
      5O2    OC301 -0.3600  12
      6C1    CC321  0.0000  13
     6H11     HCA2  0.0900  13
     6H12     HCA2  0.0900  13
      6C2    CC321  0.0000  14
     6H21     HCA2  0.0900  14
     6H22     HCA2  0.0900  14
      6O2    OC301 -0.3600  14
      7C1    CC321  0.0000  15
     7H11     HCA2  0.0900  15
     7H12     HCA2  0.0900  15
      7C2    CC321  0.0000  16
     7H21     HCA2  0.0900  16
     7H22     HCA2  0.0900  16
      7O2    OC301 -0.3600  16
      8C1    CC321  0.0000  17
     8H11     HCA2  0.0900  17
     8H12     HCA2  0.0900  17
      8C2    CC321  0.0000  18
     8H21     HCA2  0.0900  18
     8H22     HCA2  0.0900  18
      8O2    OC301 -0.3600  18
      9C1    CC321  0.0000  19
     9H11     HCA2  0.0900  19
     9H12     HCA2  0.0900  19
      9C2    CC321  0.0500  20
     9H21     HCA2  0.0900  20
     9H22     HCA2  0.0900  20
      9O2   OC311M -0.6500  20
     9HO2    HCP1M  0.4200  20
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2   7C1
      7C1  7H11
      7C1  7H12
      7C1   7C2
      7C2   7O2
      7C2  7H21
      7C2  7H22
      7O2   8C1
      8C1  8H11
      8C1  8H12
      8C1   8C2
      8C2   8O2
      8C2  8H21
      8C2  8H22
      8O2   9C1
      9C1  9H11
      9C1  9H12
      9C1   9C2
      9C2   9O2
      9C2  9H21
      9C2  9H22
      9O2  9HO2
      1O1    CZ
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    C1
       C1    C2
       C2    C3
       C3    C4
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       C1  C101
       C1  C201
       C2   H21
       C2   H22
       C3  C301
       C3  C401
       C4   H41
       C4   H42
       C4   H43
     C101  H101
     C101  H102
     C101  H103
     C201  H201
     C201  H202
     C201  H203
     C301  H301
     C301  H302
     C301  H303
     C401  H401
     C401  H402
     C401  H403

[ NMG ]
; Nonanoyl-N-methylglucamide
  [ atoms ]
       NF      NHL -0.4600   1
      2C2    CC331 -0.0400   1
     2H21     HCA3  0.0900   1
     2H22     HCA3  0.0900   1
     2H23     HCA3  0.0900   1
      C1F        C  0.5500   2
       OF        O -0.6000   2
       C2     CTL2 -0.0700   2
      H2R     HAL2  0.0600   2
      H2S     HAL2  0.0600   2
       C3     CTL2 -0.1800   3
      H3R     HAL2  0.0900   3
      H3S     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H4R     HAL2  0.0900   4
      H4S     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H5R     HAL2  0.0900   5
      H5S     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H6R     HAL2  0.0900   6
      H6S     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H7R     HAL2  0.0900   7
      H7S     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H8R     HAL2  0.0900   8
      H8S     HAL2  0.0900   8
       C9     CTL3 -0.2700   9
      H9R     HAL3  0.0900   9
      H9S     HAL3  0.0900   9
      H9T     HAL3  0.0900   9
      1C1    CC322  0.0500  10
     1H11     HCA2  0.0900  10
     1H12     HCA2  0.0900  10
      1C2    CC312  0.1400  11
      1H2     HCA1  0.0900  11
      1O2    OC311 -0.6500  11
     1HO2     HCP1  0.4200  11
      1C3    CC312  0.1400  12
      1H3     HCA1  0.0900  12
      1O3    OC311 -0.6500  12
     1HO3     HCP1  0.4200  12
      1C4    CC312  0.1400  13
      1H4     HCA1  0.0900  13
      1O4    OC311 -0.6500  13
     1HO4     HCP1  0.4200  13
      1C5    CC312  0.1400  14
      1H5     HCA1  0.0900  14
      1O5    OC311 -0.6500  14
     1HO5     HCP1  0.4200  14
      1C6    CC322  0.0500  15
     1H61     HCA2  0.0900  15
     1H62     HCA2  0.0900  15
      1O6    OC311 -0.6500  15
     1HO6     HCP1  0.4200  15
  [ bonds ]
      2C2  2H21
      2C2  2H22
      2C2  2H23
       NF   2C2
      1C1    NF
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1H2
      1C2   1O2
      1O2  1HO2
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C5   1O5
      1O5  1HO5
       NF   C1F
      C1F    C2
      C1F    OF
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   H9T

[ SMDD ]
; Sucrose Monododecanoate
  [ atoms ]
       O1      OSL -0.4900   1
       O2      OBL -0.6300   1
       C1       CL  0.9000   1
       C2     CTL2 -0.2200   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL3 -0.2700  11
     H12S     HAL3  0.0900  11
     H12R     HAL3  0.0900  11
     H12T     HAL3  0.0900  11
      2C1   CC3162  0.2900  12
      2H1     HCA1  0.0900  12
      2O1    OC302 -0.3600  12
      2C5   CC3163  0.1100  12
      2H5     HCA1  0.0900  12
      2O5   OC3C61 -0.4000  12
      2C2   CC3161  0.1400  13
      2H2     HCA1  0.0900  13
      2O2    OC311 -0.6500  13
     2HO2     HCP1  0.4200  13
      2C3   CC3161  0.1400  14
      2H3     HCA1  0.0900  14
      2O3    OC311 -0.6500  14
     2HO3     HCP1  0.4200  14
      2C4   CC3161  0.1400  15
      2H4     HCA1  0.0900  15
      2O4    OC311 -0.6500  15
     2HO4     HCP1  0.4200  15
      2C6    CC321  0.0800  16
     2H61     HCA2  0.0900  16
     2H62     HCA2  0.0900  16
      1O5   OC3C51 -0.4000  17
      1C2   CC3051  0.3800  17
      1C5   CC3153  0.1100  17
      1H5     HCA1  0.0900  17
      1C6    CC321  0.0500  18
     1H61     HCA2  0.0900  18
     1H62     HCA2  0.0900  18
      1O6    OC311 -0.6500  18
     1HO6     HCP1  0.4200  18
      1C1    CC321  0.0500  19
     1H11     HCA2  0.0900  19
     1H12     HCA2  0.0900  19
      1O1    OC311 -0.6500  19
     1HO1     HCP1  0.4200  19
      1C3   CC3151  0.1400  20
      1H3     HCA1  0.0900  20
      1O3    OC311 -0.6500  20
     1HO3     HCP1  0.4200  20
      1C4   CC3151  0.1400  21
      1H4     HCA1  0.0900  21
      1O4    OC311 -0.6500  21
     1HO4     HCP1  0.4200  21
  [ bonds ]
      2C1   2O1
      2C1   2H1
      2C1   2O5
      2C1   2C2
      2C2   2H2
      2C2   2O2
      2O2  2HO2
      2C2   2C3
      2C3   2H3
      2C3   2O3
      2O3  2HO3
      2C3   2C4
      2C4   2H4
      2C4   2O4
      2O4  2HO4
      2C4   2C5
      2C5   2H5
      2C5   2C6
      2C6  2H61
      2C6  2H62
      2C6    O1
      2C5   2O5
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12  H12T
      2O1   1C2
      1O5   1C2
      1C2   1C1
      1C2   1C3
      1C3   1H3
      1C3   1O3
      1O3  1HO3
      1C3   1C4
      1C4   1H4
      1C4   1O4
      1O4  1HO4
      1C4   1C5
      1C5   1H5
      1C5   1C6
      1C5   1O5
      1C6  1H61
      1C6  1H62
      1C6   1O6
      1O6  1HO6
      1C1  1H11
      1C1  1H12
      1C1   1O1
      1O1  1HO1

[ TX100 ]
; TRITON X-100 • α-[4-(1,1,3,3-Tetramethylbutyl)phenyl]-w-hydroxy-poly(oxy-1,2-ethanediyl)
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.1800   1
       C1    CG301  0.0000   2
     C101    CG331 -0.2700   2
     H101     HGA3  0.0900   2
     H102     HGA3  0.0900   2
     H103     HGA3  0.0900   2
     C201    CG331 -0.2700   2
     H201     HGA3  0.0900   2
     H202     HGA3  0.0900   2
     H203     HGA3  0.0900   2
       C2    CG321 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3    CG301  0.0000   2
     C301    CG331 -0.2700   2
     H301     HGA3  0.0900   2
     H302     HGA3  0.0900   2
     H303     HGA3  0.0900   2
     C401    CG331 -0.2700   2
     H401     HGA3  0.0900   2
     H402     HGA3  0.0900   2
     H403     HGA3  0.0900   2
       C4    CG331 -0.2700   2
      H41     HGA3  0.0900   2
      H42     HGA3  0.0900   2
      H43     HGA3  0.0900   2
      1C1    CC321  0.0000   3
     1H11     HCA2  0.0900   3
     1H12     HCA2  0.0900   3
      1O1    OC301 -0.3600   3
      1C2    CC321  0.0000   4
     1H21     HCA2  0.0900   4
     1H22     HCA2  0.0900   4
      1O2    OC301 -0.3600   4
      2C1    CC321  0.0000   5
     2H11     HCA2  0.0900   5
     2H12     HCA2  0.0900   5
      2C2    CC321  0.0000   6
     2H21     HCA2  0.0900   6
     2H22     HCA2  0.0900   6
      2O2    OC301 -0.3600   6
      3C1    CC321  0.0000   7
     3H11     HCA2  0.0900   7
     3H12     HCA2  0.0900   7
      3C2    CC321  0.0000   8
     3H21     HCA2  0.0900   8
     3H22     HCA2  0.0900   8
      3O2    OC301 -0.3600   8
      4C1    CC321  0.0000   9
     4H11     HCA2  0.0900   9
     4H12     HCA2  0.0900   9
      4C2    CC321  0.0000  10
     4H21     HCA2  0.0900  10
     4H22     HCA2  0.0900  10
      4O2    OC301 -0.3600  10
      5C1    CC321  0.0000  11
     5H11     HCA2  0.0900  11
     5H12     HCA2  0.0900  11
      5C2    CC321  0.0000  12
     5H21     HCA2  0.0900  12
     5H22     HCA2  0.0900  12
      5O2    OC301 -0.3600  12
      6C1    CC321  0.0000  13
     6H11     HCA2  0.0900  13
     6H12     HCA2  0.0900  13
      6C2    CC321  0.0000  14
     6H21     HCA2  0.0900  14
     6H22     HCA2  0.0900  14
      6O2    OC301 -0.3600  14
      7C1    CC321  0.0000  15
     7H11     HCA2  0.0900  15
     7H12     HCA2  0.0900  15
      7C2    CC321  0.0000  16
     7H21     HCA2  0.0900  16
     7H22     HCA2  0.0900  16
      7O2    OC301 -0.3600  16
      8C1    CC321  0.0000  17
     8H11     HCA2  0.0900  17
     8H12     HCA2  0.0900  17
      8C2    CC321  0.0000  18
     8H21     HCA2  0.0900  18
     8H22     HCA2  0.0900  18
      8O2    OC301 -0.3600  18
      9C1    CC321  0.0000  19
     9H11     HCA2  0.0900  19
     9H12     HCA2  0.0900  19
      9C2    CC321  0.0000  20
     9H21     HCA2  0.0900  20
     9H22     HCA2  0.0900  20
      9O2    OC301 -0.3600  20
     10C1    CC321  0.0000  21
    10H11     HCA2  0.0900  21
    10H12     HCA2  0.0900  21
     10C2    CC321  0.0500  22
    10H21     HCA2  0.0900  22
    10H22     HCA2  0.0900  22
     10O2   OC311M -0.6500  22
    10HO2    HCP1M  0.4200  22
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2   7C1
      7C1  7H11
      7C1  7H12
      7C1   7C2
      7C2   7O2
      7C2  7H21
      7C2  7H22
      7O2   8C1
      8C1  8H11
      8C1  8H12
      8C1   8C2
      8C2   8O2
      8C2  8H21
      8C2  8H22
      8O2   9C1
      9C1  9H11
      9C1  9H12
      9C1   9C2
      9C2   9O2
      9C2  9H21
      9C2  9H22
      9O2  10C1
     10C1 10H11
     10C1 10H12
     10C1  10C2
     10C2  10O2
     10C2 10H21
     10C2 10H22
     10O2 10HO2
      1O1    CZ
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    C1
       C1    C2
       C2    C3
       C3    C4
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       C1  C101
       C1  C201
       C2   H21
       C2   H22
       C3  C301
       C3  C401
       C4   H41
       C4   H42
       C4   H43
     C101  H101
     C101  H102
     C101  H103
     C201  H201
     C201  H202
     C201  H203
     C301  H301
     C301  H302
     C301  H303
     C401  H401
     C401  H402
     C401  H403

[ TX114 ]
; TRITON X-114 • α-[(1,1,3,3-Tetramethylbutyl)phenyl]-w-Hydroxy-Poly(Oxy-1,2-Ethanediyl)
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.1800   1
       C1    CG301  0.0000   2
     C101    CG331 -0.2700   2
     H101     HGA3  0.0900   2
     H102     HGA3  0.0900   2
     H103     HGA3  0.0900   2
     C201    CG331 -0.2700   2
     H201     HGA3  0.0900   2
     H202     HGA3  0.0900   2
     H203     HGA3  0.0900   2
       C2    CG321 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3    CG301  0.0000   2
     C301    CG331 -0.2700   2
     H301     HGA3  0.0900   2
     H302     HGA3  0.0900   2
     H303     HGA3  0.0900   2
     C401    CG331 -0.2700   2
     H401     HGA3  0.0900   2
     H402     HGA3  0.0900   2
     H403     HGA3  0.0900   2
       C4    CG331 -0.2700   2
      H41     HGA3  0.0900   2
      H42     HGA3  0.0900   2
      H43     HGA3  0.0900   2
      1C1    CC321  0.0000   3
     1H11     HCA2  0.0900   3
     1H12     HCA2  0.0900   3
      1O1    OC301 -0.3600   3
      1C2    CC321  0.0000   4
     1H21     HCA2  0.0900   4
     1H22     HCA2  0.0900   4
      1O2    OC301 -0.3600   4
      2C1    CC321  0.0000   5
     2H11     HCA2  0.0900   5
     2H12     HCA2  0.0900   5
      2C2    CC321  0.0000   6
     2H21     HCA2  0.0900   6
     2H22     HCA2  0.0900   6
      2O2    OC301 -0.3600   6
      3C1    CC321  0.0000   7
     3H11     HCA2  0.0900   7
     3H12     HCA2  0.0900   7
      3C2    CC321  0.0000   8
     3H21     HCA2  0.0900   8
     3H22     HCA2  0.0900   8
      3O2    OC301 -0.3600   8
      4C1    CC321  0.0000   9
     4H11     HCA2  0.0900   9
     4H12     HCA2  0.0900   9
      4C2    CC321  0.0000  10
     4H21     HCA2  0.0900  10
     4H22     HCA2  0.0900  10
      4O2    OC301 -0.3600  10
      5C1    CC321  0.0000  11
     5H11     HCA2  0.0900  11
     5H12     HCA2  0.0900  11
      5C2    CC321  0.0000  12
     5H21     HCA2  0.0900  12
     5H22     HCA2  0.0900  12
      5O2    OC301 -0.3600  12
      6C1    CC321  0.0000  13
     6H11     HCA2  0.0900  13
     6H12     HCA2  0.0900  13
      6C2    CC321  0.0000  14
     6H21     HCA2  0.0900  14
     6H22     HCA2  0.0900  14
      6O2    OC301 -0.3600  14
      7C1    CC321  0.0000  15
     7H11     HCA2  0.0900  15
     7H12     HCA2  0.0900  15
      7C2    CC321  0.0000  16
     7H21     HCA2  0.0900  16
     7H22     HCA2  0.0900  16
      7O2    OC301 -0.3600  16
      8C1    CC321  0.0000  17
     8H11     HCA2  0.0900  17
     8H12     HCA2  0.0900  17
      8C2    CC321  0.0500  18
     8H21     HCA2  0.0900  18
     8H22     HCA2  0.0900  18
      8O2   OC311M -0.6500  18
     8HO2    HCP1M  0.4200  18
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2   7C1
      7C1  7H11
      7C1  7H12
      7C1   7C2
      7C2   7O2
      7C2  7H21
      7C2  7H22
      7O2   8C1
      8C1  8H11
      8C1  8H12
      8C1   8C2
      8C2   8O2
      8C2  8H21
      8C2  8H22
      8O2  8HO2
      1O1    CZ
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    C1
       C1    C2
       C2    C3
       C3    C4
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       C1  C101
       C1  C201
       C2   H21
       C2   H22
       C3  C301
       C3  C401
       C4   H41
       C4   H42
       C4   H43
     C101  H101
     C101  H102
     C101  H103
     C201  H201
     C201  H202
     C201  H203
     C301  H301
     C301  H302
     C301  H303
     C401  H401
     C401  H402
     C401  H403

[ TX305 ]
; TRITON X-305 • α-[4-(1,1,3,3-Tetramethylbutyl)phenyl]-w-Hydroxy-Poly(Oxy-1,2-Ethanediyl)
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.1800   1
       C1    CG301  0.0000   2
     C101    CG331 -0.2700   2
     H101     HGA3  0.0900   2
     H102     HGA3  0.0900   2
     H103     HGA3  0.0900   2
     C201    CG331 -0.2700   2
     H201     HGA3  0.0900   2
     H202     HGA3  0.0900   2
     H203     HGA3  0.0900   2
       C2    CG321 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3    CG301  0.0000   2
     C301    CG331 -0.2700   2
     H301     HGA3  0.0900   2
     H302     HGA3  0.0900   2
     H303     HGA3  0.0900   2
     C401    CG331 -0.2700   2
     H401     HGA3  0.0900   2
     H402     HGA3  0.0900   2
     H403     HGA3  0.0900   2
       C4    CG331 -0.2700   2
      H41     HGA3  0.0900   2
      H42     HGA3  0.0900   2
      H43     HGA3  0.0900   2
      1C1    CC321  0.0000   3
     1H11     HCA2  0.0900   3
     1H12     HCA2  0.0900   3
      1O1    OC301 -0.3600   3
      1C2    CC321  0.0000   4
     1H21     HCA2  0.0900   4
     1H22     HCA2  0.0900   4
      1O2    OC301 -0.3600   4
      2C1    CC321  0.0000   5
     2H11     HCA2  0.0900   5
     2H12     HCA2  0.0900   5
      2C2    CC321  0.0000   6
     2H21     HCA2  0.0900   6
     2H22     HCA2  0.0900   6
      2O2    OC301 -0.3600   6
      3C1    CC321  0.0000   7
     3H11     HCA2  0.0900   7
     3H12     HCA2  0.0900   7
      3C2    CC321  0.0000   8
     3H21     HCA2  0.0900   8
     3H22     HCA2  0.0900   8
      3O2    OC301 -0.3600   8
      4C1    CC321  0.0000   9
     4H11     HCA2  0.0900   9
     4H12     HCA2  0.0900   9
      4C2    CC321  0.0000  10
     4H21     HCA2  0.0900  10
     4H22     HCA2  0.0900  10
      4O2    OC301 -0.3600  10
      5C1    CC321  0.0000  11
     5H11     HCA2  0.0900  11
     5H12     HCA2  0.0900  11
      5C2    CC321  0.0000  12
     5H21     HCA2  0.0900  12
     5H22     HCA2  0.0900  12
      5O2    OC301 -0.3600  12
      6C1    CC321  0.0000  13
     6H11     HCA2  0.0900  13
     6H12     HCA2  0.0900  13
      6C2    CC321  0.0000  14
     6H21     HCA2  0.0900  14
     6H22     HCA2  0.0900  14
      6O2    OC301 -0.3600  14
      7C1    CC321  0.0000  15
     7H11     HCA2  0.0900  15
     7H12     HCA2  0.0900  15
      7C2    CC321  0.0000  16
     7H21     HCA2  0.0900  16
     7H22     HCA2  0.0900  16
      7O2    OC301 -0.3600  16
      8C1    CC321  0.0000  17
     8H11     HCA2  0.0900  17
     8H12     HCA2  0.0900  17
      8C2    CC321  0.0000  18
     8H21     HCA2  0.0900  18
     8H22     HCA2  0.0900  18
      8O2    OC301 -0.3600  18
      9C1    CC321  0.0000  19
     9H11     HCA2  0.0900  19
     9H12     HCA2  0.0900  19
      9C2    CC321  0.0000  20
     9H21     HCA2  0.0900  20
     9H22     HCA2  0.0900  20
      9O2    OC301 -0.3600  20
     10C1    CC321  0.0000  21
    10H11     HCA2  0.0900  21
    10H12     HCA2  0.0900  21
     10C2    CC321  0.0000  22
    10H21     HCA2  0.0900  22
    10H22     HCA2  0.0900  22
     10O2    OC301 -0.3600  22
     11C1    CC321  0.0000  23
    11H11     HCA2  0.0900  23
    11H12     HCA2  0.0900  23
     11C2    CC321  0.0000  24
    11H21     HCA2  0.0900  24
    11H22     HCA2  0.0900  24
     11O2    OC301 -0.3600  24
     12C1    CC321  0.0000  25
    12H11     HCA2  0.0900  25
    12H12     HCA2  0.0900  25
     12C2    CC321  0.0000  26
    12H21     HCA2  0.0900  26
    12H22     HCA2  0.0900  26
     12O2    OC301 -0.3600  26
     13C1    CC321  0.0000  27
    13H11     HCA2  0.0900  27
    13H12     HCA2  0.0900  27
     13C2    CC321  0.0000  28
    13H21     HCA2  0.0900  28
    13H22     HCA2  0.0900  28
     13O2    OC301 -0.3600  28
     14C1    CC321  0.0000  29
    14H11     HCA2  0.0900  29
    14H12     HCA2  0.0900  29
     14C2    CC321  0.0000  30
    14H21     HCA2  0.0900  30
    14H22     HCA2  0.0900  30
     14O2    OC301 -0.3600  30
     15C1    CC321  0.0000  31
    15H11     HCA2  0.0900  31
    15H12     HCA2  0.0900  31
     15C2    CC321  0.0000  32
    15H21     HCA2  0.0900  32
    15H22     HCA2  0.0900  32
     15O2    OC301 -0.3600  32
     16C1    CC321  0.0000  33
    16H11     HCA2  0.0900  33
    16H12     HCA2  0.0900  33
     16C2    CC321  0.0000  34
    16H21     HCA2  0.0900  34
    16H22     HCA2  0.0900  34
     16O2    OC301 -0.3600  34
     17C1    CC321  0.0000  35
    17H11     HCA2  0.0900  35
    17H12     HCA2  0.0900  35
     17C2    CC321  0.0000  36
    17H21     HCA2  0.0900  36
    17H22     HCA2  0.0900  36
     17O2    OC301 -0.3600  36
     18C1    CC321  0.0000  37
    18H11     HCA2  0.0900  37
    18H12     HCA2  0.0900  37
     18C2    CC321  0.0000  38
    18H21     HCA2  0.0900  38
    18H22     HCA2  0.0900  38
     18O2    OC301 -0.3600  38
     19C1    CC321  0.0000  39
    19H11     HCA2  0.0900  39
    19H12     HCA2  0.0900  39
     19C2    CC321  0.0000  40
    19H21     HCA2  0.0900  40
    19H22     HCA2  0.0900  40
     19O2    OC301 -0.3600  40
     20C1    CC321  0.0000  41
    20H11     HCA2  0.0900  41
    20H12     HCA2  0.0900  41
     20C2    CC321  0.0000  42
    20H21     HCA2  0.0900  42
    20H22     HCA2  0.0900  42
     20O2    OC301 -0.3600  42
     21C1    CC321  0.0000  43
    21H11     HCA2  0.0900  43
    21H12     HCA2  0.0900  43
     21C2    CC321  0.0000  44
    21H21     HCA2  0.0900  44
    21H22     HCA2  0.0900  44
     21O2    OC301 -0.3600  44
     22C1    CC321  0.0000  45
    22H11     HCA2  0.0900  45
    22H12     HCA2  0.0900  45
     22C2    CC321  0.0000  46
    22H21     HCA2  0.0900  46
    22H22     HCA2  0.0900  46
     22O2    OC301 -0.3600  46
     23C1    CC321  0.0000  47
    23H11     HCA2  0.0900  47
    23H12     HCA2  0.0900  47
     23C2    CC321  0.0000  48
    23H21     HCA2  0.0900  48
    23H22     HCA2  0.0900  48
     23O2    OC301 -0.3600  48
     24C1    CC321  0.0000  49
    24H11     HCA2  0.0900  49
    24H12     HCA2  0.0900  49
     24C2    CC321  0.0000  50
    24H21     HCA2  0.0900  50
    24H22     HCA2  0.0900  50
     24O2    OC301 -0.3600  50
     25C1    CC321  0.0000  51
    25H11     HCA2  0.0900  51
    25H12     HCA2  0.0900  51
     25C2    CC321  0.0000  52
    25H21     HCA2  0.0900  52
    25H22     HCA2  0.0900  52
     25O2    OC301 -0.3600  52
     26C1    CC321  0.0000  53
    26H11     HCA2  0.0900  53
    26H12     HCA2  0.0900  53
     26C2    CC321  0.0000  54
    26H21     HCA2  0.0900  54
    26H22     HCA2  0.0900  54
     26O2    OC301 -0.3600  54
     27C1    CC321  0.0000  55
    27H11     HCA2  0.0900  55
    27H12     HCA2  0.0900  55
     27C2    CC321  0.0000  56
    27H21     HCA2  0.0900  56
    27H22     HCA2  0.0900  56
     27O2    OC301 -0.3600  56
     28C1    CC321  0.0000  57
    28H11     HCA2  0.0900  57
    28H12     HCA2  0.0900  57
     28C2    CC321  0.0000  58
    28H21     HCA2  0.0900  58
    28H22     HCA2  0.0900  58
     28O2    OC301 -0.3600  58
     29C1    CC321  0.0000  59
    29H11     HCA2  0.0900  59
    29H12     HCA2  0.0900  59
     29C2    CC321  0.0000  60
    29H21     HCA2  0.0900  60
    29H22     HCA2  0.0900  60
     29O2    OC301 -0.3600  60
     30C1    CC321  0.0000  61
    30H11     HCA2  0.0900  61
    30H12     HCA2  0.0900  61
     30C2    CC321  0.0500  62
    30H21     HCA2  0.0900  62
    30H22     HCA2  0.0900  62
     30O2   OC311M -0.6500  62
    30HO2    HCP1M  0.4200  62
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2   7C1
      7C1  7H11
      7C1  7H12
      7C1   7C2
      7C2   7O2
      7C2  7H21
      7C2  7H22
      7O2   8C1
      8C1  8H11
      8C1  8H12
      8C1   8C2
      8C2   8O2
      8C2  8H21
      8C2  8H22
      8O2   9C1
      9C1  9H11
      9C1  9H12
      9C1   9C2
      9C2   9O2
      9C2  9H21
      9C2  9H22
      9O2  10C1
     10C1 10H11
     10C1 10H12
     10C1  10C2
     10C2  10O2
     10C2 10H21
     10C2 10H22
     10O2  11C1
     11C1 11H11
     11C1 11H12
     11C1  11C2
     11C2  11O2
     11C2 11H21
     11C2 11H22
     11O2  12C1
     12C1 12H11
     12C1 12H12
     12C1  12C2
     12C2  12O2
     12C2 12H21
     12C2 12H22
     12O2  13C1
     13C1 13H11
     13C1 13H12
     13C1  13C2
     13C2  13O2
     13C2 13H21
     13C2 13H22
     13O2  14C1
     14C1 14H11
     14C1 14H12
     14C1  14C2
     14C2  14O2
     14C2 14H21
     14C2 14H22
     14O2  15C1
     15C1 15H11
     15C1 15H12
     15C1  15C2
     15C2  15O2
     15C2 15H21
     15C2 15H22
     15O2  16C1
     16C1 16H11
     16C1 16H12
     16C1  16C2
     16C2  16O2
     16C2 16H21
     16C2 16H22
     16O2  17C1
     17C1 17H11
     17C1 17H12
     17C1  17C2
     17C2  17O2
     17C2 17H21
     17C2 17H22
     17O2  18C1
     18C1 18H11
     18C1 18H12
     18C1  18C2
     18C2  18O2
     18C2 18H21
     18C2 18H22
     18O2  19C1
     19C1 19H11
     19C1 19H12
     19C1  19C2
     19C2  19O2
     19C2 19H21
     19C2 19H22
     19O2  20C1
     20C1 20H11
     20C1 20H12
     20C1  20C2
     20C2  20O2
     20C2 20H21
     20C2 20H22
     20O2  21C1
     21C1 21H11
     21C1 21H12
     21C1  21C2
     21C2  21O2
     21C2 21H21
     21C2 21H22
     21O2  22C1
     22C1 22H11
     22C1 22H12
     22C1  22C2
     22C2  22O2
     22C2 22H21
     22C2 22H22
     22O2  23C1
     23C1 23H11
     23C1 23H12
     23C1  23C2
     23C2  23O2
     23C2 23H21
     23C2 23H22
     23O2  24C1
     24C1 24H11
     24C1 24H12
     24C1  24C2
     24C2  24O2
     24C2 24H21
     24C2 24H22
     24O2  25C1
     25C1 25H11
     25C1 25H12
     25C1  25C2
     25C2  25O2
     25C2 25H21
     25C2 25H22
     25O2  26C1
     26C1 26H11
     26C1 26H12
     26C1  26C2
     26C2  26O2
     26C2 26H21
     26C2 26H22
     26O2  27C1
     27C1 27H11
     27C1 27H12
     27C1  27C2
     27C2  27O2
     27C2 27H21
     27C2 27H22
     27O2  28C1
     28C1 28H11
     28C1 28H12
     28C1  28C2
     28C2  28O2
     28C2 28H21
     28C2 28H22
     28O2  29C1
     29C1 29H11
     29C1 29H12
     29C1  29C2
     29C2  29O2
     29C2 29H21
     29C2 29H22
     29O2  30C1
     30C1 30H11
     30C1 30H12
     30C1  30C2
     30C2  30O2
     30C2 30H21
     30C2 30H22
     30O2 30HO2
      1O1    CZ
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    C1
       C1    C2
       C2    C3
       C3    C4
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       C1  C101
       C1  C201
       C2   H21
       C2   H22
       C3  C301
       C3  C401
       C4   H41
       C4   H42
       C4   H43
     C101  H101
     C101  H102
     C101  H103
     C201  H201
     C201  H202
     C201  H203
     C301  H301
     C301  H302
     C301  H303
     C401  H401
     C401  H402
     C401  H403

[ TX405 ]
; TRITON X-405 • α-[4-(1,1,3,3-Tetramethyl-Butyl)Phenyl]-w-Hydroxy-Poly(Oxy-1,2-Ethanediyl)
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.1800   1
       C1    CG301  0.0000   2
     C101    CG331 -0.2700   2
     H101     HGA3  0.0900   2
     H102     HGA3  0.0900   2
     H103     HGA3  0.0900   2
     C201    CG331 -0.2700   2
     H201     HGA3  0.0900   2
     H202     HGA3  0.0900   2
     H203     HGA3  0.0900   2
       C2    CG321 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3    CG301  0.0000   2
     C301    CG331 -0.2700   2
     H301     HGA3  0.0900   2
     H302     HGA3  0.0900   2
     H303     HGA3  0.0900   2
     C401    CG331 -0.2700   2
     H401     HGA3  0.0900   2
     H402     HGA3  0.0900   2
     H403     HGA3  0.0900   2
       C4    CG331 -0.2700   2
      H41     HGA3  0.0900   2
      H42     HGA3  0.0900   2
      H43     HGA3  0.0900   2
      1C1    CC321  0.0000   3
     1H11     HCA2  0.0900   3
     1H12     HCA2  0.0900   3
      1O1    OC301 -0.3600   3
      1C2    CC321  0.0000   4
     1H21     HCA2  0.0900   4
     1H22     HCA2  0.0900   4
      1O2    OC301 -0.3600   4
      2C1    CC321  0.0000   5
     2H11     HCA2  0.0900   5
     2H12     HCA2  0.0900   5
      2C2    CC321  0.0000   6
     2H21     HCA2  0.0900   6
     2H22     HCA2  0.0900   6
      2O2    OC301 -0.3600   6
      3C1    CC321  0.0000   7
     3H11     HCA2  0.0900   7
     3H12     HCA2  0.0900   7
      3C2    CC321  0.0000   8
     3H21     HCA2  0.0900   8
     3H22     HCA2  0.0900   8
      3O2    OC301 -0.3600   8
      4C1    CC321  0.0000   9
     4H11     HCA2  0.0900   9
     4H12     HCA2  0.0900   9
      4C2    CC321  0.0000  10
     4H21     HCA2  0.0900  10
     4H22     HCA2  0.0900  10
      4O2    OC301 -0.3600  10
      5C1    CC321  0.0000  11
     5H11     HCA2  0.0900  11
     5H12     HCA2  0.0900  11
      5C2    CC321  0.0000  12
     5H21     HCA2  0.0900  12
     5H22     HCA2  0.0900  12
      5O2    OC301 -0.3600  12
      6C1    CC321  0.0000  13
     6H11     HCA2  0.0900  13
     6H12     HCA2  0.0900  13
      6C2    CC321  0.0000  14
     6H21     HCA2  0.0900  14
     6H22     HCA2  0.0900  14
      6O2    OC301 -0.3600  14
      7C1    CC321  0.0000  15
     7H11     HCA2  0.0900  15
     7H12     HCA2  0.0900  15
      7C2    CC321  0.0000  16
     7H21     HCA2  0.0900  16
     7H22     HCA2  0.0900  16
      7O2    OC301 -0.3600  16
      8C1    CC321  0.0000  17
     8H11     HCA2  0.0900  17
     8H12     HCA2  0.0900  17
      8C2    CC321  0.0000  18
     8H21     HCA2  0.0900  18
     8H22     HCA2  0.0900  18
      8O2    OC301 -0.3600  18
      9C1    CC321  0.0000  19
     9H11     HCA2  0.0900  19
     9H12     HCA2  0.0900  19
      9C2    CC321  0.0000  20
     9H21     HCA2  0.0900  20
     9H22     HCA2  0.0900  20
      9O2    OC301 -0.3600  20
     10C1    CC321  0.0000  21
    10H11     HCA2  0.0900  21
    10H12     HCA2  0.0900  21
     10C2    CC321  0.0000  22
    10H21     HCA2  0.0900  22
    10H22     HCA2  0.0900  22
     10O2    OC301 -0.3600  22
     11C1    CC321  0.0000  23
    11H11     HCA2  0.0900  23
    11H12     HCA2  0.0900  23
     11C2    CC321  0.0000  24
    11H21     HCA2  0.0900  24
    11H22     HCA2  0.0900  24
     11O2    OC301 -0.3600  24
     12C1    CC321  0.0000  25
    12H11     HCA2  0.0900  25
    12H12     HCA2  0.0900  25
     12C2    CC321  0.0000  26
    12H21     HCA2  0.0900  26
    12H22     HCA2  0.0900  26
     12O2    OC301 -0.3600  26
     13C1    CC321  0.0000  27
    13H11     HCA2  0.0900  27
    13H12     HCA2  0.0900  27
     13C2    CC321  0.0000  28
    13H21     HCA2  0.0900  28
    13H22     HCA2  0.0900  28
     13O2    OC301 -0.3600  28
     14C1    CC321  0.0000  29
    14H11     HCA2  0.0900  29
    14H12     HCA2  0.0900  29
     14C2    CC321  0.0000  30
    14H21     HCA2  0.0900  30
    14H22     HCA2  0.0900  30
     14O2    OC301 -0.3600  30
     15C1    CC321  0.0000  31
    15H11     HCA2  0.0900  31
    15H12     HCA2  0.0900  31
     15C2    CC321  0.0000  32
    15H21     HCA2  0.0900  32
    15H22     HCA2  0.0900  32
     15O2    OC301 -0.3600  32
     16C1    CC321  0.0000  33
    16H11     HCA2  0.0900  33
    16H12     HCA2  0.0900  33
     16C2    CC321  0.0000  34
    16H21     HCA2  0.0900  34
    16H22     HCA2  0.0900  34
     16O2    OC301 -0.3600  34
     17C1    CC321  0.0000  35
    17H11     HCA2  0.0900  35
    17H12     HCA2  0.0900  35
     17C2    CC321  0.0000  36
    17H21     HCA2  0.0900  36
    17H22     HCA2  0.0900  36
     17O2    OC301 -0.3600  36
     18C1    CC321  0.0000  37
    18H11     HCA2  0.0900  37
    18H12     HCA2  0.0900  37
     18C2    CC321  0.0000  38
    18H21     HCA2  0.0900  38
    18H22     HCA2  0.0900  38
     18O2    OC301 -0.3600  38
     19C1    CC321  0.0000  39
    19H11     HCA2  0.0900  39
    19H12     HCA2  0.0900  39
     19C2    CC321  0.0000  40
    19H21     HCA2  0.0900  40
    19H22     HCA2  0.0900  40
     19O2    OC301 -0.3600  40
     20C1    CC321  0.0000  41
    20H11     HCA2  0.0900  41
    20H12     HCA2  0.0900  41
     20C2    CC321  0.0000  42
    20H21     HCA2  0.0900  42
    20H22     HCA2  0.0900  42
     20O2    OC301 -0.3600  42
     21C1    CC321  0.0000  43
    21H11     HCA2  0.0900  43
    21H12     HCA2  0.0900  43
     21C2    CC321  0.0000  44
    21H21     HCA2  0.0900  44
    21H22     HCA2  0.0900  44
     21O2    OC301 -0.3600  44
     22C1    CC321  0.0000  45
    22H11     HCA2  0.0900  45
    22H12     HCA2  0.0900  45
     22C2    CC321  0.0000  46
    22H21     HCA2  0.0900  46
    22H22     HCA2  0.0900  46
     22O2    OC301 -0.3600  46
     23C1    CC321  0.0000  47
    23H11     HCA2  0.0900  47
    23H12     HCA2  0.0900  47
     23C2    CC321  0.0000  48
    23H21     HCA2  0.0900  48
    23H22     HCA2  0.0900  48
     23O2    OC301 -0.3600  48
     24C1    CC321  0.0000  49
    24H11     HCA2  0.0900  49
    24H12     HCA2  0.0900  49
     24C2    CC321  0.0000  50
    24H21     HCA2  0.0900  50
    24H22     HCA2  0.0900  50
     24O2    OC301 -0.3600  50
     25C1    CC321  0.0000  51
    25H11     HCA2  0.0900  51
    25H12     HCA2  0.0900  51
     25C2    CC321  0.0000  52
    25H21     HCA2  0.0900  52
    25H22     HCA2  0.0900  52
     25O2    OC301 -0.3600  52
     26C1    CC321  0.0000  53
    26H11     HCA2  0.0900  53
    26H12     HCA2  0.0900  53
     26C2    CC321  0.0000  54
    26H21     HCA2  0.0900  54
    26H22     HCA2  0.0900  54
     26O2    OC301 -0.3600  54
     27C1    CC321  0.0000  55
    27H11     HCA2  0.0900  55
    27H12     HCA2  0.0900  55
     27C2    CC321  0.0000  56
    27H21     HCA2  0.0900  56
    27H22     HCA2  0.0900  56
     27O2    OC301 -0.3600  56
     28C1    CC321  0.0000  57
    28H11     HCA2  0.0900  57
    28H12     HCA2  0.0900  57
     28C2    CC321  0.0000  58
    28H21     HCA2  0.0900  58
    28H22     HCA2  0.0900  58
     28O2    OC301 -0.3600  58
     29C1    CC321  0.0000  59
    29H11     HCA2  0.0900  59
    29H12     HCA2  0.0900  59
     29C2    CC321  0.0000  60
    29H21     HCA2  0.0900  60
    29H22     HCA2  0.0900  60
     29O2    OC301 -0.3600  60
     30C1    CC321  0.0000  61
    30H11     HCA2  0.0900  61
    30H12     HCA2  0.0900  61
     30C2    CC321  0.0000  62
    30H21     HCA2  0.0900  62
    30H22     HCA2  0.0900  62
     30O2    OC301 -0.3600  62
     31C1    CC321  0.0000  63
    31H11     HCA2  0.0900  63
    31H12     HCA2  0.0900  63
     31C2    CC321  0.0000  64
    31H21     HCA2  0.0900  64
    31H22     HCA2  0.0900  64
     31O2    OC301 -0.3600  64
     32C1    CC321  0.0000  65
    32H11     HCA2  0.0900  65
    32H12     HCA2  0.0900  65
     32C2    CC321  0.0000  66
    32H21     HCA2  0.0900  66
    32H22     HCA2  0.0900  66
     32O2    OC301 -0.3600  66
     33C1    CC321  0.0000  67
    33H11     HCA2  0.0900  67
    33H12     HCA2  0.0900  67
     33C2    CC321  0.0000  68
    33H21     HCA2  0.0900  68
    33H22     HCA2  0.0900  68
     33O2    OC301 -0.3600  68
     34C1    CC321  0.0000  69
    34H11     HCA2  0.0900  69
    34H12     HCA2  0.0900  69
     34C2    CC321  0.0000  70
    34H21     HCA2  0.0900  70
    34H22     HCA2  0.0900  70
     34O2    OC301 -0.3600  70
     35C1    CC321  0.0000  71
    35H11     HCA2  0.0900  71
    35H12     HCA2  0.0900  71
     35C2    CC321  0.0000  72
    35H21     HCA2  0.0900  72
    35H22     HCA2  0.0900  72
     35O2    OC301 -0.3600  72
     36C1    CC321  0.0000  73
    36H11     HCA2  0.0900  73
    36H12     HCA2  0.0900  73
     36C2    CC321  0.0000  74
    36H21     HCA2  0.0900  74
    36H22     HCA2  0.0900  74
     36O2    OC301 -0.3600  74
     37C1    CC321  0.0000  75
    37H11     HCA2  0.0900  75
    37H12     HCA2  0.0900  75
     37C2    CC321  0.0000  76
    37H21     HCA2  0.0900  76
    37H22     HCA2  0.0900  76
     37O2    OC301 -0.3600  76
     38C1    CC321  0.0000  77
    38H11     HCA2  0.0900  77
    38H12     HCA2  0.0900  77
     38C2    CC321  0.0000  78
    38H21     HCA2  0.0900  78
    38H22     HCA2  0.0900  78
     38O2    OC301 -0.3600  78
     39C1    CC321  0.0000  79
    39H11     HCA2  0.0900  79
    39H12     HCA2  0.0900  79
     39C2    CC321  0.0000  80
    39H21     HCA2  0.0900  80
    39H22     HCA2  0.0900  80
     39O2    OC301 -0.3600  80
     40C1    CC321  0.0000  81
    40H11     HCA2  0.0900  81
    40H12     HCA2  0.0900  81
     40C2    CC321  0.0500  82
    40H21     HCA2  0.0900  82
    40H22     HCA2  0.0900  82
     40O2   OC311M -0.6500  82
    40HO2    HCP1M  0.4200  82
  [ bonds ]
      1C1   1O1
      1C1  1H11
      1C1  1H12
      1C1   1C2
      1C2   1O2
      1C2  1H21
      1C2  1H22
      1O2   2C1
      2C1  2H11
      2C1  2H12
      2C1   2C2
      2C2   2O2
      2C2  2H21
      2C2  2H22
      2O2   3C1
      3C1  3H11
      3C1  3H12
      3C1   3C2
      3C2   3O2
      3C2  3H21
      3C2  3H22
      3O2   4C1
      4C1  4H11
      4C1  4H12
      4C1   4C2
      4C2   4O2
      4C2  4H21
      4C2  4H22
      4O2   5C1
      5C1  5H11
      5C1  5H12
      5C1   5C2
      5C2   5O2
      5C2  5H21
      5C2  5H22
      5O2   6C1
      6C1  6H11
      6C1  6H12
      6C1   6C2
      6C2   6O2
      6C2  6H21
      6C2  6H22
      6O2   7C1
      7C1  7H11
      7C1  7H12
      7C1   7C2
      7C2   7O2
      7C2  7H21
      7C2  7H22
      7O2   8C1
      8C1  8H11
      8C1  8H12
      8C1   8C2
      8C2   8O2
      8C2  8H21
      8C2  8H22
      8O2   9C1
      9C1  9H11
      9C1  9H12
      9C1   9C2
      9C2   9O2
      9C2  9H21
      9C2  9H22
      9O2  10C1
     10C1 10H11
     10C1 10H12
     10C1  10C2
     10C2  10O2
     10C2 10H21
     10C2 10H22
     10O2  11C1
     11C1 11H11
     11C1 11H12
     11C1  11C2
     11C2  11O2
     11C2 11H21
     11C2 11H22
     11O2  12C1
     12C1 12H11
     12C1 12H12
     12C1  12C2
     12C2  12O2
     12C2 12H21
     12C2 12H22
     12O2  13C1
     13C1 13H11
     13C1 13H12
     13C1  13C2
     13C2  13O2
     13C2 13H21
     13C2 13H22
     13O2  14C1
     14C1 14H11
     14C1 14H12
     14C1  14C2
     14C2  14O2
     14C2 14H21
     14C2 14H22
     14O2  15C1
     15C1 15H11
     15C1 15H12
     15C1  15C2
     15C2  15O2
     15C2 15H21
     15C2 15H22
     15O2  16C1
     16C1 16H11
     16C1 16H12
     16C1  16C2
     16C2  16O2
     16C2 16H21
     16C2 16H22
     16O2  17C1
     17C1 17H11
     17C1 17H12
     17C1  17C2
     17C2  17O2
     17C2 17H21
     17C2 17H22
     17O2  18C1
     18C1 18H11
     18C1 18H12
     18C1  18C2
     18C2  18O2
     18C2 18H21
     18C2 18H22
     18O2  19C1
     19C1 19H11
     19C1 19H12
     19C1  19C2
     19C2  19O2
     19C2 19H21
     19C2 19H22
     19O2  20C1
     20C1 20H11
     20C1 20H12
     20C1  20C2
     20C2  20O2
     20C2 20H21
     20C2 20H22
     20O2  21C1
     21C1 21H11
     21C1 21H12
     21C1  21C2
     21C2  21O2
     21C2 21H21
     21C2 21H22
     21O2  22C1
     22C1 22H11
     22C1 22H12
     22C1  22C2
     22C2  22O2
     22C2 22H21
     22C2 22H22
     22O2  23C1
     23C1 23H11
     23C1 23H12
     23C1  23C2
     23C2  23O2
     23C2 23H21
     23C2 23H22
     23O2  24C1
     24C1 24H11
     24C1 24H12
     24C1  24C2
     24C2  24O2
     24C2 24H21
     24C2 24H22
     24O2  25C1
     25C1 25H11
     25C1 25H12
     25C1  25C2
     25C2  25O2
     25C2 25H21
     25C2 25H22
     25O2  26C1
     26C1 26H11
     26C1 26H12
     26C1  26C2
     26C2  26O2
     26C2 26H21
     26C2 26H22
     26O2  27C1
     27C1 27H11
     27C1 27H12
     27C1  27C2
     27C2  27O2
     27C2 27H21
     27C2 27H22
     27O2  28C1
     28C1 28H11
     28C1 28H12
     28C1  28C2
     28C2  28O2
     28C2 28H21
     28C2 28H22
     28O2  29C1
     29C1 29H11
     29C1 29H12
     29C1  29C2
     29C2  29O2
     29C2 29H21
     29C2 29H22
     29O2  30C1
     30C1 30H11
     30C1 30H12
     30C1  30C2
     30C2  30O2
     30C2 30H21
     30C2 30H22
     30O2  31C1
     31C1 31H11
     31C1 31H12
     31C1  31C2
     31C2  31O2
     31C2 31H21
     31C2 31H22
     31O2  32C1
     32C1 32H11
     32C1 32H12
     32C1  32C2
     32C2  32O2
     32C2 32H21
     32C2 32H22
     32O2  33C1
     33C1 33H11
     33C1 33H12
     33C1  33C2
     33C2  33O2
     33C2 33H21
     33C2 33H22
     33O2  34C1
     34C1 34H11
     34C1 34H12
     34C1  34C2
     34C2  34O2
     34C2 34H21
     34C2 34H22
     34O2  35C1
     35C1 35H11
     35C1 35H12
     35C1  35C2
     35C2  35O2
     35C2 35H21
     35C2 35H22
     35O2  36C1
     36C1 36H11
     36C1 36H12
     36C1  36C2
     36C2  36O2
     36C2 36H21
     36C2 36H22
     36O2  37C1
     37C1 37H11
     37C1 37H12
     37C1  37C2
     37C2  37O2
     37C2 37H21
     37C2 37H22
     37O2  38C1
     38C1 38H11
     38C1 38H12
     38C1  38C2
     38C2  38O2
     38C2 38H21
     38C2 38H22
     38O2  39C1
     39C1 39H11
     39C1 39H12
     39C1  39C2
     39C2  39O2
     39C2 39H21
     39C2 39H22
     39O2  40C1
     40C1 40H11
     40C1 40H12
     40C1  40C2
     40C2  40O2
     40C2 40H21
     40C2 40H22
     40O2 40HO2
      1O1    CZ
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    C1
       C1    C2
       C2    C3
       C3    C4
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       C1  C101
       C1  C201
       C2   H21
       C2   H22
       C3  C301
       C3  C401
       C4   H41
       C4   H42
       C4   H43
     C101  H101
     C101  H102
     C101  H103
     C201  H201
     C201  H202
     C201  H203
     C301  H301
     C301  H302
     C301  H303
     C401  H401
     C401  H402
     C401  H403

[ UNDPP ]
; [name]
  [ atoms ]
       P2      PG1  1.3400   1
      O22    OG311 -0.7100   1
     HO22     HGP1  0.4400   1
      O23    OG2P1 -0.8600   1
      O24    OG2P1 -0.8600   1
       P1      PG1  1.4600   1
      O12    OG304 -0.6300   1
      O13    OG2P1 -0.8300   1
      O14    OG2P1 -0.8300   1
      O11    OG303 -0.6200   1
      C1A    CG321 -0.0800   1
     H1A1     HGA2  0.0900   1
     H1A2     HGA2  0.0900   1
      C1B    CG2D1 -0.1500   2
      H1B     HGA4  0.1500   2
      C1C    CG2D1  0.0000   3
      C1D    CG331 -0.2700   4
     H1D1     HGA3  0.0900   4
     H1D2     HGA3  0.0900   4
     H1D3     HGA3  0.0900   4
      C1E    CG321 -0.1800   5
     H1E1     HGA2  0.0900   5
     H1E2     HGA2  0.0900   5
      C2A    CG321 -0.1800   6
     H2A1     HGA2  0.0900   6
     H2A2     HGA2  0.0900   6
      C2B    CG2D1 -0.1500   7
      H2B     HGA4  0.1500   7
      C2C    CG2D1  0.0000   8
      C2D    CG331 -0.2700   9
     H2D1     HGA3  0.0900   9
     H2D2     HGA3  0.0900   9
     H2D3     HGA3  0.0900   9
      C2E    CG321 -0.1800  10
     H2E1     HGA2  0.0900  10
     H2E2     HGA2  0.0900  10
      C3A    CG321 -0.1800  11
     H3A1     HGA2  0.0900  11
     H3A2     HGA2  0.0900  11
      C3B    CG2D1 -0.1500  12
      H3B     HGA4  0.1500  12
      C3C    CG2D1  0.0000  13
      C3D    CG331 -0.2700  14
     H3D1     HGA3  0.0900  14
     H3D2     HGA3  0.0900  14
     H3D3     HGA3  0.0900  14
      C3E    CG321 -0.1800  15
     H3E1     HGA2  0.0900  15
     H3E2     HGA2  0.0900  15
      C4A    CG321 -0.1800  16
     H4A1     HGA2  0.0900  16
     H4A2     HGA2  0.0900  16
      C4B    CG2D1 -0.1500  17
      H4B     HGA4  0.1500  17
      C4C    CG2D1  0.0000  18
      C4D    CG331 -0.2700  19
     H4D1     HGA3  0.0900  19
     H4D2     HGA3  0.0900  19
     H4D3     HGA3  0.0900  19
      C4E    CG321 -0.1800  20
     H4E1     HGA2  0.0900  20
     H4E2     HGA2  0.0900  20
      C5A    CG321 -0.1800  21
     H5A1     HGA2  0.0900  21
     H5A2     HGA2  0.0900  21
      C5B    CG2D1 -0.1500  22
      H5B     HGA4  0.1500  22
      C5C    CG2D1  0.0000  23
      C5D    CG331 -0.2700  24
     H5D1     HGA3  0.0900  24
     H5D2     HGA3  0.0900  24
     H5D3     HGA3  0.0900  24
      C5E    CG321 -0.1800  25
     H5E1     HGA2  0.0900  25
     H5E2     HGA2  0.0900  25
      C6A    CG321 -0.1800  26
     H6A1     HGA2  0.0900  26
     H6A2     HGA2  0.0900  26
      C6B    CG2D1 -0.1500  27
      H6B     HGA4  0.1500  27
      C6C    CG2D1  0.0000  28
      C6D    CG331 -0.2700  29
     H6D1     HGA3  0.0900  29
     H6D2     HGA3  0.0900  29
     H6D3     HGA3  0.0900  29
      C6E    CG321 -0.1800  30
     H6E1     HGA2  0.0900  30
     H6E2     HGA2  0.0900  30
      C7A    CG321 -0.1800  31
     H7A1     HGA2  0.0900  31
     H7A2     HGA2  0.0900  31
      C7B    CG2D1 -0.1500  32
      H7B     HGA4  0.1500  32
      C7C    CG2D1  0.0000  33
      C7D    CG331 -0.2700  34
     H7D1     HGA3  0.0900  34
     H7D2     HGA3  0.0900  34
     H7D3     HGA3  0.0900  34
      C7E    CG321 -0.1800  35
     H7E1     HGA2  0.0900  35
     H7E2     HGA2  0.0900  35
      C8A    CG321 -0.1800  36
     H8A1     HGA2  0.0900  36
     H8A2     HGA2  0.0900  36
      C8B    CG2D1 -0.1500  37
      H8B     HGA4  0.1500  37
      C8C    CG2D1  0.0000  38
      C8D    CG331 -0.2700  39
     H8D1     HGA3  0.0900  39
     H8D2     HGA3  0.0900  39
     H8D3     HGA3  0.0900  39
      C8E    CG321 -0.1800  40
     H8E1     HGA2  0.0900  40
     H8E2     HGA2  0.0900  40
      C9A    CG321 -0.1800  41
     H9A1     HGA2  0.0900  41
     H9A2     HGA2  0.0900  41
      C9B    CG2D1 -0.1500  42
      H9B     HGA4  0.1500  42
      C9C    CG2D1  0.0000  43
      C9D    CG331 -0.2700  44
     H9D1     HGA3  0.0900  44
     H9D2     HGA3  0.0900  44
     H9D3     HGA3  0.0900  44
      C9E    CG321 -0.1800  45
     H9E1     HGA2  0.0900  45
     H9E2     HGA2  0.0900  45
     C10A    CG321 -0.1800  46
    H10A1     HGA2  0.0900  46
    H10A2     HGA2  0.0900  46
     C10B    CG2D1 -0.1500  47
     H10B     HGA4  0.1500  47
     C10C    CG2D1  0.0000  48
     C10D    CG331 -0.2700  49
    H10D1     HGA3  0.0900  49
    H10D2     HGA3  0.0900  49
    H10D3     HGA3  0.0900  49
     C10E    CG321 -0.1800  50
    H10E1     HGA2  0.0900  50
    H10E2     HGA2  0.0900  50
     C11A    CG321 -0.1800  51
    H11A1     HGA2  0.0900  51
    H11A2     HGA2  0.0900  51
     C11B    CG2D1 -0.1500  52
     H11B     HGA4  0.1500  52
     C11C    CG2D1  0.0000  53
     C11D    CG331 -0.2700  54
    H11D1     HGA3  0.0900  54
    H11D2     HGA3  0.0900  54
    H11D3     HGA3  0.0900  54
     C11E    CG331 -0.2700  55
    H11E1     HGA3  0.0900  55
    H11E2     HGA3  0.0900  55
    H11E3     HGA3  0.0900  55
  [ bonds ]
      O22  HO22
       P2   O22
       P2   O23
       P2   O24
       P2   O12
       P1   O12
       P1   O13
       P1   O14
       P1   O11
      O11   C1A
      C1A   C1B
      C1C   C1D
      C1C   C1E
      C1B   C1C
      C1A  H1A1
      C1A  H1A2
      C1B   H1B
      C1D  H1D1
      C1D  H1D2
      C1D  H1D3
      C1E  H1E1
      C1E  H1E2
      C1E   C2A
      C2A   C2B
      C2C   C2D
      C2C   C2E
      C2B   C2C
      C2A  H2A1
      C2A  H2A2
      C2B   H2B
      C2D  H2D1
      C2D  H2D2
      C2D  H2D3
      C2E  H2E1
      C2E  H2E2
      C2E   C3A
      C3A   C3B
      C3C   C3D
      C3C   C3E
      C3B   C3C
      C3A  H3A1
      C3A  H3A2
      C3B   H3B
      C3D  H3D1
      C3D  H3D2
      C3D  H3D3
      C3E  H3E1
      C3E  H3E2
      C3E   C4A
      C4A   C4B
      C4C   C4D
      C4C   C4E
      C4B   C4C
      C4A  H4A1
      C4A  H4A2
      C4B   H4B
      C4D  H4D1
      C4D  H4D2
      C4D  H4D3
      C4E  H4E1
      C4E  H4E2
      C4E   C5A
      C5A   C5B
      C5C   C5D
      C5C   C5E
      C5B   C5C
      C5A  H5A1
      C5A  H5A2
      C5B   H5B
      C5D  H5D1
      C5D  H5D2
      C5D  H5D3
      C5E  H5E1
      C5E  H5E2
      C5E   C6A
      C6A   C6B
      C6C   C6D
      C6C   C6E
      C6B   C6C
      C6A  H6A1
      C6A  H6A2
      C6B   H6B
      C6D  H6D1
      C6D  H6D2
      C6D  H6D3
      C6E  H6E1
      C6E  H6E2
      C6E   C7A
      C7A   C7B
      C7C   C7D
      C7C   C7E
      C7B   C7C
      C7A  H7A1
      C7A  H7A2
      C7B   H7B
      C7D  H7D1
      C7D  H7D2
      C7D  H7D3
      C7E  H7E1
      C7E  H7E2
      C7E   C8A
      C8A   C8B
      C8C   C8D
      C8C   C8E
      C8B   C8C
      C8A  H8A1
      C8A  H8A2
      C8B   H8B
      C8D  H8D1
      C8D  H8D2
      C8D  H8D3
      C8E  H8E1
      C8E  H8E2
      C8E   C9A
      C9A   C9B
      C9C   C9D
      C9C   C9E
      C9B   C9C
      C9A  H9A1
      C9A  H9A2
      C9B   H9B
      C9D  H9D1
      C9D  H9D2
      C9D  H9D3
      C9E  H9E1
      C9E  H9E2
      C9E  C10A
     C10A  C10B
     C10C  C10D
     C10C  C10E
     C10B  C10C
     C10A H10A1
     C10A H10A2
     C10B  H10B
     C10D H10D1
     C10D H10D2
     C10D H10D3
     C10E H10E1
     C10E H10E2
     C10E  C11A
     C11A  C11B
     C11C  C11D
     C11C  C11E
     C11B  C11C
     C11A H11A1
     C11A H11A2
     C11B  H11B
     C11D H11D1
     C11D H11D2
     C11D H11D3
     C11E H11E1
     C11E H11E2
     C11E H11E3

; residue topologies from file toppar_c36_jul22/stream/carb/toppar_all36_carb_glycopeptide.str

; residue topologies from file toppar_c36_jul22/stream/carb/toppar_all36_carb_imlab.str

[ A6HEP ]
; 6-deoxy-alpha-D-mannoheptose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC322 -0.1800   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       C7    CC322  0.0500   5
      H71     HCA2  0.0900   5
      H72     HCA2  0.0900   5
       O7    OC311 -0.6500   5
      HO7     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6    C7
       C6   H62
       C5    O5
       C7   H71
       C7   H72
       C7    O7
       O7   HO7

[ A8LEG ]
; 8-epi-alpha-legionaminic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.0700   4
       H5     HCA1  0.0900   4
      N51    NC2D1 -0.4700   4
     HN51     HCP1  0.3100   4
      C51    CC2O1  0.5100   5
      O51    OC2D1 -0.5100   5
     CT51    CC331 -0.2700   6
     HT51     HCA3  0.0900   6
     HT52     HCA3  0.0900   6
     HT53     HCA3  0.0900   6
       C7    CC311  0.0700   7
       H7     HCA1  0.0900   7
      N71    NC2D1 -0.4700   7
     HN71     HCP1  0.3100   7
      C71    CC2O1  0.5100   8
      O71    OC2D1 -0.5100   8
     CT71    CC331 -0.2700   9
     HT71     HCA3  0.0900   9
     HT72     HCA3  0.0900   9
     HT73     HCA3  0.0900   9
       C8    CC312  0.1400  10
       H8     HCA1  0.0900  10
       O8    OC311 -0.6500  10
      HO8     HCP1  0.4200  10
       C9    CC331 -0.2700  11
      H91     HCA3  0.0900  11
      H92     HCA3  0.0900  11
      H93     HCA3  0.0900  11
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5   N51
      N51  HN51
      N51   C51
      C51   O51
      C51  CT51
     CT51  HT51
     CT51  HT52
     CT51  HT53
       C5    C6
       C6    H6
       C6    C7
       C7   N71
       C7    H7
       C6    O6
      N71  HN71
      N71   C71
      C71   O71
      C71  CT71
     CT71  HT71
     CT71  HT72
     CT71  HT73
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9   H93
  [ impropers ]
      C51  CT51   N51   O51
      N51   C51    C5  HN51
      C71  CT71   N71   O71
      N71   C71    C7  HN71

[ AALLA ]
; alpha-D-alluronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ AALLN ]
; alpha-D-allosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ AALLNA ]
; 2-acetyl-2-deoxy-alpha-D-allosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ AALTA ]
; alpha-D-alturonic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ AALTN ]
; alpha-D-altorsamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ AALTNA ]
; 2-acetyl-2-deoxy-alpha-D-altrosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ AARBP ]
; alpha-L-arabinopyranose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ AASC ]
; alpha-Ascarylose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3261 -0.1800   3
      H31     HCA2  0.0900   3
      H32     HCA2  0.0900   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ ACOL ]
; alpha-L-colitose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3261 -0.1800   3
      H31     HCA2  0.0900   3
      H32     HCA2  0.0900   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ ADARBP ]
; alpha-D-arabinopyranose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ ADFUC ]
; alpha-D-fucose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ ADFUCF ]
; alpha-Fucofuranose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C2   CC3151  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3151  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C5    CC312  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5    H5
       C5    C6
       C5    O5
       O5   HO5
       C6   H61
       C6   H62
       C6   H63

[ ADHA ]
; alpha-3-Deoxy-Lyxo-Heptulosaric Acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C7    CC2O2  0.5200   5
      O71    OC2D2 -0.7600   5
      O72    OC2D2 -0.7600   5
  [ bonds ]
       C1   O12
       C1    C2
       C2    O2
       O2   HO2
       C2    C3
       C1   O11
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6    H6
       C6    O6
       C2    O6
       C6    C7
       C7   O71
       C7   O72
  [ impropers ]
       C7    C6   O72   O71

[ ADHEP ]
; alpha D-glycero-D-mannoheptose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC312  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
       C7    CC322  0.0500   6
      H71     HCA2  0.0900   6
      H72     HCA2  0.0900   6
       O7    OC311 -0.6500   6
      HO7     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    C7
       C6    O6
       O6   HO6
       C5    O5
       C7   H71
       C7   H72
       C7    O7
       O7   HO7

[ ADIG ]
; alpha-D-digitoxose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3261 -0.1800   2
      H21     HCA2  0.0900   2
      H22     HCA2  0.0900   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    C3
       C3    H3
       C2   H21
       C2   H22
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ ADPSI ]
; alpha-D-Psicofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ ADRHM ]
; alpha-D-rhamnose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    O2
       C2    H2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ AFRUP ]
; alpha-D-Fructopyranose
  [ atoms ]
       C2   CC3162  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3263  0.0200   1
      H61     HCA2  0.0900   1
      H62     HCA2  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C1    CC321  0.0500   5
      H1A     HCA2  0.0900   5
      H1B     HCA2  0.0900   5
       O1    OC311 -0.6500   5
      HO1     HCP1  0.4200   5
  [ bonds ]
       C2    O2
       O2   HO2
       C2    O6
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       C1   H1A
       C1   H1B
       C1    O1
       O1   HO1
       C2    C1

[ AFUCNA ]
; N-Acetyl-alpha-L-fucosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC331 -0.2700   7
      H61     HCA3  0.0900   7
      H62     HCA3  0.0900   7
      H63     HCA3  0.0900   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ AGALA ]
; 4C1 alpha-D-galactoronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5

[ AGALAA ]
; 2-acetyl-2-deoxy-alpha-D-galactosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CA      CT1  0.2100   4
       HA      HB1  0.1000   4
       N2      NH3 -0.3000   4
      HT1       HC  0.3300   4
      HT2       HC  0.3300   4
      HT3       HC  0.3300   4
       CB      CT3 -0.2700   5
      HB1      HA3  0.0900   5
      HB2      HA3  0.0900   5
      HB3      HA3  0.0900   5
       C3   CC3161  0.1400   6
       H3     HCA1  0.0900   6
       O3    OC311 -0.6500   6
      HO3     HCP1  0.4200   6
       C4   CC3161  0.1400   7
       H4     HCA1  0.0900   7
       O4    OC311 -0.6500   7
      HO4     HCP1  0.4200   7
       C6    CC321  0.0500   8
      H61     HCA2  0.0900   8
      H62     HCA2  0.0900   8
       O6    OC311 -0.6500   8
      HO6     HCP1  0.4200   8
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CA
       CA    HA
       CA    CB
       CA    N2
       CB   HB1
       CB   HB2
       CB   HB3
       N2   HT1
       N2   HT2
       N2   HT3
  [ impropers ]
        C    CA     N     O
        N     C    C2    HN

[ AGALF ]
; alpha-Galactofuranose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C2   CC3151  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3151  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C5    CC312  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C6    CC322  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5    H5
       C5    C6
       C5    O5
       O5   HO5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6

[ AGALN ]
; alpha-D-galactosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ AGLAA ]
; 2-acetyl-2-deoxy-alpha-D-glucoronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC2O2  0.5200   7
      O61    OC2D2 -0.7600   7
      O62    OC2D2 -0.7600   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN
       C6    C5   O62   O61

[ AGLCN ]
; alpha-D-glucosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ AGULA ]
; alpha-D-guluronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ AGULN ]
; alpha-D-gulosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ AGULNA ]
; 2-acetyl-2-deoxy-alpha-D-gulosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ AHEP ]
; alpha glycero-D-mannoheptose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC312  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
       C7    CC322  0.0500   6
      H71     HCA2  0.0900   6
      H72     HCA2  0.0900   6
       O7    OC311 -0.6500   6
      HO7     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    C7
       C6    O6
       O6   HO6
       C5    O5
       C7   H71
       C7   H72
       C7    O7
       O7   HO7

[ AIDON ]
; alpha-L-idosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ AIDONA ]
; 2-acetyl-2-deoxy-alpha-L-idosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ AKDA ]
; 3-deoxy-alpha-D-manno-oct-2-ulopyranosidonic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.4600   1
       O2    OC301 -0.3600   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C9    CC321 -0.1800   2
      H91     HCA2  0.0900   2
      H92     HCA2  0.0900   2
      C10     CEL1 -0.1500   3
      H10     HEL1  0.1500   3
      C11     CEL2 -0.4200   4
     H11A     HEL2  0.2100   4
     H11B     HEL2  0.2100   4
       C3   CC3261 -0.1800   5
      H31     HCA2  0.0900   5
      H32     HCA2  0.0900   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C5   CC3161  0.1400   7
       H5     HCA1  0.0900   7
       O5    OC311 -0.6500   7
      HO5     HCP1  0.4200   7
       C7    CC312  0.1400   8
       H7     HCA1  0.0900   8
       O7    OC311 -0.6500   8
      HO7     HCP1  0.4200   8
       C8    CC322  0.0500   9
      H81     HCA2  0.0900   9
      H82     HCA2  0.0900   9
       O8    OC311 -0.6500   9
      HO8     HCP1  0.4200   9
  [ bonds ]
       C1   O12
       C1    C2
       C2    O2
       C2    C3
       C1   O11
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6    H6
       C6    O6
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    O8
       O8   HO8
       C8   H81
       C8   H82
       C2    O6
       O2    C9
       C9   C10
       C9   H91
       C9   H92
      C10   H10
      C11  H11A
      C11  H11B
      C10   C11

[ AKDN ]
; alpha-D-2-keto-3-deoxynonic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C7    CC312  0.1400   5
       H7     HCA1  0.0900   5
       O7    OC311 -0.6500   5
      HO7     HCP1  0.4200   5
       C8    CC312  0.1400   6
       H8     HCA1  0.0900   6
       O8    OC311 -0.6500   6
      HO8     HCP1  0.4200   6
       C9    CC322  0.0500   7
      H91     HCA2  0.0900   7
      H92     HCA2  0.0900   7
       O9    OC311 -0.6500   7
      HO9     HCP1  0.4200   7
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6    H6
       C6    C7
       C7    O7
       C7    H7
       C6    O6
       O7   HO7
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9    O9
       O9   HO9
  [ impropers ]
       C1    C2   O12   O11

[ AKDO ]
; 3-deoxy-alpha-D-mannooctulosonic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C7    CC312  0.1400   5
       H7     HCA1  0.0900   5
       O7    OC311 -0.6500   5
      HO7     HCP1  0.4200   5
       C8    CC322  0.0500   6
      H81     HCA2  0.0900   6
      H82     HCA2  0.0900   6
       O8    OC311 -0.6500   6
      HO8     HCP1  0.4200   6
  [ bonds ]
       C1   O12
       C1    C2
       C2    O2
       O2   HO2
       C2    C3
       C1   O11
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6    H6
       C6    O6
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    O8
       O8   HO8
       C8   H81
       C8   H82
       C2    O6

[ AKO ]
; D-glycero-alpha-D-talo-oct-2-ulosonic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C7    CC312  0.1400   5
       H7     HCA1  0.0900   5
       O7    OC311 -0.6500   5
      HO7     HCP1  0.4200   5
       C8    CC322  0.0500   6
      H81     HCA2  0.0900   6
      H82     HCA2  0.0900   6
       O8    OC311 -0.6500   6
      HO8     HCP1  0.4200   6
  [ bonds ]
       C1   O12
       C1    C2
       C2    O2
       O2   HO2
       C2    C3
       C1   O11
       C3    O3
       O3   HO3
       C3    H3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6    H6
       C6    O6
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    O8
       O8   HO8
       C8   H81
       C8   H82
       C2    O6

[ AL6ALT ]
; 6-Deoxy-alpha-L-Altrose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ AL6TAL ]
; 6-Deoxy-alpha-L-Talose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ ALALL ]
; alpha-L-allose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ ALALNA ]
; 2-acetyl-2-deoxy-alpha-L-altrosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ ALALT ]
; alpha-L-altrose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ ALALTA ]
; alpha-L-alturonic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ ALARB ]
; alpha-L-Arabinose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ ALEG ]
; alpha-legionaminic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.0700   4
       H5     HCA1  0.0900   4
      N51    NC2D1 -0.4700   4
     HN51     HCP1  0.3100   4
      C51    CC2O1  0.5100   5
      O51    OC2D1 -0.5100   5
     CT51    CC331 -0.2700   6
     HT51     HCA3  0.0900   6
     HT52     HCA3  0.0900   6
     HT53     HCA3  0.0900   6
       C7    CC311  0.0700   7
       H7     HCA1  0.0900   7
      N71    NC2D1 -0.4700   7
     HN71     HCP1  0.3100   7
      C71    CC2O1  0.5100   8
      O71    OC2D1 -0.5100   8
     CT71    CC331 -0.2700   9
     HT71     HCA3  0.0900   9
     HT72     HCA3  0.0900   9
     HT73     HCA3  0.0900   9
       C8    CC312  0.1400  10
       H8     HCA1  0.0900  10
       O8    OC311 -0.6500  10
      HO8     HCP1  0.4200  10
       C9    CC331 -0.2700  11
      H91     HCA3  0.0900  11
      H92     HCA3  0.0900  11
      H93     HCA3  0.0900  11
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5   N51
      N51  HN51
      N51   C51
      C51   O51
      C51  CT51
     CT51  HT51
     CT51  HT52
     CT51  HT53
       C5    C6
       C6    H6
       C6    C7
       C7   N71
       C7    H7
       C6    O6
      N71  HN71
      N71   C71
      C71   O71
      C71  CT71
     CT71  HT71
     CT71  HT72
     CT71  HT73
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9   H93
  [ impropers ]
      C51  CT51   N51   O51
      N51   C51    C5  HN51
      C71  CT71   N71   O71
      N71   C71    C7  HN71

[ ALFRU ]
; alpha-L-Fructofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ ALGAL ]
; alpha-L-galactose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ ALGALF ]
; alpha-L-Galactofuranose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C2   CC3151  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3151  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C5    CC312  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C6    CC322  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5    H5
       C5    C6
       C5    O5
       O5   HO5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6

[ ALGANA ]
; 2-acetyl-2-deoxy-alpha-L-galactosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ ALGLAA ]
; 2-acetyl-2-deoxy-alpha-L-glucoronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC2O2  0.5200   7
      O61    OC2D2 -0.7600   7
      O62    OC2D2 -0.7600   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN
       C6    C5   O62   O61

[ ALGLC ]
; alpha-L-glucose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ ALGLNA ]
; 2-acetyl-2-deoxy-alpha-L-glucosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ ALGUL ]
; alpha-L-gulose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ ALGULA ]
; alpha-L-guluronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ ALGUNA ]
; 2-acetyl-2-deoxy-alpha-L-gulosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ ALIDNA ]
; 2-acetyl-2-deoxy-alpha-L-idosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ ALIDO ]
; alpha-L-idose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ ALMAN ]
; alpha-L-mannose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ ALMANA ]
; 2-acetyl-2-deoxy-alpha-L-mannosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ ALQUI ]
; alpha-L-quinovose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ ALRIB ]
; alpha-L-Ribose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ ALRIBP ]
; alpha-L-Ribopyranose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ ALRULF ]
; alpha-L-ribulofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3251  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       C1    CC321  0.0500   2
      H11     HCA2  0.0900   2
      H12     HCA2  0.0900   2
       O1    OC311 -0.6500   2
      HO1     HCP1  0.4200   2
       C3   CC3151  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3151  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ ALTAGP ]
; alpha-L-tagatopyranose
  [ atoms ]
       C2   CC3162  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3263  0.0200   1
      H61     HCA2  0.0900   1
      H62     HCA2  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C1    CC321  0.0500   5
      H1A     HCA2  0.0900   5
      H1B     HCA2  0.0900   5
       O1    OC311 -0.6500   5
      HO1     HCP1  0.4200   5
  [ bonds ]
       C2    O2
       O2   HO2
       C2    O6
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       C1   H1A
       C1   H1B
       C1    O1
       O1   HO1
       C2    C1

[ ALTAL ]
; alpha-L-talose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ ALTANA ]
; 2-acetyl-2-deoxy-alpha-L-talosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ ALXYL ]
; alpha-L-xylose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ ALYXP ]
; alpha-D-Lyxopyranose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ AMANA ]
; alpha-D-mannuronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ AMANN ]
; alpha-D-mannosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ AMANNA ]
; 2-acetyl-2-deoxy-alpha-D-mannosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ AMU2AC ]
; alpha-N-acetyl-Muramic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
       N2    NC2D1 -0.4700   2
      HN2     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
     HT11     HCA3  0.0900   4
     HT12     HCA3  0.0900   4
     HT13     HCA3  0.0900   4
       C3   CC3161  0.2900   5
       H3     HCA1  0.0900   5
       O3    OC301 -0.3600   5
      CT3    CC311 -0.1100   5
      HT3     HCA1  0.0900   5
      CE3    CC2O2  0.5200   6
      O31    OC2D2 -0.7600   6
      O32    OC2D2 -0.7600   6
      CM3    CC331 -0.2700   7
     HM31     HCA3  0.0900   7
     HM32     HCA3  0.0900   7
     HM33     HCA3  0.0900   7
       C4   CC3161  0.1400   8
       H4     HCA1  0.0900   8
       O4    OC311 -0.6500   8
      HO4     HCP1  0.4200   8
       C6    CC321  0.0500   9
      H61     HCA2  0.0900   9
      H62     HCA2  0.0900   9
       O6    OC311 -0.6500   9
      HO6     HCP1  0.4200   9
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    O3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       C2    N2
       N2   HN2
       N2     C
        C     O
        C    CT
       CT  HT11
       CT  HT12
       CT  HT13
      CE3   O31
       O3   CT3
      CT3   HT3
      CT3   CE3
      CT3   CM3
      CE3   O31
      CE3   O32
      CM3  HM31
      CM3  HM32
      CM3  HM33
  [ impropers ]
        C    CT    N2     O
       N2     C    C2   HN2

[ AMU2GC ]
; alpha-N-Glycolyl-Muramic Acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
       N2    NC2D1 -0.4700   2
      HN2     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
      C10    CC321  0.0500   4
      H10     HCA2  0.0900   4
      H11     HCA2  0.0900   4
      O13    OC311 -0.6500   4
     HO13     HCP1  0.4200   4
       C3   CC3161  0.2900   5
       H3     HCA1  0.0900   5
       O3    OC301 -0.3600   5
      CT3    CC311 -0.1100   5
      HT3     HCA1  0.0900   5
      CE3    CC2O2  0.5200   6
      O31    OC2D2 -0.7600   6
      O32    OC2D2 -0.7600   6
      CM3    CC331 -0.2700   7
     HM31     HCA3  0.0900   7
     HM32     HCA3  0.0900   7
     HM33     HCA3  0.0900   7
       C4   CC3161  0.1400   8
       H4     HCA1  0.0900   8
       O4    OC311 -0.6500   8
      HO4     HCP1  0.4200   8
       C6    CC321  0.0500   9
      H61     HCA2  0.0900   9
      H62     HCA2  0.0900   9
       O6    OC311 -0.6500   9
      HO6     HCP1  0.4200   9
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    O3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       C2    N2
       N2   HN2
       N2     C
        C     O
        C   C10
      C10   H10
      C10   H11
      C10   O13
      O13  HO13
       O3   CT3
      CT3   HT3
      CT3   CE3
      CT3   CM3
      CE3   O31
      CE3   O32
      CM3  HM31
      CM3  HM32
      CM3  HM33
      CE3   O31
  [ impropers ]
        C   C10    N2     O
       N2     C    C2   HN2

[ AMUR ]
; alpha-Muramic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       N2    NC2D1 -0.9100   2
     HN21     HCP1  0.3400   2
     HN22     HCP1  0.3400   2
       C3   CC3161  0.2900   3
       H3     HCA1  0.0900   3
       O3    OC301 -0.3600   3
      CT3    CC311 -0.1100   3
      HT3     HCA1  0.0900   3
      CE3    CC2O2  0.5200   4
      O31    OC2D2 -0.7600   4
      O32    OC2D2 -0.7600   4
      CM3    CC331 -0.2700   5
     HM31     HCA3  0.0900   5
     HM32     HCA3  0.0900   5
     HM33     HCA3  0.0900   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    O3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       C2    N2
       N2  HN21
       N2  HN22
       O3   CT3
      CT3   HT3
      CT3   CE3
      CT3   CM3
      CE3   O31
      CE3   O32
      CM3  HM31
      CM3  HM32
      CM3  HM33
      CE3   O31

[ ANE5GC ]
; alpha-Neu5Gc (N-glycolyl-alpha-D-neuraminic acid)
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.0700   4
       H5     HCA1  0.0900   4
        N    NC2D1 -0.4700   4
       HN     HCP1  0.3100   4
        C    CC2O1  0.5100   5
        O    OC2D1 -0.5100   5
      C10    CC321  0.0500   6
      H10     HCA2  0.0900   6
      H11     HCA2  0.0900   6
      O13    OC311 -0.6500   6
     HO13     HCP1  0.4200   6
       C7    CC312  0.1400   7
       H7     HCA1  0.0900   7
       O7    OC311 -0.6500   7
      HO7     HCP1  0.4200   7
       C8    CC312  0.1400   8
       H8     HCA1  0.0900   8
       O8    OC311 -0.6500   8
      HO8     HCP1  0.4200   8
       C9    CC322  0.0500   9
      H91     HCA2  0.0900   9
      H92     HCA2  0.0900   9
       O9    OC311 -0.6500   9
      HO9     HCP1  0.4200   9
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5     N
        N    HN
        N     C
        C     O
        C   C10
      C10   H10
      C10   H11
      C10   O13
      O13  HO13
       C5    C6
       C6    H6
       C6    C7
       C7    O7
       C7    H7
       C6    O6
       O7   HO7
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9    O9
       O9   HO9
  [ impropers ]
        C   C10     N     O
        N     C    C5    HN

[ ANEU ]
; alpha-D-neuraminic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       N5    NC2D1 -0.9100   4
     HN51     HCP1  0.3400   4
     HN52     HCP1  0.3400   4
       C7    CC312  0.1400   5
       H7     HCA1  0.0900   5
       O7    OC311 -0.6500   5
      HO7     HCP1  0.4200   5
       C8    CC312  0.1400   6
       H8     HCA1  0.0900   6
       O8    OC311 -0.6500   6
      HO8     HCP1  0.4200   6
       C9    CC322  0.0500   7
      H91     HCA2  0.0900   7
      H92     HCA2  0.0900   7
       O9    OC311 -0.6500   7
      HO9     HCP1  0.4200   7
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    N5
       C5    C6
       C6    H6
       C6    C7
       C7    O7
       C7    H7
       C6    O6
       O7   HO7
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9    O9
       O9   HO9
       C5    N5
       N5  HN51
       N5  HN52
  [ impropers ]
       C1    C2   O12   O11

[ AOLI ]
; alpha-D-olivose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3261 -0.1800   2
      H21     HCA2  0.0900   2
      H22     HCA2  0.0900   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    C3
       C3    H3
       C2   H21
       C2   H22
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ APAR ]
; alpha-D-paratose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3261 -0.1800   3
      H31     HCA2  0.0900   3
      H32     HCA2  0.0900   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ APSE ]
; alpha-Pseudaminic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.0700   4
       H5     HCA1  0.0900   4
      N51    NC2D1 -0.4700   4
     HN51     HCP1  0.3100   4
      C51    CC2O1  0.5100   5
      O51    OC2D1 -0.5100   5
     CT51    CC331 -0.2700   6
     HT51     HCA3  0.0900   6
     HT52     HCA3  0.0900   6
     HT53     HCA3  0.0900   6
       C7    CC311  0.0700   7
       H7     HCA1  0.0900   7
      N71    NC2D1 -0.4700   7
     HN71     HCP1  0.3100   7
      C71    CC2O1  0.5100   8
      O71    OC2D1 -0.5100   8
     CT71    CC331 -0.2700   9
     HT71     HCA3  0.0900   9
     HT72     HCA3  0.0900   9
     HT73     HCA3  0.0900   9
       C8    CC312  0.1400  10
       H8     HCA1  0.0900  10
       O8    OC311 -0.6500  10
      HO8     HCP1  0.4200  10
       C9    CC331 -0.2700  11
      H91     HCA3  0.0900  11
      H92     HCA3  0.0900  11
      H93     HCA3  0.0900  11
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5   N51
      N51  HN51
      N51   C51
      C51   O51
      C51  CT51
     CT51  HT51
     CT51  HT52
     CT51  HT53
       C5    C6
       C6    H6
       C6    C7
       C7   N71
       C7    H7
       C6    O6
      N71  HN71
      N71   C71
      C71   O71
      C71  CT71
     CT71  HT71
     CT71  HT72
     CT71  HT73
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9   H93
  [ impropers ]
      C51  CT51   N51   O51
      N51   C51    C5  HN51
      C71  CT71   N71   O71
      N71   C71    C7  HN71

[ APSI ]
; alpha-L-Psicofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ APSIP ]
; alpha-D-psicopyranose
  [ atoms ]
       C2   CC3162  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3263  0.0200   1
      H61     HCA2  0.0900   1
      H62     HCA2  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C1    CC321  0.0500   5
      H1A     HCA2  0.0900   5
      H1B     HCA2  0.0900   5
       O1    OC311 -0.6500   5
      HO1     HCP1  0.4200   5
  [ bonds ]
       C2    O2
       O2   HO2
       C2    O6
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       C1   H1A
       C1   H1B
       C1    O1
       O1   HO1
       C2    C1

[ AQUI ]
; alpha-D-Quinovose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    O2
       C2    H2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ AQUINA ]
; 2-acetyl-2-deoxy-alpha-D-quinovose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC331 -0.2700   7
      H61     HCA3  0.0900   7
      H62     HCA3  0.0900   7
      H63     HCA3  0.0900   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ ARHMNA ]
; N-Acetyl-alpha-L-Rhamnosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC331 -0.2700   7
      H61     HCA3  0.0900   7
      H62     HCA3  0.0900   7
      H63     HCA3  0.0900   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ ARIBP ]
; alpha-D-Ribopyranose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ ASOR ]
; alpha-L-Sorbofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ ASORP ]
; alpha-L-sorbopyranose
  [ atoms ]
       C2   CC3162  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3263  0.0200   1
      H61     HCA2  0.0900   1
      H62     HCA2  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C1    CC321  0.0500   5
      H1A     HCA2  0.0900   5
      H1B     HCA2  0.0900   5
       O1    OC311 -0.6500   5
      HO1     HCP1  0.4200   5
  [ bonds ]
       C2    O2
       O2   HO2
       C2    O6
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       C1   H1A
       C1   H1B
       C1    O1
       O1   HO1
       C2    C1

[ ATAG ]
; alpha-D-Tagatofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ ATAGP ]
; alpha-D-Tagatopyranose
  [ atoms ]
       C2   CC3162  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3263  0.0200   1
      H61     HCA2  0.0900   1
      H62     HCA2  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C1    CC321  0.0500   5
      H1A     HCA2  0.0900   5
      H1B     HCA2  0.0900   5
       O1    OC311 -0.6500   5
      HO1     HCP1  0.4200   5
  [ bonds ]
       C2    O2
       O2   HO2
       C2    O6
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       C1   H1A
       C1   H1B
       C1    O1
       O1   HO1
       C2    C1

[ ATALA ]
; alpha-D-taluronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ ATALN ]
; alpha-D-talosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ ATALNA ]
; 2-acetyl-2-deoxy-alpha-D-talosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ ATYV ]
; alpha-D-tyvelose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3261 -0.1800   3
      H31     HCA2  0.0900   3
      H32     HCA2  0.0900   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ AXULF ]
; alpha-xylulofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3251  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       C1    CC321  0.0500   2
      H11     HCA2  0.0900   2
      H12     HCA2  0.0900   2
       O1    OC311 -0.6500   2
      HO1     HCP1  0.4200   2
       C3   CC3151  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3151  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ B6HEP ]
; 6-deoxy-beta-D-mannoheptose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC322 -0.1800   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       C7    CC322  0.0500   5
      H71     HCA2  0.0900   5
      H72     HCA2  0.0900   5
       O7    OC311 -0.6500   5
      HO7     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6    C7
       C6   H62
       C5    O5
       C7   H71
       C7   H72
       C7    O7
       O7   HO7

[ B8LEG ]
; 8-epi-beta-legionaminic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.0700   4
       H5     HCA1  0.0900   4
      N51    NC2D1 -0.4700   4
     HN51     HCP1  0.3100   4
      C51    CC2O1  0.5100   5
      O51    OC2D1 -0.5100   5
     CT51    CC331 -0.2700   6
     HT51     HCA3  0.0900   6
     HT52     HCA3  0.0900   6
     HT53     HCA3  0.0900   6
       C7    CC311  0.0700   7
       H7     HCA1  0.0900   7
      N71    NC2D1 -0.4700   7
     HN71     HCP1  0.3100   7
      C71    CC2O1  0.5100   8
      O71    OC2D1 -0.5100   8
     CT71    CC331 -0.2700   9
     HT71     HCA3  0.0900   9
     HT72     HCA3  0.0900   9
     HT73     HCA3  0.0900   9
       C8    CC312  0.1400  10
       H8     HCA1  0.0900  10
       O8    OC311 -0.6500  10
      HO8     HCP1  0.4200  10
       C9    CC331 -0.2700  11
      H91     HCA3  0.0900  11
      H92     HCA3  0.0900  11
      H93     HCA3  0.0900  11
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5   N51
      N51  HN51
      N51   C51
      C51   O51
      C51  CT51
     CT51  HT51
     CT51  HT52
     CT51  HT53
       C5    C6
       C6    H6
       C6    C7
       C7   N71
       C7    H7
       C6    O6
      N71  HN71
      N71   C71
      C71   O71
      C71  CT71
     CT71  HT71
     CT71  HT72
     CT71  HT73
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9   H93
  [ impropers ]
      C51  CT51   N51   O51
      N51   C51    C5  HN51
      C71  CT71   N71   O71
      N71   C71    C7  HN71

[ BALLA ]
; beta-D-alluronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ BALLN ]
; beta-D-allosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ BALLNA ]
; 2-acetyl-2-deoxy-beta-D-allosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BALTA ]
; beta-D-alturonic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ BALTN ]
; beta-D-altorsamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ BALTNA ]
; 2-acetyl-2-deoxy-beta-D-altrosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BARBP ]
; beta-L-arabinopyranose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ BASC ]
; beta-Ascarylose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3261 -0.1800   3
      H31     HCA2  0.0900   3
      H32     HCA2  0.0900   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BCOL ]
; beta-L-colitose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3261 -0.1800   3
      H31     HCA2  0.0900   3
      H32     HCA2  0.0900   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BDARBP ]
; beta-D-arabinopyranose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ BDFUC ]
; 4C1 beta-D-fucose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BDFUCF ]
; beta-Fucofuranose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C2   CC3151  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3151  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C5    CC312  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5    H5
       C5    C6
       C5    O5
       O5   HO5
       C6   H61
       C6   H62
       C6   H63

[ BDHA ]
; beta-3-Deoxy-Lyxo-Heptulosaric Acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C7    CC2O2  0.5200   5
      O71    OC2D2 -0.7600   5
      O72    OC2D2 -0.7600   5
  [ bonds ]
       C1   O12
       C1    C2
       C2    O2
       O2   HO2
       C2    C3
       C1   O11
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6    H6
       C6    O6
       C2    O6
       C6    C7
       C7   O71
       C7   O72
  [ impropers ]
       C7    C6   O72   O71

[ BDHEP ]
; alpha D-glycero-D-mannoheptose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC312  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
       C7    CC322  0.0500   6
      H71     HCA2  0.0900   6
      H72     HCA2  0.0900   6
       O7    OC311 -0.6500   6
      HO7     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    C7
       C6    O6
       O6   HO6
       C5    O5
       C7   H71
       C7   H72
       C7    O7
       O7   HO7

[ BDIG ]
; beta-D-digitoxose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3261 -0.1800   2
      H21     HCA2  0.0900   2
      H22     HCA2  0.0900   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    C3
       C3    H3
       C2   H21
       C2   H22
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BDPSI ]
; beta-D-Psicofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ BDRHM ]
; beta-D-rhamnose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    O2
       C2    H2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BFRUP ]
; beta-D-Fructopyranose
  [ atoms ]
       C2   CC3162  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3263  0.0200   1
      H61     HCA2  0.0900   1
      H62     HCA2  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C1    CC321  0.0500   5
      H1A     HCA2  0.0900   5
      H1B     HCA2  0.0900   5
       O1    OC311 -0.6500   5
      HO1     HCP1  0.4200   5
  [ bonds ]
       C2    O2
       O2   HO2
       C2    O6
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       C1   H1A
       C1   H1B
       C1    O1
       O1   HO1
       C2    C1

[ BFUCNA ]
; N-Acetyl-beta-L-fucosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC331 -0.2700   7
      H61     HCA3  0.0900   7
      H62     HCA3  0.0900   7
      H63     HCA3  0.0900   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BGALA ]
; 4C1 beta-D-galactoronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5

[ BGALF ]
; beta-Galactofuranose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C2   CC3151  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3151  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C5    CC312  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C6    CC322  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5    H5
       C5    C6
       C5    O5
       O5   HO5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6

[ BGALN ]
; beta-D-galactosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ BGLCN ]
; beta-D-glucosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ BGLGL ]
; 4C1 beta-D-glucose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
        C    CC2O1  0.5100   5
        O    OC2D1 -0.5100   5
        N    NC2D1 -0.4700   6
       HN     HCP1  0.3100   6
       CA      CT2 -0.0200   6
      HA1      HB2  0.0900   6
      HA2      HB2  0.0900   6
       CT       CC  0.3400   7
      OT1       OC -0.6700   7
      OT2       OC -0.6700   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5     C
        C     O
        C     N
        N    HN
        N    CA
       CA   HA1
       CA   HA2
       CA    CT
       CT   OT1
       CT   OT2
       C5    O5
        C     O
       CT   OT1
  [ impropers ]
       CT    CA   OT2   OT1

[ BGULA ]
; beta-D-guluronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ BGULN ]
; beta-D-gulosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ BGULNA ]
; 2-acetyl-2-deoxy-beta-D-gulosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BHEP ]
; beta glycero-D-mannoheptose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC312  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
       C7    CC322  0.0500   6
      H71     HCA2  0.0900   6
      H72     HCA2  0.0900   6
       O7    OC311 -0.6500   6
      HO7     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    C7
       C6    O6
       O6   HO6
       C5    O5
       C7   H71
       C7   H72
       C7    O7
       O7   HO7

[ BIDON ]
; alpha-L-idosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ BIDONA ]
; 2-acetyl-2-deoxy-beta-L-idosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BKDN ]
; beta-D-2-keto-3-deoxynonic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C7    CC312  0.1400   5
       H7     HCA1  0.0900   5
       O7    OC311 -0.6500   5
      HO7     HCP1  0.4200   5
       C8    CC312  0.1400   6
       H8     HCA1  0.0900   6
       O8    OC311 -0.6500   6
      HO8     HCP1  0.4200   6
       C9    CC322  0.0500   7
      H91     HCA2  0.0900   7
      H92     HCA2  0.0900   7
       O9    OC311 -0.6500   7
      HO9     HCP1  0.4200   7
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6    H6
       C6    C7
       C7    O7
       C7    H7
       C6    O6
       O7   HO7
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9    O9
       O9   HO9
  [ impropers ]
       C1    C2   O12   O11

[ BKO ]
; D-glycero-beta-D-talo-oct-2-ulosonic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C7    CC312  0.1400   5
       H7     HCA1  0.0900   5
       O7    OC311 -0.6500   5
      HO7     HCP1  0.4200   5
       C8    CC322  0.0500   6
      H81     HCA2  0.0900   6
      H82     HCA2  0.0900   6
       O8    OC311 -0.6500   6
      HO8     HCP1  0.4200   6
  [ bonds ]
       C1   O12
       C1    C2
       C2    O2
       O2   HO2
       C2    C3
       C1   O11
       C3    O3
       O3   HO3
       C3    H3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6    H6
       C6    O6
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    O8
       O8   HO8
       C8   H81
       C8   H82
       C2    O6

[ BL6ALT ]
; 6-Deoxy-beta-L-Altrose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BL6TAL ]
; 6-Deoxy-beta-L-Talose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BLALL ]
; beta-L-allose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BLALNA ]
; 2-acetyl-2-deoxy-alpha-L-altrosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BLALT ]
; beta-L-altrose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BLALTA ]
; beta-L-alturonic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ BLARB ]
; beta-L-Arabinose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ BLEG ]
; beta-legionaminic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.0700   4
       H5     HCA1  0.0900   4
      N51    NC2D1 -0.4700   4
     HN51     HCP1  0.3100   4
      C51    CC2O1  0.5100   5
      O51    OC2D1 -0.5100   5
     CT51    CC331 -0.2700   6
     HT51     HCA3  0.0900   6
     HT52     HCA3  0.0900   6
     HT53     HCA3  0.0900   6
       C7    CC311  0.0700   7
       H7     HCA1  0.0900   7
      N71    NC2D1 -0.4700   7
     HN71     HCP1  0.3100   7
      C71    CC2O1  0.5100   8
      O71    OC2D1 -0.5100   8
     CT71    CC331 -0.2700   9
     HT71     HCA3  0.0900   9
     HT72     HCA3  0.0900   9
     HT73     HCA3  0.0900   9
       C8    CC312  0.1400  10
       H8     HCA1  0.0900  10
       O8    OC311 -0.6500  10
      HO8     HCP1  0.4200  10
       C9    CC331 -0.2700  11
      H91     HCA3  0.0900  11
      H92     HCA3  0.0900  11
      H93     HCA3  0.0900  11
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5   N51
      N51  HN51
      N51   C51
      C51   O51
      C51  CT51
     CT51  HT51
     CT51  HT52
     CT51  HT53
       C5    C6
       C6    H6
       C6    C7
       C7   N71
       C7    H7
       C6    O6
      N71  HN71
      N71   C71
      C71   O71
      C71  CT71
     CT71  HT71
     CT71  HT72
     CT71  HT73
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9   H93
  [ impropers ]
      C51  CT51   N51   O51
      N51   C51    C5  HN51
      C71  CT71   N71   O71
      N71   C71    C7  HN71

[ BLFRU ]
; beta-L-Fructofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ BLGAL ]
; beta-L-galactose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BLGALF ]
; alpha-L-Galactofuranose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C2   CC3151  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3151  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C5    CC312  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C6    CC322  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5    H5
       C5    C6
       C5    O5
       O5   HO5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6

[ BLGANA ]
; 2-acetyl-2-deoxy-alpha-L-galactosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BLGLC ]
; beta-L-glucose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BLGLNA ]
; 2-acetyl-2-deoxy-alpha-L-glucosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BLGUL ]
; beta-L-gulose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BLGULA ]
; beta-L-guluronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ BLGUNA ]
; 2-acetyl-2-deoxy-alpha-L-gulosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BLIDNA ]
; 2-acetyl-2-deoxy-alpha-L-idosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BLIDO ]
; beta-L-idose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BLMAN ]
; beta-L-mannose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BLMANA ]
; 2-acetyl-2-deoxy-alpha-L-mannosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BLQUI ]
; beta-L-quinovose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BLRIB ]
; alpha-L-Ribose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ BLRIBP ]
; beta-L-Ribopyranose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ BLRULF ]
; beta-L-ribulofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3251  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       C1    CC321  0.0500   2
      H11     HCA2  0.0900   2
      H12     HCA2  0.0900   2
       O1    OC311 -0.6500   2
      HO1     HCP1  0.4200   2
       C3   CC3151  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3151  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ BLTAGP ]
; beta-L-tagatopyranose
  [ atoms ]
       C2   CC3162  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3263  0.0200   1
      H61     HCA2  0.0900   1
      H62     HCA2  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C1    CC321  0.0500   5
      H1A     HCA2  0.0900   5
      H1B     HCA2  0.0900   5
       O1    OC311 -0.6500   5
      HO1     HCP1  0.4200   5
  [ bonds ]
       C2    O2
       O2   HO2
       C2    O6
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       C1   H1A
       C1   H1B
       C1    O1
       O1   HO1
       C2    C1

[ BLTAL ]
; beta-L-talose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BLTANA ]
; 2-acetyl-2-deoxy-alpha-L-talosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BLXYL ]
; beta-L-xylose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ BLYXP ]
; beta-D-Lyxopyranose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ BMANA ]
; beta-D-mannuronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ BMANN ]
; beta-D-mannosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ BMANNA ]
; 2-acetyl-2-deoxy-beta-D-mannosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BMU2AC ]
; beta-N-acetyl-Muramic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
       N2    NC2D1 -0.4700   2
      HN2     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
     HT11     HCA3  0.0900   4
     HT12     HCA3  0.0900   4
     HT13     HCA3  0.0900   4
       C3   CC3161  0.2900   5
       H3     HCA1  0.0900   5
       O3    OC301 -0.3600   5
      CT3    CC311 -0.1100   5
      HT3     HCA1  0.0900   5
      CE3    CC2O2  0.5200   6
      O31    OC2D2 -0.7600   6
      O32    OC2D2 -0.7600   6
      CM3    CC331 -0.2700   7
     HM31     HCA3  0.0900   7
     HM32     HCA3  0.0900   7
     HM33     HCA3  0.0900   7
       C4   CC3161  0.1400   8
       H4     HCA1  0.0900   8
       O4    OC311 -0.6500   8
      HO4     HCP1  0.4200   8
       C6    CC321  0.0500   9
      H61     HCA2  0.0900   9
      H62     HCA2  0.0900   9
       O6    OC311 -0.6500   9
      HO6     HCP1  0.4200   9
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    O3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       C2    N2
       N2   HN2
       N2     C
        C     O
        C    CT
       CT  HT11
       CT  HT12
       CT  HT13
      CE3   O31
       O3   CT3
      CT3   HT3
      CT3   CE3
      CT3   CM3
      CE3   O31
      CE3   O32
      CM3  HM31
      CM3  HM32
      CM3  HM33
  [ impropers ]
        C    CT    N2     O
       N2     C    C2   HN2

[ BMU2GC ]
; beta-N-Glycolyl-Muramic Acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
       N2    NC2D1 -0.4700   2
      HN2     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
      C10    CC321  0.0500   4
      H10     HCA2  0.0900   4
      H11     HCA2  0.0900   4
      O13    OC311 -0.6500   4
     HO13     HCP1  0.4200   4
       C3   CC3161  0.2900   5
       H3     HCA1  0.0900   5
       O3    OC301 -0.3600   5
      CT3    CC311 -0.1100   5
      HT3     HCA1  0.0900   5
      CE3    CC2O2  0.5200   6
      O31    OC2D2 -0.7600   6
      O32    OC2D2 -0.7600   6
      CM3    CC331 -0.2700   7
     HM31     HCA3  0.0900   7
     HM32     HCA3  0.0900   7
     HM33     HCA3  0.0900   7
       C4   CC3161  0.1400   8
       H4     HCA1  0.0900   8
       O4    OC311 -0.6500   8
      HO4     HCP1  0.4200   8
       C6    CC321  0.0500   9
      H61     HCA2  0.0900   9
      H62     HCA2  0.0900   9
       O6    OC311 -0.6500   9
      HO6     HCP1  0.4200   9
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    O3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       C2    N2
       N2   HN2
       N2     C
        C     O
        C   C10
      C10   H10
      C10   H11
      C10   O13
      O13  HO13
       O3   CT3
      CT3   HT3
      CT3   CE3
      CT3   CM3
      CE3   O31
      CE3   O32
      CM3  HM31
      CM3  HM32
      CM3  HM33
      CE3   O31
  [ impropers ]
        C   C10    N2     O
       N2     C    C2   HN2

[ BMUR ]
; beta-Muramic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       N2    NC2D1 -0.9100   2
     HN21     HCP1  0.3400   2
     HN22     HCP1  0.3400   2
       C3   CC3161  0.2900   3
       H3     HCA1  0.0900   3
       O3    OC301 -0.3600   3
      CT3    CC311 -0.1100   3
      HT3     HCA1  0.0900   3
      CE3    CC2O2  0.5200   4
      O31    OC2D2 -0.7600   4
      O32    OC2D2 -0.7600   4
      CM3    CC331 -0.2700   5
     HM31     HCA3  0.0900   5
     HM32     HCA3  0.0900   5
     HM33     HCA3  0.0900   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    O3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       C2    N2
       N2  HN21
       N2  HN22
       O3   CT3
      CT3   HT3
      CT3   CE3
      CT3   CM3
      CE3   O31
      CE3   O32
      CM3  HM31
      CM3  HM32
      CM3  HM33
      CE3   O31

[ BNE5GC ]
; beta-Neu5Gc (N-glycolyl-beta-D-neuraminic acid)
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.0700   4
       H5     HCA1  0.0900   4
        N    NC2D1 -0.4700   4
       HN     HCP1  0.3100   4
        C    CC2O1  0.5100   5
        O    OC2D1 -0.5100   5
      C10    CC321  0.0500   6
      H10     HCA2  0.0900   6
      H11     HCA2  0.0900   6
      O13    OC311 -0.6500   6
     HO13     HCP1  0.4200   6
       C7    CC312  0.1400   7
       H7     HCA1  0.0900   7
       O7    OC311 -0.6500   7
      HO7     HCP1  0.4200   7
       C8    CC312  0.1400   8
       H8     HCA1  0.0900   8
       O8    OC311 -0.6500   8
      HO8     HCP1  0.4200   8
       C9    CC322  0.0500   9
      H91     HCA2  0.0900   9
      H92     HCA2  0.0900   9
       O9    OC311 -0.6500   9
      HO9     HCP1  0.4200   9
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5     N
        N    HN
        N     C
        C     O
        C   C10
      C10   H10
      C10   H11
      C10   O13
      O13  HO13
       C5    C6
       C6    H6
       C6    C7
       C7    O7
       C7    H7
       C6    O6
       O7   HO7
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9    O9
       O9   HO9
  [ impropers ]
        C   C10     N     O
        N     C    C5    HN

[ BNEU ]
; beta-D-neuraminic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       N5    NC2D1 -0.9100   4
     HN51     HCP1  0.3400   4
     HN52     HCP1  0.3400   4
       C7    CC312  0.1400   5
       H7     HCA1  0.0900   5
       O7    OC311 -0.6500   5
      HO7     HCP1  0.4200   5
       C8    CC312  0.1400   6
       H8     HCA1  0.0900   6
       O8    OC311 -0.6500   6
      HO8     HCP1  0.4200   6
       C9    CC322  0.0500   7
      H91     HCA2  0.0900   7
      H92     HCA2  0.0900   7
       O9    OC311 -0.6500   7
      HO9     HCP1  0.4200   7
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    N5
       C5    C6
       C6    H6
       C6    C7
       C7    O7
       C7    H7
       C6    O6
       O7   HO7
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9    O9
       O9   HO9
       N5  HN51
       N5  HN52
  [ impropers ]
       C1    C2   O12   O11

[ BOLI ]
; beta-D-olivose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3261 -0.1800   2
      H21     HCA2  0.0900   2
      H22     HCA2  0.0900   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    C3
       C3    H3
       C2   H21
       C2   H22
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BPAR ]
; alpha-D-paratose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3261 -0.1800   3
      H31     HCA2  0.0900   3
      H32     HCA2  0.0900   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BPSE ]
; beta-Pseudaminic acid
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.0700   4
       H5     HCA1  0.0900   4
      N51    NC2D1 -0.4700   4
     HN51     HCP1  0.3100   4
      C51    CC2O1  0.5100   5
      O51    OC2D1 -0.5100   5
     CT51    CC331 -0.2700   6
     HT51     HCA3  0.0900   6
     HT52     HCA3  0.0900   6
     HT53     HCA3  0.0900   6
       C7    CC311  0.0700   7
       H7     HCA1  0.0900   7
      N71    NC2D1 -0.4700   7
     HN71     HCP1  0.3100   7
      C71    CC2O1  0.5100   8
      O71    OC2D1 -0.5100   8
     CT71    CC331 -0.2700   9
     HT71     HCA3  0.0900   9
     HT72     HCA3  0.0900   9
     HT73     HCA3  0.0900   9
       C8    CC312  0.1400  10
       H8     HCA1  0.0900  10
       O8    OC311 -0.6500  10
      HO8     HCP1  0.4200  10
       C9    CC331 -0.2700  11
      H91     HCA3  0.0900  11
      H92     HCA3  0.0900  11
      H93     HCA3  0.0900  11
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5   N51
      N51  HN51
      N51   C51
      C51   O51
      C51  CT51
     CT51  HT51
     CT51  HT52
     CT51  HT53
       C5    C6
       C6    H6
       C6    C7
       C7   N71
       C7    H7
       C6    O6
      N71  HN71
      N71   C71
      C71   O71
      C71  CT71
     CT71  HT71
     CT71  HT72
     CT71  HT73
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9   H93
  [ impropers ]
      C51  CT51   N51   O51
      N51   C51    C5  HN51
      C71  CT71   N71   O71
      N71   C71    C7  HN71

[ BPSI ]
; beta-L-Psicofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ BPSIP ]
; beta-D-Psicopyranose
  [ atoms ]
       C2   CC3162  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3263  0.0200   1
      H61     HCA2  0.0900   1
      H62     HCA2  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C1    CC321  0.0500   5
      H1A     HCA2  0.0900   5
      H1B     HCA2  0.0900   5
       O1    OC311 -0.6500   5
      HO1     HCP1  0.4200   5
  [ bonds ]
       C2    O2
       O2   HO2
       C2    O6
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       C1   H1A
       C1   H1B
       C1    O1
       O1   HO1
       C2    C1

[ BQUI ]
; beta-D-Quinovose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    O2
       C2    H2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BQUINA ]
; 2-acetyl-2-deoxy-beta-D-quinovose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC331 -0.2700   7
      H61     HCA3  0.0900   7
      H62     HCA3  0.0900   7
      H63     HCA3  0.0900   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BRHMNA ]
; N-Acetyl-beta-L-Rhamnosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC331 -0.2700   7
      H61     HCA3  0.0900   7
      H62     HCA3  0.0900   7
      H63     HCA3  0.0900   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BRIBP ]
; beta-D-Ribopyranose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ BSOR ]
; beta-L-Sorbofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ BSORP ]
; beta-L-sorbopyranose
  [ atoms ]
       C2   CC3162  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3263  0.0200   1
      H61     HCA2  0.0900   1
      H62     HCA2  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C1    CC321  0.0500   5
      H1A     HCA2  0.0900   5
      H1B     HCA2  0.0900   5
       O1    OC311 -0.6500   5
      HO1     HCP1  0.4200   5
  [ bonds ]
       C2    O2
       O2   HO2
       C2    O6
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       C1   H1A
       C1   H1B
       C1    O1
       O1   HO1
       C2    C1

[ BTAG ]
; beta-D-Tagatofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ BTAGP ]
; beta-D-Tagatopyranose
  [ atoms ]
       C2   CC3162  0.4300   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C6   CC3263  0.0200   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6   OC3C61 -0.4000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5   CC3161  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C1    CC321  0.0500   6
      H1A     HCA2  0.0900   6
      H1B     HCA2  0.0900   6
       O1    OC311 -0.6500   6
      HO1     HCP1  0.4200   6
  [ bonds ]
       C2    O2
       O2   HO2
       C2    O6
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    O5
       O5   HO5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       C1   H1A
       C1   H1B
       C1    O1
       O1   HO1
       C2    C1

[ BTALA ]
; beta-D-taluronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ BTALN ]
; beta-D-talosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.3300   2
       H2     HCA1  0.0900   2
        N    NG3P3 -0.3200   2
      HN1     HGP2  0.3000   2
      HN2     HGP2  0.3000   2
      HN3     HGP2  0.3000   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N   HN1
        N   HN2
        N   HN3

[ BTALNA ]
; 2-acetyl-2-deoxy-beta-D-talosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BTYV ]
; beta-D-tyvelose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3261 -0.1800   3
      H31     HCA2  0.0900   3
      H32     HCA2  0.0900   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BXULF ]
; beta-xylulofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3251  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       C1    CC321  0.0500   2
      H11     HCA2  0.0900   2
      H12     HCA2  0.0900   2
       O1    OC311 -0.6500   2
      HO1     HCP1  0.4200   2
       C3   CC3151  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3151  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ DGLYA ]
; D-Glyceric acid
  [ atoms ]
       C1    CC2O2  0.5200   1
      O1A    OC2D2 -0.7600   1
      O1B    OC2D2 -0.7600   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC322  0.0500   3
      H31     HCA2  0.0900   3
      H32     HCA2  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
  [ bonds ]
       C1    C2
       C1   O1A
       C1   O1B
       C2    C3
       C2    H2
       C2    O2
       O2   HO2
       C3   H31
       C3   H32
       C3    O4
       O4   HO4
  [ impropers ]
       C1    C2   O1B   O1A

[ DPHG ]
; 2,3-DI-PHYTANYL-GLYCEROL
  [ atoms ]
       O1      OHL -0.6900   1
      HO1      HOL  0.3000   1
       C1     CTO2  0.4900   1
       HA     HAL2 -0.0500   1
       HB     HAL2 -0.0500   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21    OC301 -0.3600   2
      C21     CTL2 -0.0800   2
      H1R     HAL2  0.0900   2
      H1S     HAL2  0.0900   2
      C22     CTL2 -0.1800   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31    OC301 -0.3600   3
      C31     CTL2 -0.0800   3
      H1X     HAL2  0.0900   3
      H1Y     HAL2  0.0900   3
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL1 -0.0900   4
      H3R     HAL1  0.0900   4
     C217     CTL3 -0.2700   4
     H17R     HAL3  0.0900   4
     H17S     HAL3  0.0900   4
     H17T     HAL3  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL1 -0.0900   8
      H7R     HAL1  0.0900   8
     C218     CTL3 -0.2700   8
     H18R     HAL3  0.0900   8
     H18S     HAL3  0.0900   8
     H18T     HAL3  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
     C210     CTL2 -0.1800  11
     H10R     HAL2  0.0900  11
     H10S     HAL2  0.0900  11
     C211     CTL1 -0.0900  12
     H11R     HAL1  0.0900  12
     C219     CTL3 -0.2700  12
     H19R     HAL3  0.0900  12
     H19S     HAL3  0.0900  12
     H19T     HAL3  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL1 -0.0900  16
     H15R     HAL1  0.0900  16
     C220     CTL3 -0.2700  16
     H20R     HAL3  0.0900  16
     H20S     HAL3  0.0900  16
     H20T     HAL3  0.0900  16
     C216     CTL3 -0.2700  17
     H16R     HAL3  0.0900  17
     H16S     HAL3  0.0900  17
     H16T     HAL3  0.0900  17
      C33     CTL1 -0.0900  18
      H3X     HAL1  0.0900  18
     C317     CTL3 -0.2700  18
     H17X     HAL3  0.0900  18
     H17Y     HAL3  0.0900  18
     H17Z     HAL3  0.0900  18
      C34     CTL2 -0.1800  19
      H4X     HAL2  0.0900  19
      H4Y     HAL2  0.0900  19
      C35     CTL2 -0.1800  20
      H5X     HAL2  0.0900  20
      H5Y     HAL2  0.0900  20
      C36     CTL2 -0.1800  21
      H6X     HAL2  0.0900  21
      H6Y     HAL2  0.0900  21
      C37     CTL1 -0.0900  22
      H7X     HAL1  0.0900  22
     C318     CTL3 -0.2700  22
     H18X     HAL3  0.0900  22
     H18Y     HAL3  0.0900  22
     H18Z     HAL3  0.0900  22
      C38     CTL2 -0.1800  23
      H8X     HAL2  0.0900  23
      H8Y     HAL2  0.0900  23
      C39     CTL2 -0.1800  24
      H9X     HAL2  0.0900  24
      H9Y     HAL2  0.0900  24
     C310     CTL2 -0.1800  25
     H10X     HAL2  0.0900  25
     H10Y     HAL2  0.0900  25
     C311     CTL1 -0.0900  26
     H11X     HAL1  0.0900  26
     C319     CTL3 -0.2700  26
     H19X     HAL3  0.0900  26
     H19Y     HAL3  0.0900  26
     H19Z     HAL3  0.0900  26
     C312     CTL2 -0.1800  27
     H12X     HAL2  0.0900  27
     H12Y     HAL2  0.0900  27
     C313     CTL2 -0.1800  28
     H13X     HAL2  0.0900  28
     H13Y     HAL2  0.0900  28
     C314     CTL2 -0.1800  29
     H14X     HAL2  0.0900  29
     H14Y     HAL2  0.0900  29
     C315     CTL1 -0.0900  30
     H15X     HAL1  0.0900  30
     C320     CTL3 -0.2700  30
     H20X     HAL3  0.0900  30
     H20Y     HAL3  0.0900  30
     H20Z     HAL3  0.0900  30
     C316     CTL3 -0.2700  31
     H16X     HAL3  0.0900  31
     H16Y     HAL3  0.0900  31
     H16Z     HAL3  0.0900  31
  [ bonds ]
       O1   HO1
       O1    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   H1R
      C21   H1S
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23  C217
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27  C218
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C219
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  C220
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
     C217  H17R
     C217  H17S
     C217  H17T
     C218  H18R
     C218  H18S
     C218  H18T
     C219  H19R
     C219  H19S
     C219  H19T
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   H1X
      C31   H1Y
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33  C317
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37  C318
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  C319
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  C320
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
     C317  H17X
     C317  H17Y
     C317  H17Z
     C318  H18X
     C318  H18Y
     C318  H18Z
     C319  H19X
     C319  H19Y
     C319  H19Z
     C320  H20X
     C320  H20Y
     C320  H20Z

[ ETPP ]
; protonated ethanolamine and diphospate
  [ atoms ]
        N    NG3P3 -0.3000   1
      HN1     HGP2  0.3300   1
      HN2     HGP2  0.3300   1
      HN3     HGP2  0.3300   1
       C9    CG324  0.1300   1
      H91     HGA2  0.0900   1
      H92     HGA2  0.0900   1
       C8    CG321 -0.0800   2
      H81     HGA2  0.0900   2
      H82     HGA2  0.0900   2
      O11    OC30P -0.6200   2
       P1       PC  1.5000   2
      O12    OC30P -0.8200   2
      O13    OC2DP -0.8200   2
      O14    OC2DP -0.7400   2
       P2       PC  1.1000   2
       O2    OC30P -0.9000   2
      O23    OC2DP -0.9000   2
      O24    OC2DP -0.9000   2
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N    C9
       C9   H91
       C9   H92
       C9    C8
       C8   H81
       C8   H82
       C8   O11
      O11    P1
      O12    P1
      O13    P1
      O14    P1
      O12    P2
       O2    P2
       P2   O23
       P2   O24

[ QUITA ]
; alpha-D-Quinovose-N-[(R)-3-hydroxybutyramido]
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.0700   3
       H3     HCA1  0.0900   3
        N    NC2D1 -0.4700   3
       HN     HCP1  0.3100   3
        C    CC2O1  0.5100   4
        O    OC2D1 -0.5100   4
       CT    CC321 -0.1800   5
      HT1     HCA2  0.0900   5
      HT2     HCA2  0.0900   5
       CB      CT1  0.1400   6
       HB      HA1  0.0900   6
      OG1      OH1 -0.6600   6
      HG1        H  0.4300   6
      CG2      CT3 -0.2700   7
     HG21      HA3  0.0900   7
     HG22      HA3  0.0900   7
     HG23      HA3  0.0900   7
       C4   CC3161  0.1400   8
       H4     HCA1  0.0900   8
       O4    OC311 -0.6500   8
      HO4     HCP1  0.4200   8
       C6    CC331 -0.2700   9
      H61     HCA3  0.0900   9
      H62     HCA3  0.0900   9
      H63     HCA3  0.0900   9
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    O4
       C3     N
        N    HN
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT    CB
      OG1    CB
      CG2    CB
       CB    HB
      OG1   HG1
      CG2  HG21
      CG2  HG22
      CG2  HG23
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5
        O     C
  [ impropers ]
        C    CT     N     O
        N     C    C3    HN

; residue topologies from file toppar_c36_jul22/stream/carb/toppar_all36_carb_lignin.str

[ CAT ]
; catechyl C-lignin
  [ atoms ]
       C6    CLG06 -0.1150   1
       H6   HLGR61  0.1150   1
       C2    CLG06 -0.1150   1
       H2   HLGR61  0.1150   1
       C3   CLG06A  0.0750   1
       O3     OLG6 -0.4950   1
      HO3    HLGP1  0.4200   1
       C4   CLG06A  0.0750   1
       O4     OLG6 -0.4950   1
      HO4    HLGP1  0.4200   1
       C5    CLG06 -0.1150   1
       H5   HLGR61  0.1150   1
       C1    CLG06  0.0000   1
       C7    CLG11  0.1500   1
       H7    HLGA1  0.0900   1
       O7     OLG6 -0.6600   1
      HO7    HLGP1  0.4200   1
       C8    CLG11  0.1500   1
       H8    HLGA1  0.0900   1
       O8     OLG6 -0.6600   1
      HO8    HLGP1  0.4200   1
       C9    CLG12  0.0420   1
       O9     OLG6 -0.6420   1
      HO9    HLGP1  0.4200   1
      H91    HLGA2  0.0900   1
      H92    HLGA2  0.0900   1
  [ bonds ]
       C6    C5
       C6    H6
       C6    C1
       C2    C1
       C2    H2
       C2    C3
       C3    C4
       C3    O3
       O3   HO3
       C4    O4
       C4    C5
       O4   HO4
       C5    H5
       C1    C7
       C7    H7
       C7    O7
       C7    C8
       O7   HO7
       C8    H8
       C8    O8
       C8    C9
       O8   HO8
       C9   H91
       C9   H92
       C9    O9
       O9   HO9

[ FERU ]
; ferulic acid, for lignin:hemicellulose crosslinks
  [ atoms ]
       C6    CLG06 -0.1150   1
       H6   HLGR61  0.1150   1
       C2    CLG06 -0.1150   1
       H2   HLGR61  0.1150   1
       C3   CLG06B  0.1150   1
       O3     OLG4 -0.3290   1
      C10    CLG13 -0.0560   1
     H101    HLGA3  0.0900   1
     H102    HLGA3  0.0900   1
     H103    HLGA3  0.0900   1
       C4   CLG06A  0.0750   1
       O4     OLG6 -0.4950   1
      HO4    HLGP1  0.4200   1
       C5    CLG06 -0.1150   1
       H5   HLGR61  0.1150   1
       C1    CLG06  0.0000   1
       C7    CLG01 -0.1500   1
       H7    HLGA4  0.1500   1
       C8    CLG01 -0.0010   1
       H8    HLGA4  0.1500   1
       C9    CLG03  0.6840   1
       O9     OLG6 -0.5950   1
      HO9    HLGP1  0.4200   1
       OC     OLG1 -0.6580   1
  [ bonds ]
       C6    C5
       C6    H6
       C6    C1
       C2    C1
       C2    H2
       C2    C3
       C3    C4
       C3    O3
       O3   C10
      C10  H101
      C10  H102
      C10  H103
       C4    O4
       C4    C5
       O4   HO4
       C5    H5
       C1    C7
       C7    H7
       C7    C8
       C8    H8
       C8    C9
       C9    O9
       C9    OC
       O9   HO9

[ FERUT ]
; ferulate, for lignin:hemicellulose crosslinks
  [ atoms ]
       C6    CLG06 -0.1150   1
       H6   HLGR61  0.1150   1
       C2    CLG06 -0.1150   1
       H2   HLGR61  0.1150   1
       C3   CLG06B  0.1150   1
       O3     OLG4 -0.3290   1
      C10    CLG13 -0.0560   1
     H101    HLGA3  0.0900   1
     H102    HLGA3  0.0900   1
     H103    HLGA3  0.0900   1
       C4   CLG06A  0.0750   1
       O4     OLG6 -0.4950   1
      HO4    HLGP1  0.4200   1
       C5    CLG06 -0.1150   1
       H5   HLGR61  0.1150   1
       C1    CLG06  0.0000   1
       C7    CLG01 -0.1500   1
       H7    HLGA4  0.1500   1
       C8    CLG01 -0.2980   1
       H8    HLGA4  0.1500   1
       C9    CLG04  0.7600   1
       O9     OLG2 -0.8060   1
       OC     OLG2 -0.8060   1
  [ bonds ]
       C6    C5
       C6    H6
       C6    C1
       C2    C1
       C2    H2
       C2    C3
       C3    C4
       C3    O3
       O3   C10
      C10  H101
      C10  H102
      C10  H103
       C4    O4
       C4    C5
       O4   HO4
       C5    H5
       C1    C7
       C7    H7
       C7    C8
       C8    H8
       C8    C9
       C9    O9
       C9    OC

[ GUAI ]
; guaiacyl, G-lignin
  [ atoms ]
       C6    CLG06 -0.1150   1
       H6   HLGR61  0.1150   1
       C2    CLG06 -0.1150   1
       H2   HLGR61  0.1150   1
       C3   CLG06B  0.1150   1
       O3     OLG4 -0.3290   1
      C10    CLG13 -0.0560   1
     H101    HLGA3  0.0900   1
     H102    HLGA3  0.0900   1
     H103    HLGA3  0.0900   1
       C4   CLG06A  0.0750   1
       O4     OLG6 -0.4950   1
      HO4    HLGP1  0.4200   1
       C5    CLG06 -0.1150   1
       H5   HLGR61  0.1150   1
       C1    CLG06  0.0000   1
       C7    CLG11  0.1500   1
       H7    HLGA1  0.0900   1
       O7     OLG6 -0.6600   1
      HO7    HLGP1  0.4200   1
       C8    CLG11  0.1500   1
       H8    HLGA1  0.0900   1
       O8     OLG6 -0.6600   1
      HO8    HLGP1  0.4200   1
       C9    CLG12  0.0420   1
       O9     OLG6 -0.6420   1
      HO9    HLGP1  0.4200   1
      H91    HLGA2  0.0900   1
      H92    HLGA2  0.0900   1
  [ bonds ]
       C6    C5
       C6    H6
       C6    C1
       C2    C1
       C2    H2
       C2    C3
       C3    C4
       C3    O3
       O3   C10
      C10  H101
      C10  H102
      C10  H103
       C4    O4
       C4    C5
       O4   HO4
       C5    H5
       C1    C7
       C7    H7
       C7    O7
       C7    C8
       O7   HO7
       C8    H8
       C8    O8
       C8    C9
       O8   HO8
       C9   H91
       C9   H92
       C9    O9
       O9   HO9

[ PCA ]
; p-coumaric acid, for switchgrass
  [ atoms ]
       C6    CLG06 -0.1150   1
       H6   HLGR61  0.1150   1
       C2    CLG06 -0.1150   1
       H2   HLGR61  0.1150   1
       C3    CLG06 -0.1150   1
       H3   HLGR61  0.1150   1
       C4   CLG06A  0.0750   1
       O4     OLG6 -0.4950   1
      HO4    HLGP1  0.4200   1
       C5    CLG06 -0.1150   1
       H5   HLGR61  0.1150   1
       C1    CLG06  0.0000   1
       C7    CLG01 -0.1500   1
       H7    HLGA4  0.1500   1
       C8    CLG01 -0.2980   1
       H8    HLGA4  0.1500   1
       C9    CLG04  0.7600   1
       O9     OLG2 -0.8060   1
       OC     OLG2 -0.8060   1
  [ bonds ]
       C6    C5
       C6    H6
       C6    C1
       C2    C1
       C2    H2
       C2    C3
       C3    C4
       C3    H3
       C4    O4
       C4    C5
       O4   HO4
       C5    H5
       C1    C7
       C7    H7
       C7    C8
       C8    H8
       C8    C9
       C9    O9
       C9    OC

[ PHP ]
; p-hydroxyphenyl, H-lignin
  [ atoms ]
       C6    CLG06 -0.1150   1
       H6   HLGR61  0.1150   1
       C2    CLG06 -0.1150   1
       H2   HLGR61  0.1150   1
       C3    CLG06 -0.1150   1
       H3   HLGR61  0.1150   1
       C4   CLG06A  0.0750   1
       O4     OLG6 -0.4950   1
      HO4    HLGP1  0.4200   1
       C5    CLG06 -0.1150   1
       H5   HLGR61  0.1150   1
       C1    CLG06  0.0000   1
       C7    CLG11  0.1500   1
       H7    HLGA1  0.0900   1
       O7     OLG6 -0.6600   1
      HO7    HLGP1  0.4200   1
       C8    CLG11  0.1500   1
       H8    HLGA1  0.0900   1
       O8     OLG6 -0.6600   1
      HO8    HLGP1  0.4200   1
       C9    CLG12  0.0420   1
       O9     OLG6 -0.6420   1
      HO9    HLGP1  0.4200   1
      H91    HLGA2  0.0900   1
      H92    HLGA2  0.0900   1
  [ bonds ]
       C6    C5
       C6    H6
       C6    C1
       C2    C1
       C2    H2
       C2    C3
       C3    C4
       C3    H3
       C4    O4
       C4    C5
       O4   HO4
       C5    H5
       C1    C7
       C7    H7
       C7    O7
       C7    C8
       O7   HO7
       C8    H8
       C8    O8
       C8    C9
       O8   HO8
       C9   H91
       C9   H92
       C9    O9
       O9   HO9

[ SYR ]
; Syringyl, S-lignin
  [ atoms ]
       C6    CLG06 -0.1150   1
       H6   HLGR61  0.1150   1
       C2    CLG06 -0.1150   1
       H2   HLGR61  0.1150   1
       C3   CLG06B  0.1150   1
       O3     OLG4 -0.3290   1
      C10    CLG13 -0.0560   1
     H101    HLGA3  0.0900   1
     H102    HLGA3  0.0900   1
     H103    HLGA3  0.0900   1
       C4   CLG06A  0.0750   1
       O4     OLG6 -0.4950   1
      HO4    HLGP1  0.4200   1
       C5   CLG06B  0.1150   1
       O5     OLG4 -0.3290   1
      C11    CLG13 -0.0560   1
     H111    HLGA3  0.0900   1
     H112    HLGA3  0.0900   1
     H113    HLGA3  0.0900   1
       C1    CLG06  0.0000   1
       C7    CLG11  0.1500   1
       H7    HLGA1  0.0900   1
       O7     OLG6 -0.6600   1
      HO7    HLGP1  0.4200   1
       C8    CLG11  0.1500   1
       H8    HLGA1  0.0900   1
       O8     OLG6 -0.6600   1
      HO8    HLGP1  0.4200   1
       C9    CLG12  0.0420   1
       O9     OLG6 -0.6420   1
      HO9    HLGP1  0.4200   1
      H91    HLGA2  0.0900   1
      H92    HLGA2  0.0900   1
  [ bonds ]
       C6    C5
       C6    H6
       C6    C1
       C2    C1
       C2    H2
       C2    C3
       C3    C4
       C3    O3
       O3   C10
      C10  H101
      C10  H102
      C10  H103
       C4    O4
       C4    C5
       O4   HO4
       C5    O5
       O5   C11
      C11  H111
      C11  H112
      C11  H113
       C1    C7
       C7    H7
       C7    O7
       C7    C8
       O7   HO7
       C8    H8
       C8    O8
       C8    C9
       O8   HO8
       C9   H91
       C9   H92
       C9    O9
       O9   HO9

[ TRCN ]
; 
  [ atoms ]
       C6    CLG06 -0.1150   1
       H6   HLGR61  0.1150   1
       C2    CLG06 -0.1150   1
       H2   HLGR61  0.1150   1
       C3   CLG06B  0.1150   1
       O3     OLG4 -0.3290   1
      C10    CLG13 -0.0560   1
     H101    HLGA3  0.0900   1
     H102    HLGA3  0.0900   1
     H103    HLGA3  0.0900   1
       C4   CLG06A  0.0750   1
       O4     OLG6 -0.4950   1
      HO4    HLGP1  0.4200   1
       C5   CLG06B  0.1150   1
       O5     OLG4 -0.3290   1
      C11    CLG13 -0.0560   1
     H111    HLGA3  0.0900   1
     H112    HLGA3  0.0900   1
     H113    HLGA3  0.0900   1
       C1    CLG09  0.0000   1
       C7    CLG09  0.4450   1
       O7     OLG8 -0.4490   1
       C8    CLG07 -0.4630   1
       H8   HLGR62  0.2330   1
       C9    CLG08  0.4900   1
       O9     OLG3 -0.5150   1
      C12    CLG07 -0.3950   1
      C13    CLG07  0.4500   1
      C14    CLG06 -0.1150   1
      C15   CLG06A  0.0750   1
      O15     OLG6 -0.4950   1
     HO15    HLGP1  0.4200   1
      C16    CLG06 -0.1150   1
      C17   CLG06A  0.3150   1
      O17     OLG6 -0.5310   1
     HO17    HLGP1  0.4200   1
      H14   HLGR61  0.1150   1
      H16   HLGR61  0.1150   1
  [ bonds ]
       C6    H6
       C6    C5
       C6    C1
       C2    C3
       C2    H2
       C2    C1
       C3    C4
       C3    O3
       O3   C10
      C10  H101
      C10  H102
      C10  H103
       C4    C5
       C4    O4
       O4   HO4
       C5    O5
       O5   C11
      C11  H111
      C11  H112
      C11  H113
       C1    C7
       C7    O7
       C7    C8
       O7   C13
       C8    H8
       C8    C9
       C9    O9
       C9   C12
      C12   C13
      C12   C17
      C13   C14
      C14   C15
      C14   H14
      C15   C16
      C15   O15
      O15  HO15
      C16   C17
      C16   H16
      C17   O17
      O17  HO17

; residue topologies from file toppar_c36_jul22/top_all36_carb.rtf

[ AALL ]
; 4C1 alpha-D-allose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ AALT ]
; 4C1 alpha-D-altrose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ AARB ]
; alpha-Arabinose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ ABEQ ]
; abequose, 3,6-didexoxy-alpha-D-xylo-hexose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3261 -0.1800   3
      H31     HCA2  0.0900   3
      H32     HCA2  0.0900   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ ADEO ]
; alpha-Deoxy-Ribose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3251 -0.1800   3
      H21     HCA2  0.0900   3
      H22     HCA2  0.0900   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       C4    C5
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ AFRU ]
; alpha-Fructofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ AFUC ]
; alpha-L-fucose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ AGAL ]
; 4C1 alpha-D-galactose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ AGALNA ]
; 2-acetyl-2-deoxy-alpha-D-galactosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ AGLC ]
; 4C1 alpha-D-glucose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ AGLCA ]
; 4C1 alpha-D-glucoronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ AGLCNA ]
; 2-acetyl-2-deoxy-alpha-D-glucosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ AGUL ]
; 4C1 alpha-D-gulose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ AIDO ]
; 4C1 alpha-D-idose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ AIDOA ]
; alpha-L-iduronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ ALLOSE ]
; D-Allose, open, free aldehdye
  [ atoms ]
       C1    CC2O4  0.2000   1
       O1    OC2D4 -0.4000   1
       H1     HCR1  0.0600   1
       C2    CC312  0.2800   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C3    CC312  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
       C4    CC312  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5    CC312  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
       C6    CC322  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5
  [ impropers ]
       C1    C2    O1    H1

[ ALYF ]
; alpha-Lyxofuranose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ AMAN ]
; 4C1 alpha-D-mannose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ ANE5AC ]
; alpha-Neu5Ac (N-acetyl-alpha-D-neuraminic acid)
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.0700   4
       H5     HCA1  0.0900   4
        N    NC2D1 -0.4700   4
       HN     HCP1  0.3100   4
        C    CC2O1  0.5100   5
        O    OC2D1 -0.5100   5
       CT    CC331 -0.2700   6
      HT1     HCA3  0.0900   6
      HT2     HCA3  0.0900   6
      HT3     HCA3  0.0900   6
       C7    CC312  0.1400   7
       H7     HCA1  0.0900   7
       O7    OC311 -0.6500   7
      HO7     HCP1  0.4200   7
       C8    CC312  0.1400   8
       H8     HCA1  0.0900   8
       O8    OC311 -0.6500   8
      HO8     HCP1  0.4200   8
       C9    CC322  0.0500   9
      H91     HCA2  0.0900   9
      H92     HCA2  0.0900   9
       O9    OC311 -0.6500   9
      HO9     HCP1  0.4200   9
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5     N
        N    HN
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
       C5    C6
       C6    H6
       C6    C7
       C7    O7
       C7    H7
       C6    O6
       O7   HO7
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9    O9
       O9   HO9
  [ impropers ]
        C    CT     N     O
        N     C    C5    HN
       C1    C2   O12   O11

[ ARHM ]
; alpha-L-rhamnose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ ARHMOA ]
; 2-O-Acetyl-alpha-L-rhamnose (alpha-6-Deoxy-L-mannose)
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1700   2
       H2     HCA1  0.0900   2
       O2    OC301 -0.4900   2
      CA2    CC2O5  0.9000   2
      OA2    OC2D1 -0.6300   2
      CB2    CC331 -0.3100   2
      HB1     HCA3  0.0900   2
      HB2     HCA3  0.0900   2
      HB3     HCA3  0.0900   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5
       O2   CA2
      CA2   OA2
      CA2   CB2
      CB2   HB1
      CB2   HB2
      CB2   HB3

[ ARIB ]
; alpha-Ribose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ ATAL ]
; 4C1 alpha-D-talose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ AXYF ]
; alpha-Xylofuranose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ AXYL ]
; alpha-D-xylose (a-glucose w/o exocyclic moiety) og
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ BALL ]
; 4C1 beta-D-allose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BALT ]
; 4C1 beta-D-altrose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BARB ]
; beta-Arabinose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ BDEO ]
; beta-Deoxy-Ribose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3251 -0.1800   3
      H21     HCA2  0.0900   3
      H22     HCA2  0.0900   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       C4    C5
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ BFRU ]
; beta-Fructofuranose
  [ atoms ]
       O5   OC3C51 -0.4000   1
       C2   CC3051  0.4300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C5   CC3153  0.1100   1
       H5     HCA1  0.0900   1
       C6    CC321  0.0500   2
      H61     HCA2  0.0900   2
      H62     HCA2  0.0900   2
       O6    OC311 -0.6500   2
      HO6     HCP1  0.4200   2
       C1    CC321  0.0500   3
      H11     HCA2  0.0900   3
      H12     HCA2  0.0900   3
       O1    OC311 -0.6500   3
      HO1     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3151  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
  [ bonds ]
       O5    C2
       C2    C1
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C5    O5
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C1   H11
       C1   H12
       C1    O1
       O1   HO1

[ BFUC ]
; beta-L-fucose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BGAL ]
; 4C1 beta-D-galactose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BGALNA ]
; 2-acetyl-2-deoxy-beta-D-galactosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BGLC ]
; 4C1 beta-D-glucose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BGLCA ]
; 4C1 beta-D-glucoronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ BGLCA0 ]
; 4C1 beta-D-glucoronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.0000   5
      O61    OC2D2  0.0000   5
      O62    OC2D2  0.0000   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ BGLCN0 ]
; 2-acetyl-2-deoxy-beta-D-glucosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161 -0.0900   2
       H2     HCA1  0.0900   2
        N    NC2D1  0.0000   2
       HN     HCP1  0.0000   2
        C    CC2O1  0.0000   3
        O    OC2D1  0.0000   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BGLCNA ]
; 2-acetyl-2-deoxy-beta-D-glucosamine
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.0700   2
       H2     HCA1  0.0900   2
        N    NC2D1 -0.4700   2
       HN     HCP1  0.3100   2
        C    CC2O1  0.5100   3
        O    OC2D1 -0.5100   3
       CT    CC331 -0.2700   4
      HT1     HCA3  0.0900   4
      HT2     HCA3  0.0900   4
      HT3     HCA3  0.0900   4
       C3   CC3161  0.1400   5
       H3     HCA1  0.0900   5
       O3    OC311 -0.6500   5
      HO3     HCP1  0.4200   5
       C4   CC3161  0.1400   6
       H4     HCA1  0.0900   6
       O4    OC311 -0.6500   6
      HO4     HCP1  0.4200   6
       C6    CC321  0.0500   7
      H61     HCA2  0.0900   7
      H62     HCA2  0.0900   7
       O6    OC311 -0.6500   7
      HO6     HCP1  0.4200   7
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2     N
        N    HN
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
  [ impropers ]
        C    CT     N     O
        N     C    C2    HN

[ BGUL ]
; 4C1 beta-D-gulose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BIDO ]
; 4C1 beta-D-idose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BIDOA ]
; beta-L-iduronic acid
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC2O2  0.5200   5
      O61    OC2D2 -0.7600   5
      O62    OC2D2 -0.7600   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   O61
       C6   O62
       C5    O5
  [ impropers ]
       C6    C5   O62   O61

[ BLYF ]
; beta-Lyxofuranose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ BMAN ]
; 4C1 beta-D-mannose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BNE5AC ]
; beta-Neu5Ac (N-acetyl-alpha-D-neuraminic acid)
  [ atoms ]
       C1    CC2O2  0.3000   1
      O11    OC2D2 -0.6000   1
      O12    OC2D2 -0.6000   1
       C2   CC3062  0.3300   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
       C6   CC3163  0.1100   1
       H6     HCA1  0.0900   1
       O6   OC3C61 -0.4000   1
       C3   CC3261 -0.1800   2
      H31     HCA2  0.0900   2
      H32     HCA2  0.0900   2
       C4   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
       C5   CC3161  0.0700   4
       H5     HCA1  0.0900   4
        N    NC2D1 -0.4700   4
       HN     HCP1  0.3100   4
        C    CC2O1  0.5100   5
        O    OC2D1 -0.5100   5
       CT    CC331 -0.2700   6
      HT1     HCA3  0.0900   6
      HT2     HCA3  0.0900   6
      HT3     HCA3  0.0900   6
       C7    CC312  0.1400   7
       H7     HCA1  0.0900   7
       O7    OC311 -0.6500   7
      HO7     HCP1  0.4200   7
       C8    CC312  0.1400   8
       H8     HCA1  0.0900   8
       O8    OC311 -0.6500   8
      HO8     HCP1  0.4200   8
       C9    CC322  0.0500   9
      H91     HCA2  0.0900   9
      H92     HCA2  0.0900   9
       O9    OC311 -0.6500   9
      HO9     HCP1  0.4200   9
  [ bonds ]
       C1   O11
       C1   O12
       C2    O2
       C2    C1
       O2   HO2
       C2    O6
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5     N
        N    HN
        N     C
        C     O
        C    CT
       CT   HT1
       CT   HT2
       CT   HT3
       C5    C6
       C6    H6
       C6    C7
       C7    O7
       C7    H7
       C6    O6
       O7   HO7
       C7    C8
       C8    H8
       C8    O8
       O8   HO8
       C8    C9
       C9   H91
       C9   H92
       C9    O9
       O9   HO9
  [ impropers ]
        C    CT     N     O
        N     C    C5    HN
       C1    C2   O12   O11

[ BRHM ]
; beta-L-rhamnose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC331 -0.2700   5
      H61     HCA3  0.0900   5
      H62     HCA3  0.0900   5
      H63     HCA3  0.0900   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       C5    O5

[ BRIB ]
; beta-Ribose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ BTAL ]
; 4C1 beta-D-talose
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3163  0.1100   1
       H5     HCA1  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C6    CC321  0.0500   5
      H61     HCA2  0.0900   5
      H62     HCA2  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5

[ BXYF ]
; beta-Xylofuranose
  [ atoms ]
       O4   OC3C51 -0.4000   1
       C1   CC3152  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C4   CC3153  0.1100   1
       H4     HCA1  0.0900   1
       C5    CC321  0.0500   2
      H51     HCA2  0.0900   2
      H52     HCA2  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3151  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3151  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
  [ bonds ]
       O4    C1
       C1    H1
       C1    O1
       O1   HO1
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    C5
       C4    O4
       C5   H51
       C5   H52
       C5    O5
       O5   HO5

[ BXYL ]
; beta-D-xylose (b-glucose w/o exocyclic moiety) og
  [ atoms ]
       C1   CC3162  0.3400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3263  0.0200   1
      H51     HCA2  0.0900   1
      H52     HCA2  0.0900   1
       O5   OC3C61 -0.4000   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    O5
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5   H52
       C5    O5

[ DALTOL ]
; D-ALTritOL (same as talitol)
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ DARAOL ]
; D-ARAbitOL (same as lyxitol)
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC322  0.0500   5
      H51     HCA2  0.0900   5
      H52     HCA2  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5    O5
       O5   HO5
       C5   H52

[ DGLUOL ]
; D-GLUcitOL (sorbitol)
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ DGULOL ]
; D-GULitOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ DIDIOL ]
; D-IDItOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ DMANOL ]
; D-MANnitOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ DTHROL ]
; D-THReitOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC322  0.0500   4
      H41     HCA2  0.0900   4
      H42     HCA2  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4   H41
       C4    O4
       O4   HO4
       C4   H42

[ INI1 ]
; cyclic  myi-inositol
  [ atoms ]
       C1   CC3161  0.1400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2   CC3161  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3   CC3161  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4   CC3161  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5   CC3161  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6   CC3161  0.1400   6
       H6     HCA1  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    C6
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ INI2 ]
; cyclic  epi-inositol
  [ atoms ]
       C1   CC3161  0.1400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3161  0.1400   2
       H5     HCA1  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3161  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3161  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3161  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
       C6   CC3161  0.1400   6
       H6     HCA1  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    C6
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ INI3 ]
; cyclic  allo-inositol
  [ atoms ]
       C1   CC3161  0.1400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3161  0.1400   2
       H5     HCA1  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3161  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3161  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3161  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
       C6   CC3161  0.1400   6
       H6     HCA1  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    C6
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ INI4 ]
; cyclic  l-chiro-inositol
  [ atoms ]
       C1   CC3161  0.1400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3161  0.1400   2
       H5     HCA1  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3161  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3161  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3161  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
       C6   CC3161  0.1400   6
       H6     HCA1  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    C6
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ INI5 ]
; cyclic  muco-inositol
  [ atoms ]
       C1   CC3161  0.1400   1
       H1     HCA1  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C5   CC3161  0.1400   2
       H5     HCA1  0.0900   2
       O5    OC311 -0.6500   2
      HO5     HCP1  0.4200   2
       C2   CC3161  0.1400   3
       H2     HCA1  0.0900   3
       O2    OC311 -0.6500   3
      HO2     HCP1  0.4200   3
       C3   CC3161  0.1400   4
       H3     HCA1  0.0900   4
       O3    OC311 -0.6500   4
      HO3     HCP1  0.4200   4
       C4   CC3161  0.1400   5
       H4     HCA1  0.0900   5
       O4    OC311 -0.6500   5
      HO4     HCP1  0.4200   5
       C6   CC3161  0.1400   6
       H6     HCA1  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1    H1
       O1   HO1
       C1    C6
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ LALTOL ]
; L-ALTritOL (same as talitol)
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ LARAOL ]
; L-ARAbitOL (same as lyxitol)
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC322  0.0500   5
      H51     HCA2  0.0900   5
      H52     HCA2  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5    O5
       O5   HO5
       C5   H52

[ LGLUOL ]
; L-GLUcitOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ LGULOL ]
; L-GULitOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ LIDIOL ]
; L-IDItOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ LMANOL ]
; L-MANnitOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ LTHROL ]
; L-THReitOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC322  0.0500   4
      H41     HCA2  0.0900   4
      H42     HCA2  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4   H41
       C4    O4
       O4   HO4
       C4   H42

[ MALLOL ]
; Meso-ALLitOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ MERYOL ]
; Meso-ERYthritOL (mertitol)
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC322  0.0500   4
      H41     HCA2  0.0900   4
      H42     HCA2  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4   H41
       C4    O4
       O4   HO4
       C4   H42

[ MGALOL ]
; Meso-GALacticOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC312  0.1400   5
       H5     HCA1  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
       C6    CC322  0.0500   6
      H61     HCA2  0.0900   6
      H62     HCA2  0.0900   6
       O6    OC311 -0.6500   6
      HO6     HCP1  0.4200   6
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5

[ MGLYOL ]
; Meso-GLYcerOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC322  0.0500   3
      H31     HCA2  0.0900   3
      H32     HCA2  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3   H31
       C3    O3
       O3   HO3
       C3   H32

[ MRIBOL ]
; Meso-RIBitOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC322  0.0500   5
      H51     HCA2  0.0900   5
      H52     HCA2  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5    O5
       O5   HO5
       C5   H52

[ MXYLOL ]
; Meso-XYLitOL
  [ atoms ]
       C1    CC322  0.0500   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC312  0.1400   2
       H2     HCA1  0.0900   2
       O2    OC311 -0.6500   2
      HO2     HCP1  0.4200   2
       C3    CC312  0.1400   3
       H3     HCA1  0.0900   3
       O3    OC311 -0.6500   3
      HO3     HCP1  0.4200   3
       C4    CC312  0.1400   4
       H4     HCA1  0.0900   4
       O4    OC311 -0.6500   4
      HO4     HCP1  0.4200   4
       C5    CC322  0.0500   5
      H51     HCA2  0.0900   5
      H52     HCA2  0.0900   5
       O5    OC311 -0.6500   5
      HO5     HCP1  0.4200   5
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    H2
       C2    O2
       O2   HO2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5   H51
       C5    O5
       O5   HO5
       C5   H52

[ PSICOS ]
; D-Psicose, open, free ketose
  [ atoms ]
       C1    CC322  0.0900   1
      H11     HCA2  0.0900   1
      H12     HCA2  0.0900   1
       O1    OC311 -0.6500   1
      HO1     HCP1  0.4200   1
       C2    CC2O3  0.4000   1
       O2    OC2D3 -0.4800   1
       C3    CC312  0.1800   1
       H3     HCA1  0.0900   1
       O3    OC311 -0.6500   1
      HO3     HCP1  0.4200   1
       C4    CC312  0.1400   2
       H4     HCA1  0.0900   2
       O4    OC311 -0.6500   2
      HO4     HCP1  0.4200   2
       C5    CC312  0.1400   3
       H5     HCA1  0.0900   3
       O5    OC311 -0.6500   3
      HO5     HCP1  0.4200   3
       C6    CC322  0.0500   4
      H61     HCA2  0.0900   4
      H62     HCA2  0.0900   4
       O6    OC311 -0.6500   4
      HO6     HCP1  0.4200   4
  [ bonds ]
       C1    O1
       C1   H11
       O1   HO1
       C1   H12
       C1    C2
       C2    O2
       C2    C3
       C3    H3
       C3    O3
       O3   HO3
       C3    C4
       C4    H4
       C4    O4
       O4   HO4
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6    O6
       O6   HO6
       C5    O5
       O5   HO5
  [ impropers ]
       C2    C1    C3    O2
; CHARMM-port for GROMACS
; created with charmm2gmx version 0.7.dev35+g8845a0f on 2022-11-10 13:38:52.939375
; Code: https://gitlab.com/awacha/charmm2gmx
; Documentation: https://awacha.gitlab.com/charmm2gmx
; Charmm2GMX written by András Wacha, based on the original port by 
; E. Prabhu Raman, Justin A. Lemkul, Robert Best and Alexander D. MacKerell, Jr.
; Residue topology information from the CHARMM force field

; Col 1: Type of bond 
; Col 2: Type of angles 
; Col 3: Type of proper dihedrals 
; Col 4: Type of improper dihedrals 
; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. 
; Col 6: Number of excluded neighbors for nonbonded interactions 
; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 
; Col 8: Remove propers over the same bond as an improper if it is 1 
; bonds  angles  dihedrals  impropers  all_dihedrals  nrexcl  HH14  RemoveDih 
    1       5        9          2            1           3      1       0

; residue topologies from file toppar_c36_jul22/top_all36_cgenff.rtf

[ 11BPO ]
; C8H8N2, 1,1-bipyrrole, lf
  [ atoms ]
       C2   CG2R51 -0.0400   1
       H2    HGR52  0.1400   1
       N1   NG2R57  0.0000   1
       C5   CG2R51 -0.0400   1
       H5    HGR52  0.1400   1
       C4   CG2R51 -0.2500   1
       H4    HGR51  0.1500   1
       C3   CG2R51 -0.2500   1
       H3    HGR51  0.1500   1
       C8   CG2R51 -0.2500   1
       H8    HGR51  0.1500   1
       C7   CG2R51 -0.0400   1
       H7    HGR52  0.1400   1
       N6   NG2R57  0.0000   1
      C10   CG2R51 -0.0400   1
      H10    HGR52  0.1400   1
       C9   CG2R51 -0.2500   1
       H9    HGR51  0.1500   1
  [ bonds ]
       C2    H2
       C2    N1
       C2    C3
       N1    C5
       N1    N6
       C5    H5
       C5    C4
       C4    H4
       C4    C3
       C3    H3
       C8    H8
       C8    C7
       C8    C9
       C7    H7
       C7    N6
       N6   C10
      C10   H10
      C10    C9
       C9    H9

[ 12MU ]
; C3H8N2O1, N1,N2-dimethylurea, yxu
  [ atoms ]
       C1    CG331 -0.0500   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       N1    NG2S1 -0.4400   1
       H1     HGP1  0.3000   1
        C    CG2O6  0.2500   1
        O    OG2D1 -0.4100   1
       N2    NG2S1 -0.4400   1
       H2     HGP1  0.3000   1
       C2    CG331 -0.0500   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
      H13    C1
      H12    C1
       C1   H11
       C1    N1
       H1    N1
       N1     C
        C     O
        C    N2
       H2    N2
       N2    C2
      H23    C2
       C2   H22
       C2   H21
  [ impropers ]
        C    N1    N2     O

[ 13BPO ]
; C8H8N2, 1,3-bipyrrole, lf
  [ atoms ]
       N1   NG2R57 -0.3500   1
       C2   CG2R51 -0.0400   1
       H2    HGR52  0.1400   1
       C3   CG2R51 -0.2500   1
       H3    HGR51  0.1500   1
       C4   CG2R51 -0.2500   1
       H4    HGR51  0.1500   1
       C5   CG2R51 -0.0400   1
       H5    HGR52  0.1400   1
       N6   NG2R51 -0.3500   1
       H6     HGP1  0.3500   1
       C7   CG2R51 -0.0400   1
       H7    HGR52  0.1400   1
       C8   CG2R57  0.2500   1
       C9   CG2R51 -0.2500   1
       H9    HGR51  0.1500   1
      C10   CG2R51 -0.0400   1
      H10    HGR52  0.1400   1
  [ bonds ]
       N1    C5
       N1    C2
       N1    C8
       C2    C3
       C2    H2
       C3    C4
       C3    H3
       C4    C5
       C4    H4
       C5    H5
       N6   C10
       N6    C7
       N6    H6
       C7    C8
       C7    H7
       C8    C9
       C9   C10
       C9    H9
      C10   H10

[ 14MN ]
; C12H12, 1,4-dimethylnaphtalene, kevo for gsk/ibm
  [ atoms ]
       C1   CG2R61  0.0000   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61  0.0000   1
       C5   CG2R61  0.0000   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61  0.0000   1
      C11    CG331 -0.2700   1
     H111     HGA3  0.0900   1
     H112     HGA3  0.0900   1
     H113     HGA3  0.0900   1
      C41    CG331 -0.2700   1
     H411     HGA3  0.0900   1
     H412     HGA3  0.0900   1
     H413     HGA3  0.0900   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C5   C10
       C1   C10
       C1   C11
       C2    H2
       C3    H3
       C4   C41
       C6    H6
       C7    H7
       C8    H8
       C9    H9
      C11  H111
      C11  H112
      C11  H113
      C41  H411
      C41  H412
      C41  H413

[ 15HE ]
; C6H10, 1,5-hexadiene, yxu
  [ atoms ]
       C1    CG2D2 -0.4200   1
      H11     HGA5  0.2100   1
      H12     HGA5  0.2100   1
       C2    CG2D1 -0.1500   2
       H2     HGA4  0.1500   2
       C3    CG321 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4    CG321 -0.1800   4
      H41     HGA2  0.0900   4
      H42     HGA2  0.0900   4
       C5    CG2D1 -0.1500   5
       H5     HGA4  0.1500   5
       C6    CG2D2 -0.4200   6
      H61     HGA5  0.2100   6
      H62     HGA5  0.2100   6
  [ bonds ]
       C1   H12
       C1    C2
       C2    H2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C1   H11

[ 18NFD ]
; C8H6N2, 1,8-naphthyridine, erh
  [ atoms ]
       N1   NG2R62 -0.6600   1
       C2   CG2R61  0.3300   1
       H2    HGR62  0.0900   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61  0.0000   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61  0.3300   1
       H8    HGR62  0.0900   1
       N9   NG2R62 -0.6600   1
      C10   CG2R64  0.4800   1
  [ bonds ]
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    N9
       N9   C10
       C5   C10
       N1   C10
       C2    H2
       C3    H3
       C4    H4
       C6    H6
       C7    H7
       C8    H8

[ 1BOX ]
; C4H8O, 1-butene oxide, sc
  [ atoms ]
       O1   OG3C31 -0.4000   1
       C1   CG3C31  0.0200   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2   CG3C31  0.1100   1
       H2     HGA1  0.0900   1
       C3    CG321 -0.1800   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG331 -0.2700   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
  [ bonds ]
       C1   H11
       C1   H12
       C2    H2
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C4   H43
       C1    O1
       C2    O1
       C1    C2
       C2    C3
       C3    C4

[ 1EOX ]
; C2H4O, 1-ethylene oxide, sc
  [ atoms ]
       O1   OG3C31 -0.4000   1
       C1   CG3C31  0.0200   1
       H1     HGA2  0.0900   1
       H2     HGA2  0.0900   1
       C2   CG3C31  0.0200   1
       H3     HGA2  0.0900   1
       H4     HGA2  0.0900   1
  [ bonds ]
       C1    H1
       C1    H2
       C2    H3
       C2    H4
       C1    O1
       C2    O1
       C1    C2

[ 1MTH ]
; C6H8N2O2, 1-Methyl-Thymine, kevo for gsk/ibm
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       N1   NG2R61 -0.3400   2
       C6   CG2R62  0.1700   2
       H6    HGR62  0.1700   2
       C2   CG2R63  0.5100   2
       O2    OG2D4 -0.4100   2
       N3   NG2R61 -0.4600   2
       H3     HGP1  0.3600   2
       C4   CG2R63  0.5000   2
       O4    OG2D4 -0.4500   2
       C5   CG2R62 -0.1500   2
      C5M    CG331 -0.1700   2
      H51     HGA3  0.0900   2
      H52     HGA3  0.0900   2
      H53     HGA3  0.0900   2
  [ bonds ]
       C1    N1
       C1   H11
       C1   H12
       C1   H13
       N1    C2
       N1    C6
       C2    N3
       N3    H3
       N3    C4
       C4    C5
       C6    H6
       C5   C5M
      C5M   H51
      C5M   H52
      C5M   H53
       C2    O2
       C4    O4
       C5    C6
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ 1PH2PO ]
; C11H9NO, 1-phenyl-2(1H)-pyridinone (CAS # 13131-02-7), isg
  [ atoms ]
       N1   NG2R67 -0.1300   1
       C2   CG2R63  0.1600   1
       O2    OG2D4 -0.4800   1
       C3   CG2R62 -0.2600   1
       H3    HGR62  0.2200   1
       C4   CG2R62 -0.2200   1
       H4    HGR62  0.2200   1
       C5   CG2R62 -0.2200   1
       H5    HGR62  0.1500   1
       C6   CG2R62  0.1500   1
       H6    HGR62  0.1300   1
       C7   CG2R67  0.2800   1
       C8   CG2R61 -0.1150   1
       C9   CG2R61 -0.1150   1
      C10   CG2R61 -0.1150   1
      C11   CG2R61 -0.1150   1
      C12   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       H9    HGR61  0.1150   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
  [ bonds ]
       C2    N1
       C2    O2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    N1
       N1    C7
       C7    C8
       C7   C12
       C8    H8
       C8    C9
       C9    H9
       C9   C10
      C10   H10
      C10   C11
      C11   H11
      C11   C12
      C12   H12
  [ impropers ]
       C2    C3    N1    O2

[ 1PH4PO ]
; C11H9NO, 1-phenyl-4(1H)-pyridinone (CAS # 39076-91-0), isg
  [ atoms ]
       O4    OG2D4 -0.5700   1
       C4   CG2R63  0.4600   1
       C3   CG2R62 -0.3800   1
       C2   CG2R62 -0.0700   1
       N1   NG2R67 -0.1100   1
       C6   CG2R62 -0.0700   1
       C5   CG2R62 -0.3800   1
       H3    HGR62  0.2200   1
       H5    HGR62  0.2200   1
       H6    HGR62  0.2000   1
       H2    HGR62  0.2000   1
       C7   CG2R67  0.2800   1
       C8   CG2R61 -0.1150   1
       C9   CG2R61 -0.1150   1
      C10   CG2R61 -0.1150   1
      C11   CG2R61 -0.1150   1
      C12   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       H9    HGR61  0.1150   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
  [ bonds ]
       O4    C4
       C4    C3
       C4    C5
       C3    C2
       C3    H3
       C5    H5
       C2    N1
       C2    H2
       C5    C6
       C6    H6
       C6    N1
       N1    C7
       C7    C8
       C7   C12
      C12   C11
      C12   H12
       C8    C9
       C8    H8
      C11   C10
      C11   H11
       C9   C10
       C9    H9
      C10   H10
  [ impropers ]
       C4    C3    C5    O4

[ 21QU ]
; C9H7NO, 2(1H)-quinolinone (CAS # 59-31-4), isg
  [ atoms ]
       C1   CG2R61 -0.1150   1
       C2   CG2R61 -0.1150   1
       C3   CG2R61 -0.1150   1
       C4   CG2R62  0.2800   1
       C5   CG2R62 -0.0900   1
       C6   CG2R61 -0.1150   1
      H11     HGP1  0.3000   1
       C8   CG2R62 -0.2000   1
       C9   CG2R62 -0.1800   1
      C10   CG2R63  0.2400   1
      N11   NG2R61 -0.2600   1
       H6    HGR61  0.1150   1
       H1    HGR61  0.1150   1
       H2    HGR61  0.1150   1
       H3    HGR61  0.1150   1
       H8    HGR62  0.2200   1
       H9    HGR62  0.1800   1
      O10    OG2D4 -0.4900   1
  [ bonds ]
      O10   C10
      N11   C10
      N11   H11
      N11    C4
      C10    C9
       H3    C3
       H2    C2
       C4    C3
       C4    C5
       C3    C2
       C2    C1
       H9    C9
       C9    C8
       C1    H1
       C1    C6
       C5    C8
       C5    C6
       C8    H8
       C6    H6
  [ impropers ]
      C10    C9   N11   O10

[ 22BPY ]
; C10H8N2, 2,2'-bipyridine, kevo
  [ atoms ]
       N1   NG2R60 -0.6000   1
       C2   CG2R67  0.3000   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1150   1
       H5    HGR61  0.1150   1
       C6   CG2R61  0.1800   1
       H6    HGR62  0.1200   1
       N7   NG2R60 -0.6000   2
       C8   CG2R67  0.3000   2
       C9   CG2R61 -0.1150   2
       H9    HGR61  0.1150   2
      C10   CG2R61 -0.1150   2
      H10    HGR61  0.1150   2
      C11   CG2R61 -0.1150   2
      H11    HGR61  0.1150   2
      C12   CG2R61  0.1800   2
      H12    HGR62  0.1200   2
  [ bonds ]
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    N1
       C3    H3
       C4    H4
       C5    H5
       C6    H6
       C2    C8
       N7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12    N7
       C9    H9
      C10   H10
      C11   H11
      C12   H12

[ 23MD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61  0.0000  30
      CE1   CG2R61  0.0000  30
      CM1    CG331 -0.2700  30
     HM11     HGA3  0.0900  30
     HM12     HGA3  0.0900  30
     HM13     HGA3  0.0900  30
      CM2    CG331 -0.2700  30
     HM21     HGA3  0.0900  30
     HM22     HGA3  0.0900  30
     HM23     HGA3  0.0900  30
       CP   CG2R61 -0.1150  31
       HP    HGR61  0.1150  31
      CE2   CG2R61 -0.1150  32
      HE2    HGR61  0.1150  32
      CD2   CG2R61 -0.1150  33
      HD2    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   CE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      CD1   CM1
      CM1  HM11
      CM1  HM12
      CM1  HM13
      CE1   CM2
      CM2  HM21
      CM2  HM22
      CM2  HM23
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 23MN ]
; C12H12, 2,3-dimethylnaphtalene, kevo for gsk/ibm
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61  0.0000   1
       C3   CG2R61  0.0000   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61  0.0000   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61  0.0000   1
      C21    CG331 -0.2700   1
     H211     HGA3  0.0900   1
     H212     HGA3  0.0900   1
     H213     HGA3  0.0900   1
      C31    CG331 -0.2700   1
     H311     HGA3  0.0900   1
     H312     HGA3  0.0900   1
     H313     HGA3  0.0900   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C5   C10
       C1   C10
       C1    H1
       C2   C21
       C3   C31
       C4    H4
       C6    H6
       C7    H7
       C8    H8
       C9    H9
      C21  H211
      C21  H212
      C21  H213
      C31  H311
      C31  H312
      C31  H313

[ 24MFD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61  0.1100  30
       CP   CG2R61  0.1100  30
       OD    OG301 -0.5400  30
       CM    CG331  0.1600  30
      HM1     HGA3  0.0900  30
      HM2     HGA3  0.0900  30
      HM3     HGA3  0.0900  30
       OP    OG301 -0.5400  30
       CN    CG331  0.1600  30
      HN1     HGA3  0.0900  30
      HN2     HGA3  0.0900  30
      HN3     HGA3  0.0900  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
      CE2   CG2R61 -0.1150  32
      HE2    HGR61  0.1150  32
      CD2   CG2R61 -0.1150  33
      HD2    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      CD1    OD
       OD    CM
       CM   HM1
       CM   HM2
       CM   HM3
       CP    OP
       OP    CN
       CN   HN1
       CN   HN2
       CN   HN3
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 26MD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61  0.0000  30
      CD2   CG2R61  0.0000  30
      CM1    CG331 -0.2700  30
     HM11     HGA3  0.0900  30
     HM12     HGA3  0.0900  30
     HM13     HGA3  0.0900  30
      CM2    CG331 -0.2700  30
     HM21     HGA3  0.0900  30
     HM22     HGA3  0.0900  30
     HM23     HGA3  0.0900  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2    CZ
      CD1   CM1
      CM1  HM11
      CM1  HM12
      CM1  HM13
      CD2   CM2
      CM2  HM21
      CM2  HM22
      CM2  HM23
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 2A3HPD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R64  0.4400  29
       NZ   NG2R60 -0.6000  30
      CE2   CG2R61  0.1800  31
      HE2    HGR62  0.1200  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE1   CG2R61 -0.1150  33
      HE1    HGR62  0.1150  33
      CD1   CG2R61  0.1100  34
      OD1    OG311 -0.5300  34
     HOD1     HGP1  0.4200  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ    NZ
       NZ   CE2
      CE2   HE2
      CE2    CP
       CP    HP
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1    CZ
      CD1   OD1
      OD1  HOD1
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG
       CZ   CD1    NZ    NG

[ 2A46PD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R64  0.4400  29
       NZ   NG2R60 -0.6000  30
      CE2   CG2R61  0.3000  31
      CE1   CG2R61  0.0000  31
      CM1    CG331 -0.2700  31
     HM11     HGA3  0.0900  31
     HM12     HGA3  0.0900  31
     HM13     HGA3  0.0900  31
      CM2    CG331 -0.2700  31
     HM21     HGA3  0.0900  31
     HM22     HGA3  0.0900  31
     HM23     HGA3  0.0900  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CD1   CG2R61 -0.1150  33
      HD1    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ    NZ
       NZ   CE2
      CE2    CP
       CP    HP
       CP   CE1
      CE1   CD1
      CD1   HD1
      CD1    CZ
      CE1   CM1
      CM1  HM11
      CM1  HM12
      CM1  HM13
      CE2   CM2
      CM2  HM21
      CM2  HM22
      CM2  HM23
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG
       CZ   CD1    NZ    NG

[ 2AEPD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
      CM1    CG321 -0.0400  29
     HM11     HGA2  0.0900  29
     HM12     HGA2  0.0900  29
      CM2    CG321 -0.1800  30
     HM21     HGA2  0.0900  30
     HM22     HGA2  0.0900  30
       CZ   CG2R61  0.3000  31
       NZ   NG2R60 -0.6000  32
      CE2   CG2R61  0.1800  33
      HE2    HGR62  0.1200  33
       CP   CG2R61 -0.1150  34
       HP    HGR61  0.1150  34
      CE1   CG2R61 -0.1150  35
      HE1    HGR61  0.1150  35
      CD1   CG2R61 -0.1150  36
      HD1    HGR61  0.1150  36
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG   CM1
      CM1  HM11
      CM1  HM12
      CM1   CM2
      CM2  HM21
      CM2  HM22
      CM2    CZ
       CZ    NZ
       NZ   CE2
      CE2   HE2
      CE2    CP
       CP    HP
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 2AFD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61  0.1100  30
       OD    OG311 -0.5300  30
      HOD     HGP1  0.4200  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1    OD
       OD   HOD
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 2AFP ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61  0.1100  30
       OD    OG311 -0.5300  30
      HOD     HGP1  0.4200  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
       CY   CG2R61  0.0000  35
      CJ1   CG2R61 -0.1150  35
      HJ1    HGR61  0.1150  35
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  35
      HK1    HGR61  0.1150  35
      CK2   CG2R61 -0.1150  35
      HK2    HGR61  0.1150  35
       CQ   CG2R61 -0.1150  35
       HQ    HGR61  0.1150  35
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1    OD
       OD   HOD
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3    NG    OG

[ 2AMF ]
; C8H9NO2, 2-acetamide phenol, cacha
  [ atoms ]
       CM    CG331 -0.2700   1
      HM1     HGA3  0.0900   1
      HM2     HGA3  0.0900   1
      HM3     HGA3  0.0900   1
        C    CG2O1  0.5200   2
        O    OG2D1 -0.5200   2
        N    NG2S1 -0.4700   3
        H     HGP1  0.3300   3
       CZ   CG2R61  0.1400   3
      CD1   CG2R61  0.1100   4
       OD    OG311 -0.5300   4
      HOD     HGP1  0.4200   4
      CE1   CG2R61 -0.1150   5
      HE1    HGR61  0.1150   5
       CP   CG2R61 -0.1150   6
       HP    HGR61  0.1150   6
      CE2   CG2R61 -0.1150   7
      HE2    HGR61  0.1150   7
      CD2   CG2R61 -0.1150   8
      HD2    HGR61  0.1150   8
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       CM     C
        C     O
        C     N
        N     H
        N    CZ
       CZ   CD1
      CD1    OD
       OD   HOD
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
        C    CM     N     O

[ 2AMFD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61  0.1100  30
       OD    OG301 -0.5400  30
       CM    CG331  0.1600  30
      HM1     HGA3  0.0900  30
      HM2     HGA3  0.0900  30
      HM3     HGA3  0.0900  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      CD1    OD
       OD    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 2AMP ]
; C7H8N2O, 2-acetamide pyridine, cacha
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R64  0.6000   2
      CD1   CG2R61 -0.1150   3
      HD1    HGR61  0.1150   3
      CE2   CG2R61  0.1800   4
      HE2    HGR62  0.1200   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
       CG   CG2R61 -0.1150   6
       HG    HGR61  0.1150   6
       NE    NG2S1 -0.6200   7
       HE     HGP1  0.3200   7
        C    CG2O1  0.5500   7
        O    OG2D1 -0.5500   7
       CM    CG331 -0.2700   7
      HM1     HGA3  0.0900   7
      HM2     HGA3  0.0900   7
      HM3     HGA3  0.0900   7
  [ bonds ]
       CG    HG
       CG   CD1
      CD1   HD1
      CD1   CE1
      CE1    NZ
       NZ   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CG
      CE1    NE
       NE    HE
       NE     C
        C     O
        C    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
        C    CM    NE     O
      CE1   CD1    NZ    NE

[ 2APD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R64  0.4400  29
       NZ   NG2R60 -0.6000  30
      CE2   CG2R61  0.1800  31
      HE2    HGR62  0.1200  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE1   CG2R61 -0.1150  33
      HE1    HGR62  0.1150  33
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ    NZ
       NZ   CE2
      CE2   HE2
      CE2    CP
       CP    HP
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG
       CZ   CD1    NZ    NG

[ 2APP ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R64  0.4400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       NZ   NG2R60 -0.6000  32
      CE2   CG2R61  0.1800  33
      HE2    HGR62  0.1200  33
       CP   CG2R61 -0.1150  34
       HP    HGR61  0.1150  34
       CY   CG2R61  0.0000  35
      CJ1   CG2R61 -0.1150  35
      HJ1    HGR61  0.1150  35
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  35
      HK1    HGR61  0.1150  35
      CK2   CG2R61 -0.1150  35
      HK2    HGR61  0.1150  35
       CQ   CG2R61 -0.1150  35
       HQ    HGR61  0.1150  35
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ    NZ
       NZ   CE2
      CE2   HE2
      CE2    CP
       CP    HP
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3    NG    OG
       CZ   CD1    NZ    NG

[ 2BOH ]
; C4H10O, (S)-2-butanol, kevo for gsk/ibm
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       O2    OG311 -0.6500   2
      HO2     HGP1  0.4200   2
       C2    CG311  0.1400   2
       H2     HGA1  0.0900   2
       C3    CG321 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4    CG331 -0.2700   3
      H41     HGA3  0.0900   3
      H42     HGA3  0.0900   3
      H43     HGA3  0.0900   3
  [ bonds ]
       C1    C2
       C1   H11
       C1   H12
       C1   H13
       O2   HO2
       O2    C2
       C2    H2
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4   H43

[ 2BTY ]
; C4H6, 2-butyne, kevo & rima
  [ atoms ]
       C1    CG331 -0.1900   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG1T1 -0.0800   1
       C3    CG1T1 -0.0800   2
       C4    CG331 -0.1900   2
      H41     HGA3  0.0900   2
      H42     HGA3  0.0900   2
      H43     HGA3  0.0900   2
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C1   H11
       C1   H12
       C1   H13
       C4   H41
       C4   H42
       C4   H43

[ 2DHF ]
; C4H6O, 2,3-dihydrofuran, kevo
  [ atoms ]
       O1   OG3C51 -0.3300   1
       C2   CG2R51 -0.0600   1
       H2    HGR52  0.2000   1
       C3   CG2R51 -0.4100   1
       H3    HGR51  0.2400   1
       C4   CG3C52 -0.0800   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C52  0.0800   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       O1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    O1
       C2    H2
       C3    H3
       C4   H41
       C4   H42
       C5   H51
       C5   H52

[ 2FBD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1900  30
      CD1   CG2R66  0.1100  30
      CE1   CG2R61 -0.1000  30
      HE1    HGR62  0.1500  30
      FD1     FGR1 -0.2100  30
       CP   CG2R61 -0.1150  31
       HP    HGR61  0.1150  31
      CE2   CG2R61 -0.1150  32
      HE2    HGR61  0.1150  32
      CD2   CG2R61 -0.1150  33
      HD2    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      CD1   FD1
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 2FBP ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1900  30
      CD1   CG2R66  0.1100  30
      CE1   CG2R61 -0.1000  30
      HE1    HGR62  0.1500  30
      FD1     FGR1 -0.2100  30
       CP   CG2R61 -0.1150  31
       HP    HGR61  0.1150  31
      CE2   CG2R61 -0.1150  32
      HE2    HGR61  0.1150  32
      CD2   CG2R61 -0.1150  33
      HD2    HGR61  0.1150  33
       CY   CG2R61  0.0000  34
      CJ1   CG2R61 -0.1150  34
      HJ1    HGR61  0.1150  34
      CJ2   CG2R61 -0.1150  34
      HJ2    HGR61  0.1150  34
      CK1   CG2R61 -0.1150  34
      HK1    HGR61  0.1150  34
      CK2   CG2R61 -0.1150  34
      HK2    HGR61  0.1150  34
       CQ   CG2R61 -0.1150  34
       HQ    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
      CD1   FD1
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NG    OG
       CA   CC1   OA1   OA2

[ 2HPP ]
; C4H6N, 2H-pyrrole protonated, kevo
  [ atoms ]
       N1   NG2R52 -0.2700   1
       H1     HGP2  0.3900   1
       C2   CG3C54 -0.1900   1
      H21     HGA2  0.2800   1
      H22     HGA2  0.2800   1
       C3   CG2R51 -0.0800   1
       H3    HGR51  0.2500   1
       C4   CG2R51 -0.2700   1
       H4    HGR51  0.2500   1
       C5   CG2R52  0.0700   1
       H5    HGR52  0.2900   1
  [ bonds ]
       N1    H1
       C2   H21
       C2   H22
       C3    H3
       C4    H4
       C5    H5
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    N1

[ 2HPR ]
; C4H5N, 2H-pyrrole, kevo
  [ atoms ]
       N1   NG2R50 -0.7200   1
       C2   CG3C52  0.4500   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3   CG2R51 -0.7500   1
       H3    HGR51  0.3300   1
       C4   CG2R51  0.0500   1
       H4    HGR51  0.1500   1
       C5   CG2R52  0.2000   1
       H5    HGR52  0.1100   1
  [ bonds ]
       C2   H21
       C2   H22
       C3    H3
       C4    H4
       C5    H5
       N1    C2
       C2    C3
       C4    C5
       C3    C4
       C5    N1

[ 2IMI ]
; C3H6N2, 2-imidazoline, kevo
  [ atoms ]
       N1   NG3C51 -0.6800   1
       H1     HGP1  0.3200   1
       C2   CG2R53  0.6100   1
       H2    HGR52  0.0600   1
       N3   NG2R50 -0.7900   1
       C4   CG3C52  0.1200   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C52  0.0000   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       N1    H1
       C2    H2
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       N1    C2
       N3    C4
       C4    C5
       C5    N1
       C2    N3

[ 2IMP ]
; C3H7N2, 2-imidazoline protonated, kevo
  [ atoms ]
       N1   NG2R52 -0.3500   1
       H1     HGP2  0.3800   1
       C2   CG2R53  0.5200   1
       H2    HGR53  0.1200   1
       N3   NG2R52 -0.3500   1
       H3     HGP2  0.3800   1
       C4   CG3C54 -0.4100   1
      H41     HGA2  0.2800   1
      H42     HGA2  0.2800   1
       C5   CG3C54 -0.4100   1
      H51     HGA2  0.2800   1
      H52     HGA2  0.2800   1
  [ bonds ]
       N1    H1
       C2    H2
       N3    H3
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       N1    C2
       N3    C4
       C4    C5
       C5    N1
       C2    N3

[ 2MBD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61  0.0000  30
       CM    CG331 -0.2700  30
      HM1     HGA3  0.0900  30
      HM2     HGA3  0.0900  30
      HM3     HGA3  0.0900  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      CD1    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 2MPA ]
; C8H17N2O, 2-Methyl Piperidine Amide
  [ atoms ]
      CG1    CG314  0.2900   1
      HG1     HGA1  0.0900   1
      NG2    NG3P2 -0.4000   1
     HG21     HGP2  0.3200   1
     HG22     HGP2  0.3200   1
      CG3    CG324  0.2000   1
     HG31     HGA2  0.0900   1
     HG32     HGA2  0.0900   1
      CG4    CG321 -0.1800   2
     HG41     HGA2  0.0900   2
     HG42     HGA2  0.0900   2
      CG5    CG321 -0.1800   3
     HG51     HGA2  0.0900   3
     HG52     HGA2  0.0900   3
      CG6    CG321 -0.1800   4
     HG61     HGA2  0.0900   4
     HG62     HGA2  0.0900   4
       CM    CG331 -0.2700   5
      HM1     HGA3  0.0900   5
      HM2     HGA3  0.0900   5
      HM3     HGA3  0.0900   5
       CG    CG2O1  0.5100   6
       OG    OG2D1 -0.5100   6
       NT    NG2S1 -0.4700   6
       HT     HGP1  0.4700   6
      CGT    CG321 -0.1800   7
     HGT1     HGA2  0.0900   7
     HGT2     HGA2  0.0900   7
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       CM    CG
       CG    OG
       CG    NT
       NT    HT
       NT   CGT
      CGT  HGT1
      CGT  HGT2
      CGT   CG1
      CG1   HG1
      CG1   NG2
      NG2  HG21
      NG2  HG22
      NG2   CG3
      CG3  HG31
      CG3  HG32
      CG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
  [ impropers ]
       CG    CM    NT    OG

[ 2MPR ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CGT    CG321 -0.1800  29
     HGT1     HGA2  0.0900  29
     HGT2     HGA2  0.0900  29
      CG1    CG314  0.2900  30
      HG1     HGA1  0.0900  30
      NG2    NG3P2 -0.4000  30
     HG21     HGP2  0.3200  30
     HG22     HGP2  0.3200  30
      CG3    CG324  0.2000  30
     HG31     HGA2  0.0900  30
     HG32     HGA2  0.0900  30
      CG4    CG321 -0.1800  31
     HG41     HGA2  0.0900  31
     HG42     HGA2  0.0900  31
      CG5    CG321 -0.1800  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
      CG6    CG321 -0.1800  33
     HG61     HGA2  0.0900  33
     HG62     HGA2  0.0900  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CGT
      CGT  HGT1
      CGT  HGT2
      CGT   CG1
      CG1   HG1
      CG1   NG2
      NG2  HG21
      NG2  HG22
      NG2   CG3
      CG3  HG31
      CG3  HG32
      CG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NT    OG

[ 2MPS ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CGT    CG321 -0.1800  29
     HGT1     HGA2  0.0900  29
     HGT2     HGA2  0.0900  29
      CG1    CG314  0.2900  30
      HG1     HGA1  0.0900  30
      NG2    NG3P2 -0.4000  30
     HG21     HGP2  0.3200  30
     HG22     HGP2  0.3200  30
      CG3    CG324  0.2000  30
     HG31     HGA2  0.0900  30
     HG32     HGA2  0.0900  30
      CG4    CG321 -0.1800  31
     HG41     HGA2  0.0900  31
     HG42     HGA2  0.0900  31
      CG5    CG321 -0.1800  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
      CG6    CG321 -0.1800  33
     HG61     HGA2  0.0900  33
     HG62     HGA2  0.0900  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CGT
      CGT  HGT1
      CGT  HGT2
      CGT   CG1
      CG1   HG1
      CG1   NG2
      NG2  HG21
      NG2  HG22
      NG2   CG3
      CG3  HG31
      CG3  HG32
      CG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NT    OG

[ 2MRB ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CGT    CG321 -0.1800  29
     HGT1     HGA2  0.0900  29
     HGT2     HGA2  0.0900  29
      CG1    CG314  0.2900  30
      HG1     HGA1  0.0900  30
      NG2    NG3P2 -0.4000  30
     HG21     HGP2  0.3200  30
     HG22     HGP2  0.3200  30
      CG3    CG324  0.2000  30
     HG31     HGA2  0.0900  30
     HG32     HGA2  0.0900  30
      CG4    CG321 -0.1800  31
     HG41     HGA2  0.0900  31
     HG42     HGA2  0.0900  31
      CG5    CG321 -0.1800  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
      CG6    CG321 -0.1800  33
     HG61     HGA2  0.0900  33
     HG62     HGA2  0.0900  33
       CZ   CG2R61  0.0000  34
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
      CE1   CG2R61 -0.1150  34
      HE1    HGR61  0.1150  34
      CE2   CG2R61 -0.1150  34
      HE2    HGR61  0.1150  34
       CP   CG2R61 -0.1150  34
       HP    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CGT
      CGT  HGT1
      CGT  HGT2
      CGT   CG1
      CG1   HG1
      CG1   NG2
      NG2  HG21
      NG2  HG22
      NG2   CG3
      CG3  HG31
      CG3  HG32
      CG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NT    OG
       CA   CC1   OA1   OA2

[ 2MSA ]
; C6H7N5S1, 2-methylthio-adenine, yxu
  [ atoms ]
       N9   NG2R51 -0.3600   1
       H9     HGP1  0.3400   1
       C8   CG2R53  0.3700   1
       H8    HGR52  0.1000   1
       N7   NG2R50 -0.8300   1
       C5   CG2RC0  0.2800   1
       C6   CG2R64  0.3800   1
       N6    NG2S3 -0.6300   1
      H61     HGP4  0.3400   1
      H62     HGP4  0.3400   1
       N1   NG2R62 -0.5800   1
       C2   CG2R64  0.6300   1
       N3   NG2R62 -0.7600   1
       C4   CG2RC0  0.4800   1
       S2    SG311 -0.2800   1
      C20    CG331 -0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   H61
       N6   H62
       N1    C2
       C2    N3
       C2    S2
       N3    C4
       H9    N9
       S2   C20
      C20   H21
      C20   H22
      C20   H23

[ 2MSB ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.0100  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.6300  25
      OA1    OG2D1 -0.5100  25
      OA2    OG302 -0.3300  25
       CB    CG321 -0.0500  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CGT    CG321 -0.1800  29
     HGT1     HGA2  0.0900  29
     HGT2     HGA2  0.0900  29
      CG1    CG314  0.2900  30
      HG1     HGA1  0.0900  30
      NG2    NG3P2 -0.4000  30
     HG21     HGP2  0.3200  30
     HG22     HGP2  0.3200  30
      CG3    CG324  0.2000  30
     HG31     HGA2  0.0900  30
     HG32     HGA2  0.0900  30
      CG4    CG321 -0.1800  31
     HG41     HGA2  0.0900  31
     HG42     HGA2  0.0900  31
      CG5    CG321 -0.1800  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
      CG6    CG321 -0.1800  33
     HG61     HGA2  0.0900  33
     HG62     HGA2  0.0900  33
       CZ   CG2R61  0.0000  34
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
      CE1   CG2R61 -0.1150  34
      HE1    HGR61  0.1150  34
      CE2   CG2R61 -0.1150  34
      HE2    HGR61  0.1150  34
       CP   CG2R61 -0.1150  34
       HP    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CGT
      CGT  HGT1
      CGT  HGT2
      CGT   CG1
      CG1   HG1
      CG1   NG2
      NG2  HG21
      NG2  HG22
      NG2   CG3
      CG3  HG31
      CG3  HG32
      CG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NT    OG
       CA   CC1   OA1   OA2

[ 2MSU ]
; C5H6N2O1S1, 2-methylthiouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.6000   1
       H1     HGP1  0.3500   1
       C2   CG2R64  0.4100   1
       S2    SG311 -0.1300   1
       N3   NG2R62 -0.5600   1
       C4   CG2R63  0.5300   1
       O4    OG2D4 -0.5200   1
       C5   CG2R62 -0.1700   1
       H5    HGR62  0.1000   1
       C6   CG2R62  0.2400   1
       H6    HGR62  0.1400   1
      C20    CG331 -0.0600   1
     H201     HGA3  0.0900   1
     H202     HGA3  0.0900   1
     H203     HGA3  0.0900   1
  [ bonds ]
       N1    C2
       N1    C6
       N1    H1
       S2   C20
       C2    S2
       C2    N3
       N3    C4
       C4    O4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
      C20  H201
      C20  H202
      C20  H203

[ 2OXT ]
; C3H4O2, 2-Oxetanone ozyo
  [ atoms ]
       O1   OG3C51 -0.2700   1
       C1   CG3C41  0.0700   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C3   CG3C41  0.1000   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C2    CG2O4  0.0700   1
       O2    OG2D1 -0.3300   1
  [ bonds ]
       O1    C1
       C1    C3
       C3    C2
       C2    O1
       C2    O2
       C1   H11
       C1   H12
       C3   H31
       C3   H32
  [ impropers ]
       C2    C3    O2    O1

[ 2PDO ]
; C4H7NO, 2-pyrrolidinone, kevo
  [ atoms ]
       N1   NG2R53 -0.5800   1
       H1     HGP1  0.3600   1
       C2   CG2R53  0.3000   1
       O2    OG2D1 -0.4900   1
       C3   CG3C52 -0.0100   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4   CG3C52 -0.1900   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C52  0.0700   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       N1    H1
       C2    O2
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    N1
  [ impropers ]
       C2    C3    N1    O2

[ 2PRL ]
; C4H7N, 2-pyrroline, kevo
  [ atoms ]
       N1   NG3C51 -0.6000   1
       H1     HGP1  0.3200   1
       C2   CG2R51 -0.0100   1
       H2    HGR52  0.1700   1
       C3   CG2R51 -0.3600   1
       H3    HGR51  0.2000   1
       C4   CG3C52 -0.1000   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C52  0.0200   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       N1    H1
       C2    H2
       C3    H3
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       N1    C2
       C3    C4
       C4    C5
       C5    N1
       C2    C3

[ 2PRP ]
; C4H8N, 2-pyrroline protonated, kevo
  [ atoms ]
       N1    NG3P2 -0.1300   1
      H11     HGP2  0.3300   1
      H12     HGP2  0.3300   1
       C2   CG2R51 -0.1800   1
       H2    HGR52  0.2200   1
       C3   CG2R51 -0.0600   1
       H3    HGR51  0.2000   1
       C4   CG3C52 -0.1200   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C54 -0.3300   1
      H51     HGA2  0.2800   1
      H52     HGA2  0.2800   1
  [ bonds ]
       N1   H11
       N1   H12
       C2    H2
       C3    H3
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       N1    C2
       C3    C4
       C4    C5
       C5    N1
       C2    C3

[ 2PRZ ]
; C3H6N2, 2-pyrazoline, kevo
  [ atoms ]
       N1   NG3C51 -0.4600   1
       H1     HGP1  0.3400   1
       N2   NG2R50 -0.4900   1
       C3   CG2R52  0.3200   1
       H3    HGR52  0.0600   1
       C4   CG3C52 -0.1500   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C52  0.0200   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       N1    H1
       C3    H3
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       N1    N2
       C3    C4
       C4    C5
       C5    N1
       N2    C3

[ 2PTZ ]
; C9H7N1S1, 2-PHENYLTHIAZOLE, xxwy
  [ atoms ]
       C1   CG2R51 -0.0800   1
       H1    HGR52  0.1500   1
       C2   CG2R51  0.0800   1
       H2    HGR52  0.1300   1
        N   NG2R50 -0.6000   1
       C3   CG2R53  0.4000   1
        S   SG2R50 -0.1500   1
       C4   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C5   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C6   CG2R61 -0.1150   1
       H5    HGR61  0.1150   1
       C7   CG2R61  0.0700   1
       C8   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
  [ bonds ]
       C1    H1
       C1    C2
       C1     S
       C2    H2
       C2     N
        N    C3
       C3     S
       C3    C7
       C4    H3
       C4    C5
       C4    C9
       C5    H4
       C5    C6
       C6    H5
       C6    C7
       C7    C8
       C8    H6
       C8    C9
       C9    H7

[ 2PYO ]
; C5H5NO, 2-Pyridone, xxwy
  [ atoms ]
       N1   NG2R61 -0.1300   1
       H1     HGP1  0.2800   1
       C2   CG2R63  0.1600   1
       O2    OG2D4 -0.4800   1
       C3   CG2R62 -0.2600   1
       H3    HGR62  0.2200   1
       C4   CG2R62 -0.2200   1
       H4    HGR62  0.2200   1
       C5   CG2R62 -0.2200   1
       H5    HGR62  0.1500   1
       C6   CG2R62  0.1500   1
       H6    HGR62  0.1300   1
  [ bonds ]
       N1    C2
       C2    C3
       C4    C5
       C6    N1
       N1    H1
       C3    H3
       C4    H4
       C5    H5
       C6    H6
       C2    O2
       C3    C4
       C5    C6
  [ impropers ]
       C2    C3    N1    O2

[ 2SMPYR ]
; C5H6N2S, 2-(methylthio)-pyrimidine (CAS # 823-09-6), isg
  [ atoms ]
       N1   NG2R62 -0.7300   1
       C2   CG2R64  0.6400   1
       N3   NG2R62 -0.7300   1
       C4   CG2R61  0.2900   1
       C5   CG2R61 -0.1150   1
       C6   CG2R61  0.2900   1
       H4    HGR62  0.1200   1
       H5    HGR61  0.1150   1
       H6    HGR62  0.1200   1
       S7    SG311 -0.0700   1
       C8    CG331 -0.2000   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
  [ bonds ]
       N1    C2
       N1    C6
       C2    S7
       C2    N3
       N3    C4
       C4    H4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       S7    C8
       C8   H81
       C8   H82
       C8   H83

[ 2XBD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1000  34
       CX    CG2O3  0.6200  34
      OX1    OG2D2 -0.7600  34
      OX2    OG2D2 -0.7600  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2    CZ
      CD2    CX
       CX   OX1
       CX   OX2
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG
       CX   OX1   OX2   CD2

[ 33BPO ]
; C8H8N2, 3,3-bipyrrole, lf
  [ atoms ]
       C5   CG2R51 -0.0400   1
       H5    HGR52  0.1400   1
       C4   CG2R57 -0.1000   1
       C3   CG2R51 -0.2500   1
       H3    HGR51  0.1500   1
       C2   CG2R51 -0.0400   1
       H2    HGR52  0.1400   1
       N1   NG2R51 -0.3500   1
       H1     HGP1  0.3500   1
      C10   CG2R51 -0.0400   1
      H10    HGR52  0.1400   1
       C9   CG2R51 -0.2500   1
       H9    HGR51  0.1500   1
       C8   CG2R57 -0.1000   1
       C7   CG2R51 -0.0400   1
       H7    HGR52  0.1400   1
       N6   NG2R51 -0.3500   1
       H6     HGP1  0.3500   1
  [ bonds ]
       C5    H5
       C5    C4
       C5    N1
       C4    C3
       C4    C8
       C3    H3
       C3    C2
       C2    H2
       C2    N1
       N1    H1
      C10   H10
      C10    C9
      C10    N6
       C9    H9
       C9    C8
       C8    C7
       C7    H7
       C7    N6
       N6    H6

[ 34AP ]
; C5H7N3, 3,4-diaminopyridine, adm jr.
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61  0.1200   1
       CG   CG2R61  0.0700   1
      CE2   CG2R61  0.1800   1
      CD2   CG2R61 -0.1150   1
      ND1    NG2S3 -0.8500   1
       NG    NG2S3 -0.8500   1
      HE1    HGR62  0.1200   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
     HD11     HGP4  0.3500   1
     HD12     HGP4  0.3800   1
     HG11     HGP4  0.3900   1
     HG12     HGP4  0.3900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1   ND1
      ND1  HD11
      ND1  HD12
       CG    NG
       NG  HG11
       NG  HG12
  [ impropers ]
      ND1  HD12  HD11   CD1
       NG  HG12  HG11    CG

[ 34MP ]
; C7H9N, 3,4-dimethylpyridine, kevo for gsk/ibm
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61  0.0000   1
       CG   CG2R61  0.0000   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
       C3    CG331 -0.2700   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    C2
      CD1    C3
      CD2   HD2
      CE1   HE1
      CE2   HE2
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33

[ 35MFD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61  0.1100  31
      CE2   CG2R61  0.1100  31
      OE1    OG301 -0.5400  31
      CM1    CG331  0.1600  31
     HM11     HGA3  0.0900  31
     HM12     HGA3  0.0900  31
     HM13     HGA3  0.0900  31
      OE2    OG301 -0.5400  31
      CM2    CG331  0.1600  31
     HM21     HGA3  0.0900  31
     HM22     HGA3  0.0900  31
     HM23     HGA3  0.0900  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CD2   CG2R61 -0.1150  33
      HD2    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      CE1   OE1
      OE1   CM1
      CM1  HM11
      CM1  HM12
      CM1  HM13
      CE2   OE2
      OE2   CM2
      CM2  HM21
      CM2  HM22
      CM2  HM23
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3A26PD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD2   CG2R61  0.3000  30
       CP   CG2R61  0.3000  30
      CM1    CG331 -0.2700  30
     HM11     HGA3  0.0900  30
     HM12     HGA3  0.0900  30
     HM13     HGA3  0.0900  30
      CM2    CG331 -0.2700  30
     HM21     HGA3  0.0900  30
     HM22     HGA3  0.0900  30
     HM23     HGA3  0.0900  30
       NZ   NG2R60 -0.6000  31
      CE1   CG2R61 -0.1150  32
      HE1    HGR62  0.1150  32
      CD1   CG2R61 -0.1150  33
      HD1    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD2
      CD2    NZ
       NZ    CP
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1   HD1
      CD1    CZ
      CD2   CM1
      CM1  HM11
      CM1  HM12
      CM1  HM13
       CP   CM2
      CM2  HM21
      CM2  HM22
      CM2  HM23
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3A2MPD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD2   CG2R61  0.3000  30
       CM    CG331 -0.2700  30
      HM1     HGA3  0.0900  30
      HM2     HGA3  0.0900  30
      HM3     HGA3  0.0900  30
       NZ   NG2R60 -0.6000  31
       CP   CG2R61  0.1800  32
       HP    HGR62  0.1200  32
      CE1   CG2R61 -0.1150  33
      HE1    HGR62  0.1150  33
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD2
      CD2    CM
       CM   HM1
       CM   HM2
       CM   HM3
      CD2    NZ
       NZ    CP
       CP    HP
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3A2MPP ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.0100  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.6300  25
      OA1    OG2D1 -0.5100  25
      OA2    OG302 -0.3300  25
       CB    CG321 -0.0500  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD2   CG2R61  0.3000  30
       CM    CG331 -0.2700  30
      HM1     HGA3  0.0900  30
      HM2     HGA3  0.0900  30
      HM3     HGA3  0.0900  30
       NZ   NG2R60 -0.6000  31
       CP   CG2R61  0.1800  32
       HP    HGR62  0.1200  32
      CE1   CG2R61 -0.1150  33
      HE1    HGR62  0.1150  33
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
       CY   CG2R61  0.0000  35
      CJ1   CG2R61 -0.1150  35
      HJ1    HGR61  0.1150  35
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  35
      HK1    HGR61  0.1150  35
      CK2   CG2R61 -0.1150  35
      HK2    HGR61  0.1150  35
       CQ   CG2R61 -0.1150  35
       HQ    HGR61  0.1150  35
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD2
      CD2    CM
       CM   HM1
       CM   HM2
       CM   HM3
      CD2    NZ
       NZ    CP
       CP    HP
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3    NG    OG

[ 3A46PD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD2   CG2R61  0.1800  30
      HD2    HGR62  0.1200  30
       NZ   NG2R60 -0.6000  31
       CP   CG2R61  0.3000  32
      CM2    CG331 -0.2700  32
     HM21     HGA3  0.0900  32
     HM22     HGA3  0.0900  32
     HM23     HGA3  0.0900  32
      CE1   CG2R61 -0.1150  33
      HE1    HGR62  0.1150  33
      CD1   CG2R61  0.0000  34
      CM1    CG331 -0.2700  34
     HM11     HGA3  0.0900  34
     HM12     HGA3  0.0900  34
     HM13     HGA3  0.0900  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD2
      CD2   HD2
      CD2    NZ
       NZ    CP
       CP   CM2
      CM2  HM21
      CM2  HM22
      CM2  HM23
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1   CM1
      CM1  HM11
      CM1  HM12
      CM1  HM13
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3A4MPD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD2   CG2R61  0.1800  30
      HD2    HGR62  0.1200  30
       NZ   NG2R60 -0.6000  31
       CP   CG2R61  0.1800  32
       HP    HGR62  0.1200  32
      CE1   CG2R61 -0.1150  33
      HE1    HGR62  0.1150  33
      CD1   CG2R61  0.0000  34
       CM    CG331 -0.2700  34
      HM1     HGA3  0.0900  34
      HM2     HGA3  0.0900  34
      HM3     HGA3  0.0900  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD2
      CD2   HD2
      CD2    NZ
       NZ    CP
       CP    HP
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1    CM
       CM   HM1
       CM   HM2
       CM   HM3
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3A5MPD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD2   CG2R61  0.1800  30
      HD2    HGR62  0.1200  30
       NZ   NG2R60 -0.6000  31
       CP   CG2R61  0.1800  32
       HP    HGR62  0.1200  32
      CE1   CG2R61  0.0000  33
       CM    CG331 -0.2700  33
      HM1     HGA3  0.0900  33
      HM2     HGA3  0.0900  33
      HM3     HGA3  0.0900  33
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD2
      CD2   HD2
      CD2    NZ
       NZ    CP
       CP    HP
       CP   CE1
      CE1    CM
       CM   HM1
       CM   HM2
       CM   HM3
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3A6MPD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD2   CG2R61  0.1800  30
      HD2    HGR62  0.1200  30
       NZ   NG2R60 -0.6000  31
       CP   CG2R61  0.3000  32
       CM    CG331 -0.2700  32
      HM1     HGA3  0.0900  32
      HM2     HGA3  0.0900  32
      HM3     HGA3  0.0900  32
      CE1   CG2R61 -0.1150  33
      HE1    HGR62  0.1150  33
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD2
      CD2   HD2
      CD2    NZ
       NZ    CP
       CP    CM
       CM   HM1
       CM   HM2
       CM   HM3
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3ACP ]
; C7H7NO, 3-acetylpyridine, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61  0.0700   1
       CG   CG2R61 -0.1150   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
        C    CG2O5  0.3600   1
        O    OG2D3 -0.4700   1
      CH3    CG331 -0.2300   1
      HC1     HGA3  0.0900   1
      HC2     HGA3  0.0900   1
      HC3     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1     C
        C   CH3
      HC1   CH3
      HC2   CH3
      HC3   CH3
        C     O
  [ impropers ]
        C   CD1   CH3     O

[ 3AFD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61  0.1100  31
       OE    OG311 -0.5300  31
      HOE     HGP1  0.4200  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1    OE
       OE   HOE
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3AFP ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61  0.1100  31
       OE    OG311 -0.5300  31
      HOE     HGP1  0.4200  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
       CY   CG2R61  0.0000  35
      CJ1   CG2R61 -0.1150  35
      HJ1    HGR61  0.1150  35
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  35
      HK1    HGR61  0.1150  35
      CK2   CG2R61 -0.1150  35
      HK2    HGR61  0.1150  35
       CQ   CG2R61 -0.1150  35
       HQ    HGR61  0.1150  35
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1    OE
       OE   HOE
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3    NG    OG

[ 3ALP ]
; C6H5NO, 3-pyridinecarboxaldehyde, 3-formylpyridine, nicotinaldehyde, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61  0.0900   1
       CG   CG2R61 -0.1150   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
      CD3    CG2O4  0.2400   1
       O1    OG2D1 -0.4100   1
       H3    HGR52  0.0800   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1   CD3
      CD3    H3
      CD3    O1
  [ impropers ]
      CD3   CD1    O1    H3

[ 3AMFD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61  0.1100  31
       OE    OG301 -0.5400  31
       CM    CG331  0.1600  31
      HM1     HGA3  0.0900  31
      HM2     HGA3  0.0900  31
      HM3     HGA3  0.0900  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      CE1    OE
       OE    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3AMP ]
; C7H8N2O, 3-acetamide pyridine, cacha
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   2
      HE1    HGR62  0.1200   2
      CE2   CG2R61  0.1800   3
      HE2    HGR62  0.1200   3
      CD1   CG2R61  0.3000   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
       CG   CG2R61 -0.1150   6
       HG    HGR61  0.1150   6
       ND    NG2S1 -0.6200   7
       HD     HGP1  0.3200   7
        C    CG2O1  0.5500   7
        O    OG2D1 -0.5500   7
       CM    CG331 -0.2700   7
      HM1     HGA3  0.0900   7
      HM2     HGA3  0.0900   7
      HM3     HGA3  0.0900   7
  [ bonds ]
       CG    HG
       CG   CD1
      CD1   CE1
      CE1   HE1
      CE1    NZ
       NZ   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CG
      CD1    ND
       ND    HD
       ND     C
        C     O
        C    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
        C    CM    ND     O

[ 3APD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD2   CG2R61  0.1800  30
      HD2    HGR62  0.1200  30
       NZ   NG2R60 -0.6000  31
       CP   CG2R61  0.1800  32
       HP    HGR62  0.1200  32
      CE1   CG2R61 -0.1150  33
      HE1    HGR62  0.1150  33
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD2
      CD2   HD2
      CD2    NZ
       NZ    CP
       CP    HP
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3APP ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       CP   CG2R61  0.1800  32
       HP    HGR62  0.1200  32
       NZ   NG2R60 -0.6000  33
      CD2   CG2R61  0.1800  34
      HD2    HGR62  0.1200  34
       CY   CG2R61  0.0000  35
      CJ1   CG2R61 -0.1150  35
      HJ1    HGR61  0.1150  35
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  35
      HK1    HGR61  0.1150  35
      CK2   CG2R61 -0.1150  35
      HK2    HGR61  0.1150  35
       CQ   CG2R61 -0.1150  35
       HQ    HGR61  0.1150  35
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD2
      CD2   HD2
      CD2    NZ
       NZ    CP
       CP    HP
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3    NG    OG

[ 3APY ]
; C5H6N2, 3-aminopyridine, yin
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61  0.0900   2
      ND1    NG2S3 -0.8400   2
     HD11     HGP4  0.3700   2
     HD12     HGP4  0.3800   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61  0.1800   4
      HE1    HGR62  0.1200   4
      CE2   CG2R61  0.1800   4
      HE2    HGR62  0.1200   4
       NZ   NG2R60 -0.6000   4
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1   ND1
      ND1  HD11
      ND1  HD12
  [ impropers ]
      ND1  HD12  HD11   CD1

[ 3BNP ]
; C12H11N, 3-benzyl-pyridine, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61  0.0000   1
       CG   CG2R61 -0.1150   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
        C    CG321 -0.1800   1
      HC1     HGA2  0.0900   1
      HC2     HGA2  0.0900   1
      CA1   CG2R61  0.0000   1
      CA2   CG2R61 -0.1150   1
      CA3   CG2R61 -0.1150   1
      CA4   CG2R61 -0.1150   1
      CA5   CG2R61 -0.1150   1
      CA6   CG2R61 -0.1150   1
      HA2    HGR61  0.1150   1
      HA3    HGR61  0.1150   1
      HA4    HGR61  0.1150   1
      HA5    HGR61  0.1150   1
      HA6    HGR61  0.1150   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1     C
        C   CA1
        C   HC1
        C   HC2
      CA1   CA2
      CA2   CA3
      CA3   CA4
      CA4   CA5
      CA6   CA5
      CA6   CA1
      CA2   HA2
      CA3   HA3
      CA4   HA4
      CA5   HA5
      CA6   HA6

[ 3BPY ]
; C9H13N, butylpyridine, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61  0.0000   1
       CG   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      CD2   CG2R61 -0.1150   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
      CD3    CG321 -0.1800   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG321 -0.1800   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3    CG321 -0.1800   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG331 -0.2700   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1   CD3
      CD3   H11
      CD3   H12
      CD3    C2
       C2    C3
       C3    C4
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C4   H43

[ 3CAP ]
; C6H7NO, carbinol-pyridine, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61  0.0000   1
       CG   CG2R61 -0.1150   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
      CD3    CG321  0.0500   2
      H11     HGA2  0.0900   2
      H12     HGA2  0.0900   2
       OH    OG311 -0.6500   2
       HO     HGP1  0.4200   2
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1   CD3
      CD3    OH
       OH    HO
      CD3   H11
      CD3   H12

[ 3CB ]
; C7H5O2, benzoate
  [ atoms ]
       CZ   CG2R61 -0.1150   1
      CE1   CG2R61 -0.1150   1
      CD1   CG2R61 -0.1000   1
       CG   CG2R61 -0.1150   1
      CE2   CG2R61 -0.1150   1
      CD2   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR61  0.1150   1
       HZ    HGR61  0.1150   1
      CD3    CG2O3  0.6200   1
       O1    OG2D2 -0.7600   1
       O2    OG2D2 -0.7600   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   CD3
      CD3    O1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    HZ
      CD3    O2
  [ impropers ]
      CD3    O2    O1   CD1

[ 3CPD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
      CC4    CG321 -0.1800  28
     HC4A     HGA2  0.0900  28
     HC4B     HGA2  0.0900  28
      CC5    CG321 -0.0200  29
     HC5A     HGA2  0.0900  29
     HC5B     HGA2  0.0900  29
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3100  29
       CC    CG2O1  0.5200  30
       OC    OG2D1 -0.5200  30
       CZ   CG2R61  0.0000  31
      CD2   CG2R61  0.1800  32
      HD2    HGR62  0.1200  32
       NZ   NG2R60 -0.6000  33
       CP   CG2R61  0.1800  34
       HP    HGR62  0.1200  34
      CE1   CG2R61 -0.1150  35
      HE1    HGR61  0.1150  35
      CD1   CG2R61 -0.1150  36
      HD1    HGR61  0.1150  36
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3   CC4
      CC4  HC4A
      CC4  HC4B
      CC4   CC5
      CC5  HC5A
      CC5  HC5B
      CC5    NG
       NG    HG
       NG    CC
       CC    OC
       CC    CZ
       CZ   CD2
      CD2   HD2
      CD2    NZ
       NZ    CP
       CP    HP
       CP   CE1
      CE1   HE1
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CC    CZ    NG    OC

[ 3CPY ]
; C6H4NO2, pyridine-3-carboxylate (niacinate), yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61 -0.1000   1
       CG   CG2R61 -0.1550   1
      CE2   CG2R61  0.1800   1
      CD2   CG2R61 -0.1150   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1550   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
      CD3    CG2O3  0.6200   1
       O1    OG2D2 -0.7600   1
       O2    OG2D2 -0.7600   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1   CD3
      CD3    O1
      CD3    O2
  [ impropers ]
      CD3    O2    O1   CD1

[ 3CYP ]
; C6H4N2, 3-Cyanopyridine, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61  0.1000   1
       CG   CG2R61 -0.1150   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
      C3N    CG1N1  0.3600   1
      N3C    NG1T1 -0.4600   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1   C3N
      C3N   N3C

[ 3ETP ]
; C7H9N, ethylpyridine, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61  0.0000   1
       CG   CG2R61 -0.1150   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
      CD3    CG321 -0.1800   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD1   CD3
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD3   H11
      CD3   H12
      CD3    C2
      H21    C2
      H22    C2
      H23    C2

[ 3FBD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1000  30
      HD1    HGR62  0.1500  30
      CE1   CG2R66  0.1100  30
       CP   CG2R61 -0.1000  30
       HP    HGR62  0.1500  30
      FE1     FGR1 -0.2100  30
      CE2   CG2R61 -0.1150  31
      HE2    HGR61  0.1150  31
      CD2   CG2R61 -0.1150  32
      HD2    HGR61  0.1150  32
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      CE1   FE1
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3FBP ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1000  30
      HD1    HGR62  0.1500  30
      CE1   CG2R66  0.1100  30
       CP   CG2R61 -0.1000  30
       HP    HGR62  0.1500  30
      FE1     FGR1 -0.2100  30
      CE2   CG2R61 -0.1150  31
      HE2    HGR61  0.1150  31
      CD2   CG2R61 -0.1150  32
      HD2    HGR61  0.1150  32
       CY   CG2R61  0.0000  33
      CJ1   CG2R61 -0.1150  33
      HJ1    HGR61  0.1150  33
      CJ2   CG2R61 -0.1150  33
      HJ2    HGR61  0.1150  33
      CK1   CG2R61 -0.1150  33
      HK1    HGR61  0.1150  33
      CK2   CG2R61 -0.1150  33
      HK2    HGR61  0.1150  33
       CQ   CG2R61 -0.1150  33
       HQ    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
      CE1   FE1
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NG    OG
       CA   CC1   OA1   OA2

[ 3FLP ]
; C5H4FN, 3-fluoropyridine, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.2200   1
      CD1   CG2R66  0.1700   1
       CG   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      CD2   CG2R61 -0.1150   1
      HE1    HGR62  0.1200   1
       F1     FGR1 -0.2100   1
       HG    HGR62  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD1    F1
      CD2   HD2
      CE1   HE1
      CE2   HE2

[ 3HIN ]
; C8H7N, 3H-indole, kevo
  [ atoms ]
       N1   NG2R50 -0.6100   1
       C2   CG2R52  0.1800   1
       H2    HGR52  0.1100   1
       C3   CG3C52 -0.0900   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4   CG2RC0  0.2500   1
       C5   CG2R61 -0.3600   1
       H5    HGR61  0.2000   1
       C6   CG2R61 -0.2200   1
       H6    HGR61  0.2100   1
       C7   CG2R61 -0.2100   1
       H7    HGR61  0.2100   1
       C8   CG2R61 -0.3400   1
       H8    HGR61  0.2600   1
       C9   CG2RC0  0.2300   1
  [ bonds ]
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9    N1
       C4    C9
       C2    H2
       C3   H31
       C3   H32
       C5    H5
       C6    H6
       C7    H7
       C8    H8

[ 3HOP ]
; C5H5NO, 3-hydroxypyridine, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
       CG   CG2R61 -0.1150   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
      CD1   CG2R61  0.1100   1
       OH    OG311 -0.5300   1
      HO1     HGP1  0.4200   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD1    OH
      CD2   HD2
      CE1   HE1
      CE2   HE2
       OH   HO1

[ 3HPR ]
; C4H5N, 3H-pyrrole, kevo
  [ atoms ]
       N1   NG2R50 -0.6000   1
       C2   CG2R52  0.1000   1
       H2    HGR52  0.1300   1
       C3   CG3C52  0.0500   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4   CG2R51 -0.3000   1
       H4    HGR51  0.1800   1
       C5   CG2R51  0.1200   1
       H5    HGR52  0.1400   1
  [ bonds ]
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    N1
       C2    H2
       C3   H31
       C3   H32
       C4    H4
       C5    H5

[ 3MBD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61  0.0000  31
       CM    CG331 -0.2700  31
      HM1     HGA3  0.0900  31
      HM2     HGA3  0.0900  31
      HM3     HGA3  0.0900  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      CE1    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 3MEP ]
; C6H7N, 3-methylpyridine, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61  0.0000   1
       CG   CG2R61 -0.1150   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
      CD3    CG331 -0.2700   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD1   CD3
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD3   H31
      CD3   H32
      CD3   H33

[ 3MPR ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CGT    CG321 -0.1800  29
     HGT1     HGA2  0.0900  29
     HGT2     HGA2  0.0900  29
      CG1    CG311 -0.0900  30
      HG1     HGA1  0.0900  30
      CG2    CG324  0.2000  31
     HG21     HGA2  0.0900  31
     HG22     HGA2  0.0900  31
      NG3    NG3P2 -0.4000  31
     HG31     HGP2  0.3200  31
     HG32     HGP2  0.3200  31
      CG4    CG324  0.2000  31
     HG41     HGA2  0.0900  31
     HG42     HGA2  0.0900  31
      CG5    CG321 -0.1800  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
      CG6    CG321 -0.1800  33
     HG61     HGA2  0.0900  33
     HG62     HGA2  0.0900  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CGT
      CGT  HGT1
      CGT  HGT2
      CGT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   NG3
      NG3  HG31
      NG3  HG32
      NG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NT    OG

[ 3MPS ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CGT    CG321 -0.1800  29
     HGT1     HGA2  0.0900  29
     HGT2     HGA2  0.0900  29
      CG1    CG311 -0.0900  30
      HG1     HGA1  0.0900  30
      CG2    CG324  0.2000  31
     HG21     HGA2  0.0900  31
     HG22     HGA2  0.0900  31
      NG3    NG3P2 -0.4000  31
     HG31     HGP2  0.3200  31
     HG32     HGP2  0.3200  31
      CG4    CG324  0.2000  31
     HG41     HGA2  0.0900  31
     HG42     HGA2  0.0900  31
      CG5    CG321 -0.1800  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
      CG6    CG321 -0.1800  33
     HG61     HGA2  0.0900  33
     HG62     HGA2  0.0900  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CGT
      CGT  HGT1
      CGT  HGT2
      CGT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   NG3
      NG3  HG31
      NG3  HG32
      NG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NT    OG

[ 3MRB ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.0100  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.6300  25
      OA1    OG2D1 -0.5100  25
      OA2    OG302 -0.3300  25
       CB    CG321 -0.0500  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CGT    CG321 -0.1800  29
     HGT1     HGA2  0.0900  29
     HGT2     HGA2  0.0900  29
      CG1    CG311 -0.0900  30
      HG1     HGA1  0.0900  30
      CG2    CG324  0.2000  31
     HG21     HGA2  0.0900  31
     HG22     HGA2  0.0900  31
      NG3    NG3P2 -0.4000  31
     HG31     HGP2  0.3200  31
     HG32     HGP2  0.3200  31
      CG4    CG324  0.2000  31
     HG41     HGA2  0.0900  31
     HG42     HGA2  0.0900  31
      CG5    CG321 -0.1800  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
      CG6    CG321 -0.1800  33
     HG61     HGA2  0.0900  33
     HG62     HGA2  0.0900  33
       CZ   CG2R61  0.0000  34
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
      CE1   CG2R61 -0.1150  34
      HE1    HGR61  0.1150  34
      CE2   CG2R61 -0.1150  34
      HE2    HGR61  0.1150  34
       CP   CG2R61 -0.1150  34
       HP    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CGT
      CGT  HGT1
      CGT  HGT2
      CGT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   NG3
      NG3  HG31
      NG3  HG32
      NG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NT    OG
       CA   CC1   OA1   OA2

[ 3MSB ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CGT    CG321 -0.1800  29
     HGT1     HGA2  0.0900  29
     HGT2     HGA2  0.0900  29
      CG1    CG311 -0.0900  30
      HG1     HGA1  0.0900  30
      CG2    CG324  0.2000  31
     HG21     HGA2  0.0900  31
     HG22     HGA2  0.0900  31
      NG3    NG3P2 -0.4000  31
     HG31     HGP2  0.3200  31
     HG32     HGP2  0.3200  31
      CG4    CG324  0.2000  31
     HG41     HGA2  0.0900  31
     HG42     HGA2  0.0900  31
      CG5    CG321 -0.1800  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
      CG6    CG321 -0.1800  33
     HG61     HGA2  0.0900  33
     HG62     HGA2  0.0900  33
       CZ   CG2R61  0.0000  34
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
      CE1   CG2R61 -0.1150  34
      HE1    HGR61  0.1150  34
      CE2   CG2R61 -0.1150  34
      HE2    HGR61  0.1150  34
       CP   CG2R61 -0.1150  34
       HP    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CGT
      CGT  HGT1
      CGT  HGT2
      CGT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   NG3
      NG3  HG31
      NG3  HG32
      NG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NT    OG
       CA   CC1   OA1   OA2

[ 3NAP ]
; C6H6N2O, unprotonated oxidized nicotinamide
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61 -0.0200   1
       CG   CG2R61 -0.1150   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
        C    CG2O1  0.6300   1
        O    OG2D1 -0.4600   1
        N    NG2S2 -0.9000   1
       HC     HGP1  0.3900   1
       HT     HGP1  0.3600   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1     C
        C     N
       HC     N
       HT     N
        C     O
  [ impropers ]
        C   CD1     N     O

[ 3OXT ]
; C3H4O2, 3-Oxetanone ozyo
  [ atoms ]
       O1   OG3C51 -0.4800   1
       C1   CG3C41  0.1800   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2   CG3C41  0.1800   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3    CG2O4  0.1000   1
       O2    OG2D3 -0.3400   1
  [ bonds ]
       O1    C1
       O1    C2
       C1   H11
       C1   H12
       C1    C3
       C2   H21
       C2   H22
       C2    C3
       C3    O2
  [ impropers ]
       C3    C1    C2    O2
       C3    C2    C1    O2

[ 3PH24S ]
; C10H8N2S2, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione, isg
  [ atoms ]
       N1   NG2R67 -0.1700   1
       C2   CG2R63  0.0400   1
       S2    SG2D1 -0.2600   1
       C3   CG2R61 -0.1700   1
       H3    HGR62  0.1900   1
       C4   CG2R61 -0.0600   1
       H4    HGR62  0.2600   1
       N5   NG2R61 -0.1200   1
       H5     HGP1  0.3300   1
       C6   CG2R63 -0.1300   1
       S6    SG2D1 -0.2300   1
       C7   CG2R67  0.3200   1
       C8   CG2R61 -0.1150   1
       C9   CG2R61 -0.1150   1
      C10   CG2R61 -0.1150   1
      C11   CG2R61 -0.1150   1
      C12   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       H9    HGR61  0.1150   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
  [ bonds ]
       C2    N1
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    N5
       N5    H5
       N5    C6
       C6    N1
       N1    C7
       C7    C8
       C7   C12
       C8    H8
       C8    C9
       C9    H9
       C9   C10
      C10   H10
      C10   C11
      C11   H11
      C11   C12
      C12   H12
       C2    S2
       C6    S6
  [ impropers ]
       C2    C3    N1    S2
       C6    N5    N1    S6

[ 3PH2SR ]
; C10H8N2OS, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone (CAS # 53632-80-7), isg
  [ atoms ]
       N1   NG2R67 -0.3800   1
       C2   CG2R63  0.5200   1
       O2    OG2D4 -0.4900   1
       C3   CG2R62 -0.2400   1
       H3    HGR62  0.1700   1
       C4   CG2R62  0.0800   1
       H4    HGR62  0.2000   1
       N5   NG2R61 -0.2200   1
       H5     HGP1  0.3300   1
       C6   CG2R63 -0.0400   1
       S6    SG2D1 -0.3000   1
       C7   CG2R67  0.3700   1
       C8   CG2R61 -0.1150   1
       C9   CG2R61 -0.1150   1
      C10   CG2R61 -0.1150   1
      C11   CG2R61 -0.1150   1
      C12   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       H9    HGR61  0.1150   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
  [ bonds ]
       C2    N1
       C2    O2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    N5
       N5    H5
       N5    C6
       C6    N1
       N1    C7
       C7    C8
       C7   C12
       C8    H8
       C8    C9
       C9    H9
       C9   C10
      C10   H10
      C10   C11
      C11   H11
      C11   C12
      C12   H12
       C6    S6
  [ impropers ]
       C2    C3    N1    O2
       C6    N5    N1    S6

[ 3PH4SR ]
; C10H8N2OS, 2,3-dihydro-3-phenyl-2-oxo-4(1H)pyrimidinethione, isg
  [ atoms ]
       N1   NG2R67 -0.3500   1
       C2   CG2R63  0.1100   1
       S2    SG2D1 -0.2800   1
       C3   CG2R62 -0.3100   1
       H3    HGR62  0.2000   1
       C4   CG2R62  0.0400   1
       H4    HGR62  0.2300   1
       N5   NG2R61 -0.3000   1
       H5     HGP1  0.3500   1
       C6   CG2R63  0.4100   1
       O6    OG2D4 -0.4400   1
       C7   CG2R67  0.3400   1
       C8   CG2R61 -0.1150   1
       C9   CG2R61 -0.1150   1
      C10   CG2R61 -0.1150   1
      C11   CG2R61 -0.1150   1
      C12   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       H9    HGR61  0.1150   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
  [ bonds ]
       C2    N1
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    N5
       N5    H5
       N5    C6
       C6    O6
       C6    N1
       N1    C7
       C7    C8
       C7   C12
       C8    H8
       C8    C9
       C9    H9
       C9   C10
      C10   H10
      C10   C11
      C11   H11
      C11   C12
      C12   H12
       C2    S2
  [ impropers ]
       C2    C3    N1    S2
       C6    N5    N1    O6

[ 3PHP ]
; C11H9N, 3-phenyl-pyridine, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R67  0.0000   1
       CG   CG2R61 -0.1150   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
       HG    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
      CA1   CG2R67  0.0000   1
      CA2   CG2R61 -0.1150   1
      CA3   CG2R61 -0.1150   1
      CA4   CG2R61 -0.1150   1
      CA5   CG2R61 -0.1150   1
      CA6   CG2R61 -0.1150   1
      HA2    HGR61  0.1150   1
      HA3    HGR61  0.1150   1
      HA4    HGR61  0.1150   1
      HA5    HGR61  0.1150   1
      HA6    HGR61  0.1150   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    HG
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD1   CA1
      CA1   CA2
      CA2   CA3
      CA3   CA4
      CA4   CA5
      CA6   CA5
      CA6   CA1
      CA2   HA2
      CA3   HA3
      CA4   HA4
      CA5   HA5
      CA6   HA6

[ 3PHURA ]
; C10H8N2O2, 3-phenyl-2,4(1H,3H)-pyrimidinedione (CAS # 4260-40-6), isg
  [ atoms ]
       N1   NG2R67 -0.5300   1
       C2   CG2R63  0.4000   1
       O2    OG2D4 -0.4600   1
       C3   CG2R62 -0.2000   1
       H3    HGR62  0.1500   1
       C4   CG2R62  0.1100   1
       H4    HGR62  0.1800   1
       N5   NG2R61 -0.3700   1
       H5     HGP1  0.3500   1
       C6   CG2R63  0.4400   1
       O6    OG2D4 -0.4500   1
       C7   CG2R67  0.3800   1
       C8   CG2R61 -0.1150   1
       C9   CG2R61 -0.1150   1
      C10   CG2R61 -0.1150   1
      C11   CG2R61 -0.1150   1
      C12   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       H9    HGR61  0.1150   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
  [ bonds ]
       C2    N1
       C2    O2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    N5
       N5    H5
       N5    C6
       C6    O6
       C6    N1
       N1    C7
       C7    C8
       C7   C12
       C8    H8
       C8    C9
       C9    H9
       C9   C10
      C10   H10
      C10   C11
      C11   H11
      C11   C12
      C12   H12
  [ impropers ]
       C2    C3    N1    O2
       C6    N5    N1    O6

[ 3PRL ]
; C4H7N, 3-pyrroline, kevo
  [ atoms ]
       N1   NG3C51 -0.8900   1
       H1     HGP1  0.3700   1
       C2   CG3C52  0.1700   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3   CG2R51 -0.2800   1
       H3    HGR51  0.1900   1
       C4   CG2R51 -0.2800   1
       H4    HGR51  0.1900   1
       C5   CG3C52  0.1700   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       N1    H1
       C2   H21
       C2   H22
       C3    H3
       C4    H4
       C5   H51
       C5   H52
       N1    C2
       C2    C3
       C4    C5
       C5    N1
       C3    C4

[ 3PRP ]
; C4H8N, 3-pyrroline protonated, kevo
  [ atoms ]
       N1    NG3P2 -0.4000   1
      H11     HGP2  0.3900   1
      H12     HGP2  0.3900   1
       C2   CG3C54 -0.1700   1
      H21     HGA2  0.2800   1
      H22     HGA2  0.2800   1
       C3   CG2R51 -0.3300   1
       H3    HGR51  0.2500   1
       C4   CG2R51 -0.3300   1
       H4    HGR51  0.2500   1
       C5   CG3C54 -0.1700   1
      H51     HGA2  0.2800   1
      H52     HGA2  0.2800   1
  [ bonds ]
       N1   H11
       N1   H12
       C2   H21
       C2   H22
       C3    H3
       C4    H4
       C5   H51
       C5   H52
       N1    C2
       C2    C3
       C4    C5
       C5    N1
       C3    C4

[ 3PRU ]
; C7H10N2O2, N3-propyluracil, yxu
  [ atoms ]
       N1   NG2R61 -0.5700   1
       H1     HGP1  0.3200   1
       C2   CG2R63  0.6000   1
       O2    OG2D4 -0.4600   1
       N3   NG2R61 -0.3600   1
       C4   CG2R63  0.5800   1
       O4    OG2D4 -0.5100   1
       C5   CG2R62 -0.1700   1
       H5    HGR62  0.0700   1
       C6   CG2R62  0.2100   1
       H6    HGR62  0.1500   1
       C7    CG321 -0.0400   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
       C8    CG321 -0.1800   2
      H81     HGA2  0.0900   2
      H82     HGA2  0.0900   2
       C9    CG331 -0.2700   3
      H91     HGA3  0.0900   3
      H92     HGA3  0.0900   3
      H93     HGA3  0.0900   3
  [ bonds ]
      H72    C7
      H71    C7
       C7    N3
       C7    C8
      H91    C9
       N3    C4
       N3    C2
       O4    C4
       C4    C5
       C2    O2
       C2    N1
       C5    H5
       C5    C6
       N1    C6
       N1    H1
       C6    H6
       C9   H93
       C9    C8
       C9   H92
       C8   H82
       C8   H81
  [ impropers ]
       C2    N3    N1    O2
       C4    C5    N3    O4

[ 3XBD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1000  31
       CX    CG2O3  0.6200  31
      OX1    OG2D2 -0.7600  31
      OX2    OG2D2 -0.7600  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      CE1    CX
       CX   OX1
       CX   OX2
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG
       CX   OX1   OX2   CE1

[ 3XBP ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.0100  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.6300  25
      OA1    OG2D1 -0.5100  25
      OA2    OG302 -0.3300  25
       CB    CG321 -0.0500  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1000  31
       CX    CG2O3  0.6200  31
      OX1    OG2D2 -0.7600  31
      OX2    OG2D2 -0.7600  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
       CY   CG2R61  0.0000  35
      CJ1   CG2R61 -0.1150  35
      HJ1    HGR61  0.1150  35
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  35
      HK1    HGR61  0.1150  35
      CK2   CG2R61 -0.1150  35
      HK2    HGR61  0.1150  35
       CQ   CG2R61 -0.1150  35
       HQ    HGR61  0.1150  35
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
      CE1    CX
       CX   OX1
       CX   OX2
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NG    OG
       CA   CC1   OA1   OA2
       CX   OX1   OX2   CE1

[ 43HPY ]
; C4H4N2O, 4(3H)-pyrimidinone (CAS # 4562-27-0), isg
  [ atoms ]
       C6   CG2R62 -0.2100   1
       C5   CG2R62  0.3500   1
       N4   NG2R62 -0.7600   1
       C3   CG2R64  0.4200   1
       N2   NG2R61 -0.3000   1
       H2     HGP1  0.3300   1
       C1   CG2R63  0.2100   1
       O1    OG2D4 -0.4600   1
       H6    HGR62  0.1500   1
       H5    HGR62  0.1100   1
       H3    HGR62  0.1600   1
  [ bonds ]
       C6    C1
       C6    C5
       C6    H6
       C5    N4
       C5    H5
       N4    C3
       C3    N2
       C3    H3
       N2    H2
       N2    C1
       C1    O1
  [ impropers ]
       C1    C6    N2    O1

[ 43HSPP ]
; C10H8N2S, 3-phenyl-4(3H)-pyrimidinethione, isg
  [ atoms ]
       N1   NG2R67 -0.2400   1
       C2   CG2R63 -0.3700   1
       S2    SG2D1 -0.2100   1
       C3   CG2R61 -0.0300   1
       H3    HGR62  0.1600   1
       C4   CG2R61  0.2100   1
       H4    HGR62  0.1700   1
       N5   NG2R62 -0.7300   1
       C6   CG2R64  0.5900   1
       H6    HGR62  0.1300   1
       C7   CG2R67  0.3200   1
       C8   CG2R61 -0.1150   1
       C9   CG2R61 -0.1150   1
      C10   CG2R61 -0.1150   1
      C11   CG2R61 -0.1150   1
      C12   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       H9    HGR61  0.1150   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
  [ bonds ]
       N1    C7
       N1    C2
       N1    C6
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    N5
       N5    C6
       C6    H6
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
      C10   H10
      C10   C11
      C11   H11
      C11   C12
      C12   H12
      C12    C7
       C2    S2
  [ impropers ]
       C2    C3    N1    S2

[ 43HSPY ]
; C4H4N2S, 4(3H)-pyrimidinethione (CAS # 1450-86-8), isg
  [ atoms ]
       C6   CG2R61 -0.0300   1
       C5   CG2R61  0.2100   1
       N4   NG2R62 -0.7300   1
       C3   CG2R64  0.5900   1
       N2   NG2R61 -0.2400   1
       H2     HGP1  0.3200   1
       C1   CG2R63 -0.3700   1
       S1    SG2D1 -0.2100   1
       H6    HGR62  0.1600   1
       H5    HGR62  0.1700   1
       H3    HGR62  0.1300   1
  [ bonds ]
       C1    N2
       C1    C6
       N2    H2
       N2    C3
       C3    H3
       C3    N4
       N4    C5
       C5    H5
       C5    C6
       C6    H6
       C1    S1
  [ impropers ]
       C1    C6    N2    S1

[ 43PPY ]
; C10H8N2O, 3-phenyl-4(3H)-pyrimidinone (CAS # 52090-51-4), isg
  [ atoms ]
       N1   NG2R67 -0.3000   1
       C2   CG2R63  0.2100   1
       O2    OG2D4 -0.4600   1
       C3   CG2R62 -0.2100   1
       H3    HGR62  0.1500   1
       C4   CG2R62  0.3500   1
       H4    HGR62  0.1100   1
       N5   NG2R62 -0.7600   1
       C6   CG2R64  0.4200   1
       H6    HGR62  0.1600   1
       C7   CG2R67  0.3300   1
       C8   CG2R61 -0.1150   1
       C9   CG2R61 -0.1150   1
      C10   CG2R61 -0.1150   1
      C11   CG2R61 -0.1150   1
      C12   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       H9    HGR61  0.1150   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
  [ bonds ]
       N1    C7
       N1    C2
       N1    C6
       C2    O2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    N5
       N5    C6
       C6    H6
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
      C10   H10
      C10   C11
      C11   H11
      C11   C12
      C12   H12
      C12    C7
  [ impropers ]
       C2    C3    N1    O2

[ 4A2MPD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD2   CG2R61 -0.1150  30
      HD2    HGR61  0.1150  30
      CE2   CG2R61  0.1800  31
      HE2    HGR62  0.1200  31
       NZ   NG2R60 -0.6000  32
      CE1   CG2R61  0.3000  33
       CM    CG331 -0.2700  33
      HM1     HGA3  0.0900  33
      HM2     HGA3  0.0900  33
      HM3     HGA3  0.0900  33
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD2
      CD2   HD2
      CD2   CE2
      CE2   HE2
      CE2    NZ
       NZ   CE1
      CE1    CM
       CM   HM1
       CM   HM2
       CM   HM3
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 4A2MPP ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.0100  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.6300  25
      OA1    OG2D1 -0.5100  25
      OA2    OG302 -0.3300  25
       CB    CG321 -0.0500  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD2   CG2R61 -0.1150  30
      HD2    HGR61  0.1150  30
      CE2   CG2R61  0.1800  31
      HE2    HGR62  0.1200  31
       NZ   NG2R60 -0.6000  32
      CE1   CG2R61  0.3000  33
       CM    CG331 -0.2700  33
      HM1     HGA3  0.0900  33
      HM2     HGA3  0.0900  33
      HM3     HGA3  0.0900  33
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
       CY   CG2R61  0.0000  35
      CJ1   CG2R61 -0.1150  35
      HJ1    HGR61  0.1150  35
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  35
      HK1    HGR61  0.1150  35
      CK2   CG2R61 -0.1150  35
      HK2    HGR61  0.1150  35
       CQ   CG2R61 -0.1150  35
       HQ    HGR61  0.1150  35
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD2
      CD2   HD2
      CD2   CE2
      CE2   HE2
      CE2    NZ
       NZ   CE1
      CE1    CM
       CM   HM1
       CM   HM2
       CM   HM3
      CE1   CD1
      CD1   HD1
      CD1    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3    NG    OG

[ 4AFD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
      CE2   CG2R61 -0.1150  32
      HE2    HGR61  0.1150  32
      CD2   CG2R61 -0.1150  33
      HD2    HGR61  0.1150  33
       CP   CG2R61  0.1100  34
       OP    OG311 -0.5300  34
      HOP     HGP1  0.4200  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
       CP    OP
       OP   HOP
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 4AFP ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
      CE2   CG2R61 -0.1150  32
      HE2    HGR61  0.1150  32
      CD2   CG2R61 -0.1150  33
      HD2    HGR61  0.1150  33
       CP   CG2R61  0.1100  34
       OP    OG311 -0.5300  34
      HOP     HGP1  0.4200  34
       CY   CG2R61  0.0000  35
      CJ1   CG2R61 -0.1150  35
      HJ1    HGR61  0.1150  35
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  35
      HK1    HGR61  0.1150  35
      CK2   CG2R61 -0.1150  35
      HK2    HGR61  0.1150  35
       CQ   CG2R61 -0.1150  35
       HQ    HGR61  0.1150  35
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
       CP    OP
       OP   HOP
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3    NG    OG

[ 4AMFD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       CP   CG2R61  0.1100  32
       OP    OG301 -0.5400  32
       CM    CG331  0.1600  32
      HM1     HGA3  0.0900  32
      HM2     HGA3  0.0900  32
      HM3     HGA3  0.0900  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
       CP    OP
       OP    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 4AP2 ]
; C5H6N2, 4-aminopyridine, yin
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61 -0.1150   1
       CG   CG2R61  0.0500   1
      CE2   CG2R61  0.1800   1
      CD2   CG2R61 -0.1150   1
       NG    NG2S3 -0.8500   1
      HE1    HGR62  0.1200   1
      HD1    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
     HG11     HGP4  0.4000   1
     HG12     HGP4  0.4000   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CG    NG
       NG  HG11
       NG  HG12
  [ impropers ]
       NG  HG12  HG11    CG

[ 4APD ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61  0.1800  31
      HE1    HGR62  0.1200  31
       NZ   NG2R60 -0.6000  32
      CE2   CG2R61  0.1800  33
      HE2    HGR62  0.1200  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    NZ
       NZ   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 4APP ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61  0.1800  31
      HE1    HGR62  0.1200  31
       NZ   NG2R60 -0.6000  32
      CE2   CG2R61  0.1800  33
      HE2    HGR62  0.1200  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
       CY   CG2R61  0.0000  35
      CJ1   CG2R61 -0.1150  35
      HJ1    HGR61  0.1150  35
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  35
      HK1    HGR61  0.1150  35
      CK2   CG2R61 -0.1150  35
      HK2    HGR61  0.1150  35
       CQ   CG2R61 -0.1150  35
       HQ    HGR61  0.1150  35
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    NZ
       NZ   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3    NG    OG

[ 4CYT ]
; C8H7N, p-cyanotoluene, alr
  [ atoms ]
       CG   CG2R61  0.1000   1
      C3N    CG1N1  0.3600   1
      N3C    NG1T1 -0.4600   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.0000   1
       CT    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    CT
       CT   H11
       CT   H12
       CT   H13
       CG   C3N
      C3N   N3C

[ 4FBD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1000  31
      HE1    HGR62  0.1500  31
       CP   CG2R66  0.1100  31
      CE2   CG2R61 -0.1000  31
      HE2    HGR62  0.1500  31
       FP     FGR1 -0.2100  31
      CD2   CG2R61 -0.1150  32
      HD2    HGR61  0.1150  32
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
       CP    FP
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 4FBP ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1000  31
      HE1    HGR62  0.1500  31
       CP   CG2R66  0.1100  31
      CE2   CG2R61 -0.1000  31
      HE2    HGR62  0.1500  31
       FP     FGR1 -0.2100  31
      CD2   CG2R61 -0.1150  32
      HD2    HGR61  0.1150  32
       CY   CG2R61  0.0000  33
      CJ1   CG2R61 -0.1150  33
      HJ1    HGR61  0.1150  33
      CJ2   CG2R61 -0.1150  33
      HJ2    HGR61  0.1150  33
      CK1   CG2R61 -0.1150  33
      HK1    HGR61  0.1150  33
      CK2   CG2R61 -0.1150  33
      HK2    HGR61  0.1150  33
       CQ   CG2R61 -0.1150  33
       HQ    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
       CP    FP
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NG    OG
       CA   CC1   OA1   OA2

[ 4MBD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       CP   CG2R61  0.0000  32
       CM    CG331 -0.2700  32
      HM1     HGA3  0.0900  32
      HM2     HGA3  0.0900  32
      HM3     HGA3  0.0900  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
       CP    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ 4MEP ]
; C6H7N, 4-methylpyridine, kevo for gsk/ibm
  [ atoms ]
       NZ   NG2R60 -0.6000   1
      CE1   CG2R61  0.1800   1
      CD1   CG2R61 -0.1150   1
       CG   CG2R61  0.0000   1
      CD2   CG2R61 -0.1150   1
      CE2   CG2R61  0.1800   1
      HE1    HGR62  0.1200   1
      HD1    HGR61  0.1150   1
      HD2    HGR61  0.1150   1
      HE2    HGR62  0.1200   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       NZ   CE1
       NZ   CE2
       CG    C2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       C2   H21
       C2   H22
       C2   H23

[ 4O2SM ]
; C5H6N2OS, 2-(methylthio)-4(3H)-pyrimidinone (CAS # 5751-20-2), isg
  [ atoms ]
       N1   NG2R62 -0.7600   1
       C2   CG2R64  0.5800   1
       N3   NG2R61 -0.3000   1
       C4   CG2R63  0.2100   1
       C5   CG2R62 -0.2100   1
       C6   CG2R62  0.3500   1
       H3     HGP1  0.3300   1
       H5    HGR62  0.1500   1
       H6    HGR62  0.1100   1
       O4    OG2D4 -0.4600   1
       S2    SG311 -0.0700   1
       C7    CG331 -0.2000   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
  [ bonds ]
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       S2    C7
       C7   H71
       C7   H72
       C7   H73
  [ impropers ]
       C4    C5    N3    O4

[ 4PYO ]
; C5H5NO, 4(1H)-pyridinone (CAS # 108-96-3), isg
  [ atoms ]
       O1    OG2D4 -0.5700   1
       C1   CG2R63  0.4600   1
      C21   CG2R62 -0.3800   1
      C31   CG2R62 -0.0700   1
       N1   NG2R61 -0.1100   1
      C32   CG2R62 -0.0700   1
      C22   CG2R62 -0.3800   1
      H21    HGR62  0.2200   1
      H22    HGR62  0.2200   1
      H32    HGR62  0.2000   1
      H31    HGR62  0.2000   1
       H1     HGP1  0.2800   1
  [ bonds ]
       O1    C1
       C1   C21
      C21   H21
      C21   C31
      C31   H31
      C31    N1
       N1    H1
       N1   C32
      C32   H32
      C32   C22
      C22   H22
      C22    C1
  [ impropers ]
       C1   C21   C22    O1

[ 4XBD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       CP   CG2R61 -0.1000  32
       CX    CG2O3  0.6200  32
      OX1    OG2D2 -0.7600  32
      OX2    OG2D2 -0.7600  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
       CP    CX
       CX   OX1
       CX   OX2
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG
       CX   OX1   OX2    CP

[ 4XEBD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
      CM1    CG321 -0.0400  30
     HM11     HGA2  0.0900  30
     HM12     HGA2  0.0900  30
      CM2    CG321 -0.1800  30
     HM21     HGA2  0.0900  30
     HM22     HGA2  0.0900  30
       CY   CG2R61  0.0000  31
      CJ1   CG2R61 -0.1150  31
      HJ1    HGR61  0.1150  31
      CK1   CG2R61 -0.1150  31
      HK1    HGR61  0.1150  31
      CK2   CG2R61 -0.1150  31
      HK2    HGR61  0.1150  31
      CJ2   CG2R61 -0.1150  31
      HJ2    HGR61  0.1150  31
       CQ   CG2R61 -0.1000  31
       CX    CG2O3  0.6200  31
      OX1    OG2D2 -0.7600  31
      OX2    OG2D2 -0.7600  31
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG   CM1
      CM1  HM11
      CM1  HM12
      CM1   CM2
      CM2  HM21
      CM2  HM22
      CM2    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
       CQ    CX
       CX   OX1
       CX   OX2
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG
       CX   OX1   OX2    CQ

[ 5FOP ]
; C5H4N2O2, 2-oxo-5-formylpyrimidine, yxu
  [ atoms ]
       N1   NG2R61 -0.2100   1
       C2   CG2R63  0.2200   1
       O2    OG2D4 -0.5200   1
       N3   NG2R62 -0.5800   1
       C4   CG2R62  0.4200   1
       H4    HGR62  0.1000   1
       C5   CG2R62  0.0100   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1200   1
       C7    CG2O4  0.2800   1
       H7    HGR52  0.0800   1
       O7    OG2D1 -0.4100   1
       H1     HGP1  0.3200   1
  [ bonds ]
       N1    C2
       N1    C6
       N1    H1
       C2    O2
       C2    N3
       N3    C4
       C4    H4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7    H7
       C7    O7
  [ impropers ]
       C2    N1    N3    O2
       C7    C5    O7    H7

[ 7DNG ]
; C6H6N4O1, 7-deazaguanine, yxu
  [ atoms ]
       N9   NG2R51 -0.3100   1
       H9     HGP1  0.3500   1
       C8   CG2R51  0.0600   1
       H8    HGR52  0.0800   1
       C7   CG2R51 -0.2700   1
       H7    HGR51  0.1300   1
       C5   CG2RC0 -0.0600   1
       C6   CG2R63  0.4200   1
       O6    OG2D4 -0.5200   1
       N1   NG2R61 -0.3800   1
       H1     HGP1  0.3000   1
       C2   CG2R64  0.6500   1
       N2    NG2S3 -0.6000   1
      H21     HGP4  0.3000   1
      H22     HGP4  0.3000   1
       N3   NG2R62 -0.7700   1
       C4   CG2RC0  0.3200   1
  [ bonds ]
       N9    C8
       N9    C4
       N9    H9
       N3    C4
       C8    H8
       C8    C7
       C7    H7
       C7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    H1
       N1    C2
       C2    N2
       C2    N3
       N2   H21
       N2   H22

[ 7MIP ]
; C7H8N5, 7-deazapurin-7-yl-methyl amidinium, yxu
  [ atoms ]
       C5   CG2RC0 -0.2100   1
       C6   CG2R61  0.2400   1
       H6    HGR62  0.0700   1
       N1   NG2R62 -0.6000   1
       C2   CG2R64  0.5700   1
       H2    HGR62  0.1100   1
       N3   NG2R62 -0.5800   1
       C4   CG2RC0  0.4100   1
       N9   NG2R51 -0.4300   1
       H9     HGP1  0.4200   1
       C8   CG2R51 -0.2100   2
       H8    HGR52  0.2400   2
       C7   CG2R51  0.0600   2
      C10    CG2N2  0.6100   2
      N11    NG2P1 -0.4300   2
     H111     HGP2  0.2900   2
     H112     HGP2  0.2900   2
      N12    NG2P1 -0.4300   2
     H121     HGP2  0.2900   2
     H122     HGP2  0.2900   2
  [ bonds ]
       H9    N9
       N9    C8
       N9    C4
       H8    C8
       C8    C7
       N3    C4
       N3    C2
       C4    C5
       H2    C2
       C2    N1
       C7    C5
       C7   C10
       C5    C6
       N1    C6
     H112   N11
      C10   N11
      C10   N12
       C6    H6
      N11  H111
     H122   N12
      N12  H121
  [ impropers ]
      C10   N12   N11    C7

[ 9MAD ]
; C6H7N5, 9-Methyl-Adenine, kevo for gsk/ibm
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       N9   NG2R51 -0.0500   2
       C5   CG2RC0  0.2800   2
       N7   NG2R50 -0.7100   2
       C8   CG2R53  0.3400   2
       H8    HGR52  0.1200   2
       N1   NG2R62 -0.7400   2
       C2   CG2R64  0.5000   2
       H2    HGR62  0.1300   2
       N3   NG2R62 -0.7500   2
       C4   CG2RC0  0.4300   2
       C6   CG2R64  0.4600   2
       N6    NG2S3 -0.7700   2
      H61     HGP4  0.3800   2
      H62     HGP4  0.3800   2
  [ bonds ]
       C1    N9
       C1   H11
       C1   H12
       C1   H13
       N9    C4
       N9    C8
       C4    N3
       C2    N1
       C6    N6
       N6   H61
       N6   H62
       C6    C5
       C5    N7
       C8    H8
       C2    H2
       N1    C6
       C2    N3
       C4    C5
       N7    C8
  [ impropers ]
       C6    C5    N1    N6
       N6   H62   H61    C6

[ A2FO ]
; C4H4O2, 3H-furan-2-one, ctsai
  [ atoms ]
       O1   OG3C51 -0.2300   1
       C2   CG2R53  0.3000   1
       C3   CG3C52  0.0600   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4   CG2R51 -0.2800   1
       H4    HGR51  0.2100   1
       C5   CG2R51 -0.0500   1
       H5    HGR52  0.2100   1
       O6    OG2D1 -0.4000   1
  [ bonds ]
       O1    C2
       O1    C5
       C2    O6
       C2    C3
       C3    C4
       C3   H31
       C3   H32
       C4    C5
       C4    H4
       C5    H5
  [ impropers ]
       C2    C3    O6    O1

[ A3PH ]
; C4H8O6P, monoanionic 3'phosphate-tetrahydrofuran
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C51  0.1400   2
     H22'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     H21'     HGP1  0.4200   2
      C3'   CG3C51  0.0100   3
     H31'     HGA1  0.0900   3
      O3'    OG303 -0.6200   3
        P      PG1  1.5000   3
      O1P    OG2P1 -0.8200   3
      O2P    OG2P1 -0.8200   3
      O3T    OG311 -0.6700   3
      H3T     HGP1  0.3300   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'  H22'
      C2'   O2'
      O2'  H21'
      C3'  H31'
      C4'  H41'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3T
      O3T   H3T

[ AALD ]
; C2H4O, Acetaldehyde, adm, Oct 2008
  [ atoms ]
       HA    HGR52  0.0900   1
        C    CG2O4  0.2000   1
        O    OG2D1 -0.4000   1
       CB    CG331 -0.1600   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
  [ bonds ]
       HA     C
        C    CB
       CB   HB1
       CB   HB2
       CB   HB3
        C     O
  [ impropers ]
        C    CB     O    HA

[ AANM ]
; C6H12N2O2, Ac-Ala-NMe, aka. alanine dipeptide
  [ atoms ]
       CL    CG331 -0.2700   1
      HL1     HGA3  0.0900   1
      HL2     HGA3  0.0900   1
      HL3     HGA3  0.0900   1
      CLP    CG2O1  0.5100   2
       OL    OG2D1 -0.5100   2
       NL    NG2S1 -0.4700   3
       HL     HGP1  0.3100   3
       CA    CG311  0.0700   3
       HA     HGA1  0.0900   3
       CB    CG331 -0.2700   4
      HB1     HGA3  0.0900   4
      HB2     HGA3  0.0900   4
      HB3     HGA3  0.0900   4
      CRP    CG2O1  0.5100   5
       OR    OG2D1 -0.5100   5
       NR    NG2S1 -0.4700   6
       HR     HGP1  0.3100   6
       CR    CG331 -0.1100   6
      HR1     HGA3  0.0900   6
      HR2     HGA3  0.0900   6
      HR3     HGA3  0.0900   6
  [ bonds ]
       CL   CLP
      CLP    NL
       NL    CA
       CA   CRP
      CRP    NR
       NR    CR
      CLP    OL
      CRP    OR
       NL    HL
       NR    HR
       CA    HA
       CA    CB
       CL   HL1
       CL   HL2
       CL   HL3
       CB   HB1
       CB   HB2
       CB   HB3
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL    NL    OL
      CRP    CA    NR    OR

[ AAPM ]
; C8H14O8P, acetyl,acetyl-phosphatidylmethanol
  [ atoms ]
       P1      PG1  1.5000   1
      OP3    OG2P1 -0.7800   1
      OP4    OG2P1 -0.7800   1
      OP1    OG303 -0.5700   1
      OP2    OG303 -0.5700   1
      CP1    CG331 -0.1700   1
     HP11     HGA3  0.0900   1
     HP12     HGA3  0.0900   1
     HP13     HGA3  0.0900   1
       C3    CG321 -0.0800   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C1    CG321  0.0800   2
      H11     HGA2  0.0900   2
      H12     HGA2  0.0900   2
       O4    OG302 -0.4900   2
       C5    CG2O2  0.9000   2
       O6    OG2D1 -0.6300   2
       C7    CG331 -0.3100   2
      H71     HGA3  0.0900   2
      H72     HGA3  0.0900   2
      H73     HGA3  0.0900   2
       C2    CG311  0.1700   3
      H21     HGA1  0.0900   3
       O8    OG302 -0.4900   3
       C9    CG2O2  0.9000   3
      O10    OG2D1 -0.6300   3
      C11    CG331 -0.3100   3
     H111     HGA3  0.0900   3
     H112     HGA3  0.0900   3
     H113     HGA3  0.0900   3
  [ bonds ]
       P1   OP1
       P1   OP2
       P1   OP3
       P1   OP4
      OP1   CP1
      CP1  HP11
      CP1  HP12
      CP1  HP13
      OP2    C3
       C1    C2
       C2    C3
       C1    O4
       O4    C5
       C5    C7
       C5    O6
       C2    O8
       O8    C9
       C9   C11
       C9   O10
       C1   H11
       C1   H12
       C2   H21
       C3   H31
       C3   H32
       C7   H71
       C7   H72
       C7   H73
      C11  H111
      C11  H112
      C11  H113
  [ impropers ]
       C5    C7    O6    O4
       C9   C11   O10    O8

[ ABBM ]
; C8H8O1N1, amide base, C-benzyl analog.
  [ atoms ]
       C1    CG331  0.0870   1
       N1    NG2D1 -1.1460   1
      C12    CG2O1  0.7070   1
        O    OG2D1 -0.8030   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
       H4     HGA3  0.0900   1
       C5   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H5    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C2   CG2R61 -0.1150   1
       C6   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
  [ bonds ]
       C1    N1
       C1    H2
       C1    H3
       C1    H4
       N1   C12
      C12     O
      C12    C2
       C5    H1
       C5    C4
       C5    C6
       C4    H5
       C4    C3
       C3    H6
       C3    C2
       C2    C7
       C6    H7
       C6    C7
       C7    H8
  [ impropers ]
      C12    C2    N1     O

[ ABEB ]
; C4H9O1N1, amide base, ethyl, methyl analog
  [ atoms ]
       C1    CG321  0.1270   1
       N1    NG2D1 -1.1460   1
      C12    CG2O1  0.5170   1
        O    OG2D1 -0.8030   1
       H2     HGA2  0.0900   1
       H3     HGA2  0.0900   1
       C4    CG331 -0.2700   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
       C2    CG331 -0.1450   1
       H1     HGA3  0.0900   1
       H4     HGA3  0.0900   1
       H5     HGA3  0.0900   1
  [ bonds ]
       C1    N1
       C1    H2
       C1    H3
       C1    C4
       N1   C12
      C12     O
      C12    C2
       C4   H41
       C4   H42
       C4   H43
       C2    H1
       C2    H4
       C2    H5
  [ impropers ]
      C12    C2    N1     O

[ ABGA ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
       CZ   CG2R61  0.0000  25
      CD1   CG2R61 -0.1150  25
      HD1    HGR61  0.1150  25
      CD2   CG2R61 -0.1150  25
      HD2    HGR61  0.1150  25
      CE1   CG2R61 -0.1150  25
      HE1    HGR61  0.1150  25
      CE2   CG2R61 -0.1150  25
      HE2    HGR61  0.1150  25
       CP   CG2R61 -0.1150  25
       HP    HGR61  0.1150  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.2800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O3  0.6200  27
      OG1    OG2D2 -0.7600  27
      OG2    OG2D2 -0.7600  27
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG   OG1
       CG   OG2
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CG   OG2   OG1   CC3
       CA   CC1   OA1   OA2

[ ABMB ]
; C3H6O1N1, amide base, methy, methyl analog
  [ atoms ]
       C1    CG331  0.0370   1
        O    OG2D1 -0.8030   1
       N1    NG2D1 -1.1460   1
      C12    CG2O1  0.5170   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
       H4     HGA3  0.0900   1
       C2    CG331 -0.1450   1
     H121     HGA3  0.0900   1
     H122     HGA3  0.0900   1
     H123     HGA3  0.0900   1
  [ bonds ]
       C1    N1
       C2    H2
       C2    H3
       C2    H4
       N1   C12
      C12    C2
      C12     O
       C1  H121
       C1  H122
       C1  H123
  [ impropers ]
      C12    C1    N1     O

[ ABNB ]
; C8H8O1N1, amide base, N-benzyl analog.
  [ atoms ]
       N1    NG2D1 -0.8100   1
      C12    CG2O1  0.6660   1
        O    OG2D1 -0.8030   1
       C2    CG331  0.0370   1
       C5   CG2R61 -0.1150   1
       C4   CG2R61 -0.1150   1
       C3   CG2R61 -0.1150   1
       C1   CG2R61 -0.3600   1
       C7   CG2R61 -0.1150   1
       C6   CG2R61 -0.1150   1
       H1     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
       H4    HGR61  0.1150   1
       H5    HGR61  0.1150   1
       H6    HGR61  0.1150   1
       H7    HGR61  0.1150   1
       H8    HGR61  0.1150   1
  [ bonds ]
       N1   C12
       N1    C1
      C12     O
      C12    C2
       C2    H1
       C2    H2
       C2    H3
       C1    C3
       C1    C7
       C5    H4
       C3    C4
       C4    H5
       C4    C5
       C3    H6
       C5    C6
       C6    C7
       C6    H8
       C7    H7
  [ impropers ]
      C12    C2    N1     O

[ ABOH ]
; C4H11N1O1, 2-hydroxyl-3-amino butane, yxu
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG311  0.1400   2
       H2     HGA1  0.0900   2
       O2    OG311 -0.6500   2
      H2O     HGP1  0.4200   2
       C3    CG311  0.1200   3
       H3     HGA1  0.0900   3
       N4    NG321 -0.9900   3
      H41   HGPAM2  0.3900   3
      H42   HGPAM2  0.3900   3
       C5    CG331 -0.2700   4
      H51     HGA3  0.0900   4
      H52     HGA3  0.0900   4
      H53     HGA3  0.0900   4
  [ bonds ]
      H2O    O2
       O2    C2
       H2    C2
      H13    C1
      H52    C5
       C2    C1
       C2    C3
      H53    C5
       C5    C3
       C5   H51
       C1   H11
       C1   H12
      H42    N4
       C3    N4
       C3    H3
       N4   H41

[ ABSB ]
; C5H5O1N2S1, amide base, 2-(methylthio)-4H-3λ2-pyrimidin-4-one
  [ atoms ]
      C12    CG2O1  0.3810   1
        O    OG2D1 -0.6600   1
       N1    NG2D1 -0.8700   1
       C1    CG2N2  0.5590   1
        S    SG311 -0.2470   1
       C4    CG331  0.1100   1
       N2    NG2D1 -0.7240   1
       C3   CG2D1O  0.0270   1
      HC3     HGA4  0.1570   1
       C2   CG2DC1 -0.1530   1
      HC2     HGA4  0.1500   1
       H1     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
  [ bonds ]
      C12     O
      C12    N1
      C12    C2
       N1    C1
       C1     S
       C1    N2
        S    C4
       C4    H1
       C4    H2
       C4    H3
       N2    C3
       C3   HC3
       C3    C2
       C2   HC2
  [ impropers ]
      C12    C2    N1     O
       C1    N1    N2     S
       C3    C2    N2   HC3

[ ACBZ ]
; C8H9N1O1, carbomoylbenzene, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1200   4
       H4    HGR61  0.1150   4
       C5   CG2R61 -0.0000   4
       C6   CG2R61 -0.1200   4
       H6    HGR61  0.1150   4
       C7    CG321 -0.1700   4
      H71     HGA2  0.0900   4
      H72     HGA2  0.0900   4
       C8    CG2O1  0.5500   5
       O8    OG2D1 -0.5500   5
       N8    NG2S2 -0.6200   5
      H81     HGP1  0.3000   5
      H82     HGP1  0.3200   5
  [ bonds ]
      H82    N8
       N8   H81
       N8    C8
       O8    C8
       H2    C2
       H3    C3
       C2    C3
       C2    C1
       C8    C7
       C3    C4
       H1    C1
       C1    C6
       C4    H4
       C4    C5
       C6    C5
       C6    H6
       C5    C7
       C7   H71
       C7   H72
  [ impropers ]
       C8    C7    N8    O8

[ ACEH ]
; C2H4O2, acetic acid, ADM jr.
  [ atoms ]
       C2    CG331 -0.3000   1
       C1    CG2O2  0.7500   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       O2    OG2D1 -0.5500   1
       O1    OG311 -0.6000   1
      HO1     HGP1  0.4300   1
  [ bonds ]
       C1    O1
       O1   HO1
       C1    C2
       C2   H21
       C2   H22
       C2   H23
       C1    O2
  [ impropers ]
       C1    C2    O2    O1

[ ACEM ]
; C2H5NO, acetamide, adm jr.
  [ atoms ]
       CC    CG331 -0.2700   1
        C    CG2O1  0.5500   1
        N    NG2S2 -0.6200   1
       HC     HGP1  0.3200   1
       HT     HGP1  0.3000   1
        O    OG2D1 -0.5500   1
      HC1     HGA3  0.0900   1
      HC2     HGA3  0.0900   1
      HC3     HGA3  0.0900   1
  [ bonds ]
        C     N
        N    HC
        N    HT
        C     O
        C    CC
       CC   HC1
       CC   HC2
       CC   HC3
  [ impropers ]
        C    CC     N     O

[ ACET ]
; C2H3O2, acetate, K. Kuczera
  [ atoms ]
       C1    CG331 -0.3700   1
       C2    CG2O3  0.6200   1
       H1     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
       O1    OG2D2 -0.7600   1
       O2    OG2D2 -0.7600   1
  [ bonds ]
       C1    H1
       C1    H2
       C1    H3
       C1    C2
       C2    O1
       C2    O2
  [ impropers ]
       C2    O2    O1    C1

[ ACHO ]
; C7H16NO2, acetylcholine
  [ atoms ]
        N    NG3P0 -0.6000   1
       C1    CG324 -0.1000   1
       C2    CG334 -0.3500   1
       C3    CG334 -0.3500   1
       C4    CG334 -0.3500   1
      H11     HGP5  0.2500   1
      H12     HGP5  0.2500   1
      H21     HGP5  0.2500   1
      H22     HGP5  0.2500   1
      H23     HGP5  0.2500   1
      H31     HGP5  0.2500   1
      H32     HGP5  0.2500   1
      H33     HGP5  0.2500   1
      H41     HGP5  0.2500   1
      H42     HGP5  0.2500   1
      H43     HGP5  0.2500   1
       C5    CG321  0.0800   2
       OM    OG302 -0.4900   2
        C    CG2O2  0.9000   2
       C7    CG331 -0.3100   2
        O    OG2D1 -0.6300   2
      H51     HGA2  0.0900   2
      H52     HGA2  0.0900   2
      H71     HGA3  0.0900   2
      H72     HGA3  0.0900   2
      H73     HGA3  0.0900   2
  [ bonds ]
        N    C1
        N    C2
        N    C3
        N    C4
       C1   H11
       C1   H12
       C1    C5
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33
       C4   H41
       C4   H42
       C4   H43
       C5   H51
       C5   H52
       C7     C
        C    OM
       OM    C5
        C     O
       C7   H71
       C7   H72
       C7   H73
  [ impropers ]
        C    C7     O    OM

[ ACN ]
; C2H3N, acetonitrile, kevo
  [ atoms ]
       C1    CG331 -0.1700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG1N1  0.3600   1
       N3    NG1T1 -0.4600   1
  [ bonds ]
       C1    C2
       C2    N3
       C1   H11
       C1   H12
       C1   H13

[ ACO ]
; C3H6O, Acetone, adm, Oct 08
  [ atoms ]
       O1    OG2D3 -0.4800   1
       C1    CG2O5  0.4000   1
       C2    CG331 -0.2300   1
       C3    CG331 -0.2300   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
       C1    C2
       C1    C3
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33
       O1    C1
  [ impropers ]
       C1    C2    C3    O1

[ ACRD ]
; C13H9N, Acridine, erh
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61  0.0000   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61  0.0000   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61 -0.1150   1
      H10    HGR61  0.1150   1
      C11   CG2R61 -0.1150   1
      H11    HGR61  0.1150   1
      C12   CG2R61  0.3450   1
      N13   NG2R60 -0.6900   1
      C14   CG2R61  0.3450   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   N13
      N13   C14
      C14    C1
       C5   C14
       C7   C12
       C1    H1
       C2    H2
       C3    H3
       C4    H4
       C6    H6
       C8    H8
       C9    H9
      C10   H10
      C11   H11

[ ADAM ]
; C10H16, Adamantane, kevo and erh
  [ atoms ]
       C1    CG311 -0.0900   1
       H1     HGA1  0.0900   1
       C2    CG321 -0.1800   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3    CG311 -0.0900   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5    CG311 -0.0900   1
       H5     HGA1  0.0900   1
       C6    CG321 -0.1800   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C7    CG311 -0.0900   1
       H7     HGA1  0.0900   1
       C8    CG321 -0.1800   1
      H81     HGA2  0.0900   1
      H82     HGA2  0.0900   1
       C9    CG321 -0.1800   1
      H91     HGA2  0.0900   1
      H92     HGA2  0.0900   1
      C10    CG321 -0.1800   1
     H101     HGA2  0.0900   1
     H102     HGA2  0.0900   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C1
       C3    C9
       C9    C7
       C5   C10
      C10    C1
       C1    H1
       C3    H3
       C5    H5
       C7    H7
       C2   H21
       C2   H22
       C4   H41
       C4   H42
       C6   H61
       C6   H62
       C8   H81
       C8   H82
       C9   H91
       C9   H92
      C10  H101
      C10  H102

[ ALAI ]
; C3H7N1O2, zwitterionic alanine, yxu
  [ atoms ]
       C7    CG331 -0.2700   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8    CG314  0.1600   1
       H8     HGA1  0.1100   1
       N9    NG3P3 -0.3500   1
      H91     HGP2  0.3000   1
      H92     HGP2  0.3000   1
      H93     HGP2  0.3000   1
      C10    CG2O3  0.3200   1
      O11    OG2D2 -0.5700   1
      O12    OG2D2 -0.5700   1
  [ bonds ]
       C7   H71
       C7   H72
       C7   H73
       C7    C8
       C8    H8
       C8    N9
       C8   C10
       N9   H91
       N9   H92
       N9   H93
      C10   O11
      C10   O12

[ ALF4 ]
; AlF4, Aluminum tetraflouride, tetrahedral geometry
  [ atoms ]
      AL1     ALG1  1.1600   1
       F1     FGP1 -0.5400   1
       F2     FGP1 -0.5400   1
       F3     FGP1 -0.5400   1
       F4     FGP1 -0.5400   1
  [ bonds ]
      AL1    F1
      AL1    F2
      AL1    F3
      AL1    F4

[ ALME ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
      CC3    CG321 -0.1800  25
     HC3A     HGA2  0.0900  25
     HC3B     HGA2  0.0900  25
       CM    CG331 -0.3100  25
      HM1     HGA3  0.0900  25
      HM2     HGA3  0.0900  25
      HM3     HGA3  0.0900  25
      CC4    CG321 -0.1800  25
     HC4A     HGA2  0.0900  25
     HC4B     HGA2  0.0900  25
      CC5    CG324  0.1300  25
     HC5A     HGA2  0.0900  25
     HC5B     HGA2  0.0900  25
       NL    NG3P3 -0.3000  25
      HL1     HGP2  0.3300  25
      HL2     HGP2  0.3300  25
      HL3     HGP2  0.3300  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      OA2    CM
       CM   HM1
       CM   HM2
       CM   HM3
      CC3   CC4
      CC4  HC4A
      CC4  HC4B
      CC4   CC5
      CC5  HC5A
      CC5  HC5B
      CC5    NL
       NL   HL1
       NL   HL2
       NL   HL3
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2

[ AMBA ]
; C6H11N1O3, 2-carboxamide-3-methoxy butyraldehyde, yxu
  [ atoms ]
       C4    CG331 -0.2700   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
       C5    CG311  0.0800   2
       H5     HGA1  0.0900   2
       O5    OG301 -0.3400   2
       C6    CG331 -0.1000   2
      H61     HGA3  0.0900   2
      H62     HGA3  0.0900   2
      H63     HGA3  0.0900   2
       C7    CG311  0.1800   3
      C10    CG2O4  0.2000   3
      O10    OG2D1 -0.4000   3
      H10    HGR52  0.0900   3
       H7     HGA1  0.0900   3
       N8    NG2S1 -0.4700   3
       H8     HGP1  0.3100   3
       C9    CG2O1  0.4300   4
       O9    OG2D1 -0.5100   4
       H9    HGR52  0.0800   4
  [ bonds ]
       H5    C5
       O9    C9
       C4   H43
       C4    C5
       C4   H41
       C7    C5
       C7    N8
       C7    H7
       C9    N8
       C9    H9
       C5    O5
       N8    H8
      H61    C6
       O5    C6
       C6   H62
       C6   H63
      C10    C7
      O10   C10
      H10   C10
       C4   H42
  [ impropers ]
       C9    N8    O9    H9
      C10    C7   O10   H10

[ AMBZ ]
; C8H11N1, N-methyl phenylethylamine, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1200   4
       H4    HGR61  0.1150   4
       C5   CG2R61  0.0100   4
       C6   CG2R61 -0.1200   4
       H6    HGR61  0.1150   4
       C7    CG321  0.0000   5
      H71     HGA2  0.0900   5
      H72     HGA2  0.0900   5
       N8    NG311 -0.6600   5
       H8   HGPAM1  0.3700   5
       C9    CG331 -0.1600   5
      H91     HGA3  0.0900   5
      H92     HGA3  0.0900   5
      H93     HGA3  0.0900   5
  [ bonds ]
       H1    C1
      H92    C9
       H6    C6
       C1    C6
       C1    C2
       N8    C9
       N8    C7
       C6    C5
       C9   H91
       C9   H93
       H2    C2
       C2    C3
       C5    C7
       C5    C4
       C7   H71
       C7   H72
       C3    C4
       C3    H3
       C4    H4
       H8    N8

[ AMCP ]
; C4H10N, Aminomethyl Cyclopropane, jhs
  [ atoms ]
       C1   CG3C31 -0.0900   0
       H2     HGA1  0.0900   0
       C3   CG3C31 -0.1800   0
       H4     HGA2  0.0900   0
       H5     HGA2  0.0900   0
       C6   CG3C31 -0.1800   0
       H7     HGA2  0.0900   0
       H8     HGA2  0.0900   0
       C9    CG324  0.1300   0
      H10     HGA2  0.0900   0
      H11     HGA2  0.0900   0
      N12    NG3P3 -0.3000   0
      H13     HGP2  0.3300   0
      H14     HGP2  0.3300   0
      H15     HGP2  0.3300   0
  [ bonds ]
       C1    C3
       C1    C6
       C1    C9
       C1    H2
       C3    C6
       C3    H4
       C3    H5
       C6    H7
       C6    H8
       C9   N12
       C9   H10
       C9   H11
      N12   H13
      N12   H14
      N12   H15

[ AMDN ]
; C2H7N2, amidinium cation, sz & pram
  [ atoms ]
       C1    CG2N2  0.6600   1
       C2    CG331 -0.1500   1
       H3     HGA3  0.0900   1
       H4     HGA3  0.0900   1
       H5     HGA3  0.0900   1
       N6    NG2P1 -0.6900   1
       H7     HGP2  0.4000   1
       H8     HGP2  0.4000   1
       N9    NG2P1 -0.6900   1
      H10     HGP2  0.4000   1
      H11     HGP2  0.4000   1
  [ bonds ]
       C1    C2
       C2    H3
       C2    H4
       C2    H5
       C1    N6
       N6    H7
       N6    H8
       C1    N9
       N9   H10
       N9   H11
  [ impropers ]
       C1    N9    N6    C2

[ AMET ]
; C2H5N, ethenamine (CAS: 593-67-9), pram (parameters tweaked by kevo)
  [ atoms ]
       C1    CG2D2 -0.5000   1
       H2     HGA5  0.2100   1
       H3     HGA5  0.2100   1
       C4   CG2D1O -0.1300   1
       H5     HGA4  0.2400   1
       N6    NG321 -0.8100   1
       H7   HGPAM2  0.3900   1
       H8   HGPAM2  0.3900   1
  [ bonds ]
       C1    H2
       C1    H3
       C1    C4
       C4    H5
       C4    N6
       N6    H7
       N6    H8
  [ impropers ]
       C4    C1    N6    H5

[ AMGA ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CM    CG331 -0.3100  25
      HM1     HGA3  0.0900  25
      HM2     HGA3  0.0900  25
      HM3     HGA3  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.2800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O3  0.6200  27
      OG1    OG2D2 -0.7600  27
      OG2    OG2D2 -0.7600  27
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG   OG1
       CG   OG2
      OA2    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
      C24   C23     N   O24
       CG   OG2   OG1   CC3
       CA   CC1   OA1   OA2

[ AMGT ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
      CC3    CG321  0.0800  25
     HC3A     HGA2  0.0900  25
     HC3B     HGA2  0.0900  25
       CG    CG2O2  0.9000  25
      OG1    OG2D1 -0.6300  25
      OG2    OG302 -0.4900  25
       CM    CG331 -0.3100  25
      HM1     HGA3  0.0900  25
      HM2     HGA3  0.0900  25
      HM3     HGA3  0.0900  25
       CT    CG301 -0.0400  25
      CB1    CG331 -0.2700  25
     HB11     HGA3  0.0900  25
     HB12     HGA3  0.0900  25
     HB13     HGA3  0.0900  25
      CB2    CG331 -0.2700  25
     HB21     HGA3  0.0900  25
     HB22     HGA3  0.0900  25
     HB23     HGA3  0.0900  25
      CB3    CG331 -0.2700  25
     HB31     HGA3  0.0900  25
     HB32     HGA3  0.0900  25
     HB33     HGA3  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG   OG1
       CG   OG2
      OA2    CM
       CM   HM1
       CM   HM2
       CM   HM3
      OG2    CT
       CT   CB1
      CB1  HB11
      CB1  HB12
      CB1  HB13
       CT   CB2
      CB2  HB21
      CB2  HB22
      CB2  HB23
       CT   CB3
      CB3  HB31
      CB3  HB32
      CB3  HB33
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3   OG1   OG2

[ AMM1 ]
; NH3, Ammonia
  [ atoms ]
       N1    NG331 -1.1250   1
      H11   HGPAM3  0.3750   1
      H12   HGPAM3  0.3750   1
      H13   HGPAM3  0.3750   1
  [ bonds ]
       N1   H11
       N1   H12
       N1   H13

[ AMOL ]
; C4H7O4, alpha-methoxy-lactic acid, og
  [ atoms ]
       C1    CG301  0.3000   1
       C2    CG2O3  0.3000   1
       OH    OG311 -0.6500   1
       HO     HGP1  0.4200   1
       OM    OG301 -0.3400   1
       CM    CG331 -0.1000   1
      HM1     HGA3  0.0900   1
      HM2     HGA3  0.0900   1
      HM3     HGA3  0.0900   1
       O1    OG2D2 -0.6000   1
       O2    OG2D2 -0.6000   1
       C0    CG331 -0.2700   2
      H01     HGA3  0.0900   2
      H02     HGA3  0.0900   2
      H03     HGA3  0.0900   2
  [ bonds ]
       C1    OH
       OH    HO
       C1    OM
       C1    C0
       C1    C2
       C2    O1
       C0   H01
       C0   H02
       C0   H03
       OM    CM
       CM   HM1
       CM   HM2
       CM   HM3
       C2    O2
  [ impropers ]
       C2    O2    O1    C1

[ AMOP ]
; C4H7O3, alpha-methoxy-propionic acid, og
  [ atoms ]
       C1    CG311 -0.0200   1
       C2    CG2O3  0.6200   1
       H1     HGA1  0.0900   1
       OM    OG301 -0.3400   1
       CM    CG331 -0.1000   1
      HM1     HGA3  0.0900   1
      HM2     HGA3  0.0900   1
      HM3     HGA3  0.0900   1
       O1    OG2D2 -0.7600   1
       O2    OG2D2 -0.7600   1
       C0    CG331 -0.2700   2
      H01     HGA3  0.0900   2
      H02     HGA3  0.0900   2
      H03     HGA3  0.0900   2
  [ bonds ]
       C1    H1
       C1    OM
       C1    C0
       C1    C2
       C2    O1
       C0   H01
       C0   H02
       C0   H03
       OM    CM
       CM   HM1
       CM   HM2
       CM   HM3
       C2    O2
  [ impropers ]
       C2    O2    O1    C1

[ AMPU ]
; C7H9N4, 7-deazapurin-7-yl-methyl ammonium, yxu
  [ atoms ]
       N9   NG2R51 -0.3700   1
       H9     HGP1  0.3400   1
       C8   CG2R51  0.0100   1
       H8    HGR52  0.1100   1
       C7   CG2R51 -0.1000   1
       C5   CG2RC0 -0.1100   1
       C6   CG2R61  0.2400   1
       H6    HGR62  0.1000   1
       N1   NG2R62 -0.6000   1
       C2   CG2R64  0.5700   1
       H2    HGR62  0.1100   1
       N3   NG2R62 -0.5700   1
       C4   CG2RC0  0.2700   1
      C10    CG324  0.2100   2
      H11     HGA2  0.0500   2
      H12     HGA2  0.0500   2
      N11    NG3P3 -0.3000   2
     H111     HGP2  0.3300   2
     H112     HGP2  0.3300   2
     H113     HGP2  0.3300   2
  [ bonds ]
      H12   C10
       H6    C6
      C10   H11
      C10   N11
      C10    C7
     H111   N11
     H112   N11
       C6    N1
       C6    C5
       N1    C2
      N11  H113
       C7    C5
       C7    C8
       C5    C4
       C2    H2
       C2    N3
       C4    N3
       C4    N9
       C8    H8
       C8    N9
       N9    H9

[ ANTR ]
; C14H10, Anthracene, kevo and erh
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61  0.0000   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61  0.0000   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61 -0.1150   1
      H10    HGR61  0.1150   1
      C11   CG2R61 -0.1150   1
      H11    HGR61  0.1150   1
      C12   CG2R61  0.0000   1
      C13   CG2R61 -0.1150   1
      H13    HGR61  0.1150   1
      C14   CG2R61  0.0000   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
      C13   C14
      C14    C1
       C5   C14
       C7   C12
       C1    H1
       C2    H2
       C3    H3
       C4    H4
       C6    H6
       C8    H8
       C9    H9
      C10   H10
      C11   H11
      C13   H13

[ AOBT ]
; C8H12N2O2S, acyclic model compound for OBTZ, xxwy
  [ atoms ]
       S1    SG3O2  0.5600   1
       N2    NG311 -0.6000   1
       H2     HGP1  0.3700   1
      O11    OG2P1 -0.4300   1
      O12    OG2P1 -0.4300   1
       C3    CG321  0.2100   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       N4    NG311 -0.5600   1
       H4   HGPAM1  0.3700   1
       C5   CG2R61  0.0500   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61 -0.1150   1
      H10    HGR61  0.1150   1
       CS    CG331  0.0100   1
      HS1     HGA3  0.0900   1
      HS2     HGA3  0.0900   1
      HS3     HGA3  0.0900   1
  [ bonds ]
       S1    N2
       N2    C3
       C3    N4
       N4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   H10
       C5   C10
       S1   O11
       S1   O12
       N2    H2
       C3   H31
       C3   H32
       N4    H4
       C6    H6
       C7    H7
       C8    H8
       C9    H9
       S1    CS
       CS   HS1
       CS   HS2
       CS   HS3

[ APNH ]
; C7H12N2O2, acetyl-prolineamide (aka AP2, APAM), R. Dunbrack
  [ atoms ]
        N    NG2S0 -0.2900   0
       CA   CG3C51  0.0200   0
       CB   CG3C52 -0.1800   0
       CG   CG3C52 -0.1800   0
       CD   CG3C52  0.0000   0
       CY    CG2O1  0.5100   0
       OY    OG2D1 -0.5100   0
        C    CG2O1  0.5100   0
       HA     HGA1  0.0900   0
      HB1     HGA2  0.0900   0
      HB2     HGA2  0.0900   0
      HG1     HGA2  0.0900   0
      HG2     HGA2  0.0900   0
      HD1     HGA2  0.0900   0
      HD2     HGA2  0.0900   0
      CAY    CG331 -0.2700   0
      HY1     HGA3  0.0900   0
      HY2     HGA3  0.0900   0
      HY3     HGA3  0.0900   0
        O    OG2D1 -0.5100   0
       NT    NG2S2 -0.6200   0
      HT1     HGP1  0.3100   0
      HT2     HGP1  0.3100   0
  [ bonds ]
       CY     N
      CAY   HY1
      CAY   HY2
      CAY   HY3
       CY   CAY
        N    CA
       CA    CB
       CB    CG
       CG    CD
       CD     N
       HA    CA
      HG1    CG
      HG2    CG
      HD1    CD
      HD2    CD
      HB1    CB
      HB2    CB
        C    CA
        C    NT
       NT   HT1
       NT   HT2
        C     O
       CY    OY
  [ impropers ]
       CY   CAY     N    OY
        C    CA    NT     O

[ AR3P ]
; C4H7O6P, arabinose sugar with phosphate on 3' (phosphate -2)
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
      C4'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C51  0.1400   2
     H22'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     H21'     HGP1  0.4200   2
      C3'   CG3C51 -0.0900   3
     H31'     HGA1  0.0900   3
      O3'    OG303 -0.4000   4
        P      PG2  1.1000   4
      O1P    OG2P1 -0.9000   4
      O2P    OG2P1 -0.9000   4
      O3P    OG2P1 -0.9000   4
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'   O2'
      C2'  H22'
      C3'  H31'
      C4'  H41'
      C4'  H42'
      O2'  H21'
      O3'     P
        P   O1P
        P   O2P
        P   O3P

[ ARAO ]
; C4H8O3, arabinose sugar, oh alpha on c3', oh beta on c2'
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C51  0.1400   2
     H22'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     H21'     HGP1  0.4200   2
      C3'   CG3C51  0.1400   3
     H31'     HGA1  0.0900   3
      O3'    OG311 -0.6500   3
     H32'     HGP1  0.4200   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'   O2'
      C2'  H22'
      C3'  H31'
      C4'  H41'
      C4'  H42'
      O2'  H21'
      O3'  H32'

[ ARIM ]
; C7H10N2O2, arabinose sugar with imidazole
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C3'   CG3C52 -0.1800   2
     H31'     HGA2  0.0900   2
     H32'     HGA2  0.0900   2
      C2'   CG3C51  0.1400   3
     H22'     HGA1  0.0900   3
      O2'    OG311 -0.6500   3
     H21'     HGP1  0.4200   3
       CG   CG2R51 -0.0500   4
       HG    HGR52  0.0900   4
      CD2   CG2R51  0.2200   4
      HD2    HGR52  0.1000   4
      ND1   NG2R51 -0.0400   4
      CE1   CG2R53  0.2500   4
      HE1    HGR52  0.1300   4
      NE2   NG2R50 -0.7000   4
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C1'   ND1
      C2'   O2'
      C1'  H12'
      C2'  H22'
      C3'  H31'
      C3'  H32'
      O2'  H21'
      C4'  H41'
      C4'  H42'
      ND1   CE1
      NE2   CD2
       CG   ND1
      CE1   HE1
      CD2   HD2
       CG    HG
       CG   CD2
      CE1   NE2

[ ARMO ]
; C5H10O3, ribose, thfch3ohoh, with the c2' hydroxyl in the beta configuration
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C2'   CG3C51  0.1400   2
     H22'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     H21'     HGP1  0.4200   2
      C3'   CG3C51  0.1400   3
     H31'     HGA1  0.0900   3
      O3'    OG311 -0.6500   3
     H32'     HGP1  0.4200   3
      C5'    CG331 -0.2700   4
     H51'     HGA3  0.0900   4
     H52'     HGA3  0.0900   4
     H53'     HGA3  0.0900   4
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C1'  H11'
      C1'  H12'
      C2'   O2'
      C2'  H22'
      O2'  H21'
      C3'   O3'
      O3'  H32'
      C3'  H31'
      C4'   C5'
      C5'  H51'
      C5'  H52'
      C5'  H53'
      C4'  H42'

[ ASBB ]
; 1-[(2-aminoethyl)sulfanyl]butan-1-one
  [ atoms ]
       N9    NG321 -0.8750   1
      C10    CG321  0.1010   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
      C13    CG321 -0.0630   1
      H14     HGA2  0.0900   1
      S15    SG311 -0.2300   1
      C16    CG2O2  0.6970   1
      C17    CG321 -0.2210   1
      H18     HGA2  0.0900   1
      C19    CG321 -0.1810   1
      H20     HGA2  0.0900   1
      H21     HGA2  0.0900   1
      C22    CG331 -0.2720   1
      H23     HGA3  0.0900   1
      O34    OG2D1 -0.5800   1
      H66     HGA3  0.0900   1
     H221     HGA3  0.0900   1
      H67     HGA2  0.0900   1
      H68     HGA2  0.0900   1
      H69   HGPAM2  0.3170   1
      H91   HGPAM2  0.3170   1
  [ bonds ]
       N9   C10
       N9   H69
       N9   H91
      C10   H11
      C10   H12
      C10   C13
      C13   H14
      C13   S15
      C13   H68
      S15   C16
      C16   C17
      C16   O34
      C17   H18
      C17   C19
      C17   H67
      C19   H20
      C19   H21
      C19   C22
      C22   H23
      C22   H66
      C22  H221
  [ impropers ]
      C16   C17   O34   S15

[ ATBZ ]
; C8H7O3, phenoxyacetate, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1150   4
       H4    HGR61  0.1150   4
       C6   CG2R61 -0.1150   5
       H6    HGR61  0.1150   5
       C5   CG2R61  0.2000   6
       O7    OG301 -0.4200   6
       C7    CG321  0.0400   6
      H71     HGA2  0.0900   6
      H72     HGA2  0.0900   6
       C8    CG2O3  0.5200   7
      O81    OG2D2 -0.7600   7
      O82    OG2D2 -0.7600   7
  [ bonds ]
      O82    C8
      O81    C8
       C8    C7
      H72    C7
       C7    O7
       C7   H71
       O7    C5
       H4    C4
       C5    C4
       C5    C6
       H6    C6
       C4    C3
       C6    C1
       C3    H3
       C3    C2
       C1    C2
       C1    H1
       C2    H2
  [ impropers ]
       C8   O82   O81    C7

[ ATGM ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
      CC3    CG321  0.0800  25
     HC3A     HGA2  0.0900  25
     HC3B     HGA2  0.0900  25
       CG    CG2O2  0.9000  25
      OG1    OG2D1 -0.6300  25
      OG2    OG302 -0.4900  25
       CT    CG301 -0.0400  25
      CB1    CG331 -0.2700  25
     HB11     HGA3  0.0900  25
     HB12     HGA3  0.0900  25
     HB13     HGA3  0.0900  25
      CB2    CG331 -0.2700  25
     HB21     HGA3  0.0900  25
     HB22     HGA3  0.0900  25
     HB23     HGA3  0.0900  25
      CB3    CG331 -0.2700  25
     HB31     HGA3  0.0900  25
     HB32     HGA3  0.0900  25
     HB33     HGA3  0.0900  25
       CM    CG331 -0.3100  25
      HM1     HGA3  0.0900  25
      HM2     HGA3  0.0900  25
      HM3     HGA3  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG   OG1
       CG   OG2
      OA2    CT
       CT   CB1
      CB1  HB11
      CB1  HB12
      CB1  HB13
       CT   CB2
      CB2  HB21
      CB2  HB22
      CB2  HB23
       CT   CB3
      CB3  HB31
      CB3  HB32
      CB3  HB33
      OG2    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3   OG1   OG2

[ AZDO ]
; C3H5NO, beta-lactam, 2-azetidinone, lsk & kevo
  [ atoms ]
       N1   NG2R43 -0.5400   1
       H1     HGP1  0.3600   1
       C2   CG2R53  0.2900   2
       O2    OG2D1 -0.4700   2
       C3   CG3C41 -0.0100   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4   CG3C41  0.0100   4
      H41     HGA2  0.0900   4
      H42     HGA2  0.0900   4
  [ bonds ]
       N1    H1
       C2    O2
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       N1    C2
       C2    C3
       C3    C4
       C4    N1
  [ impropers ]
       C2    C3    N1    O2

[ AZUL ]
; C10H8, azulene, kevo
  [ atoms ]
       C1   CG2R51 -0.3000   1
       H1    HGR51  0.2000   1
       C2   CG2R51 -0.1700   1
       H2    HGR51  0.2000   1
       C3   CG2R51 -0.3000   1
       H3    HGR51  0.2000   1
       C4   CG2RC7  0.0700   1
       C5   CG2R71 -0.2400   1
       H5    HGR71  0.2300   1
       C6   CG2R71 -0.1500   1
       H6    HGR71  0.1800   1
       C7   CG2R71 -0.2200   1
       H7    HGR71  0.2100   1
       C8   CG2R71 -0.1500   1
       H8    HGR71  0.1800   1
       C9   CG2R71 -0.2400   1
       H9    HGR71  0.2300   1
      C10   CG2RC7  0.0700   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10    C1
       C4   C10
       C1    H1
       C2    H2
       C3    H3
       C5    H5
       C6    H6
       C7    H7
       C8    H8
       C9    H9

[ B12A ]
; C12H15N6O4S1, 2-methylthio-N6-threonyl carbamoyladenosine, STA yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.3700   1
       H8    HGR52  0.1000   1
       N7   NG2R50 -0.8400   1
       C5   CG2RC0  0.2800   1
       C6   CG2R64  0.4300   1
       N1   NG2R62 -0.5800   1
       C2   CG2R64  0.6300   1
       N3   NG2R62 -0.7600   1
       C4   CG2RC0  0.4800   1
       S2    SG311 -0.2800   1
      C2M    CG331 -0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       N6    NG2S1 -0.4300   1
       H6     HGP1  0.3200   1
      C10    CG2O6  0.6000   1
      O10    OG2D1 -0.5000   1
      N11    NG2S1 -0.4800   1
      H11     HGP1  0.3100   1
      C12    CG311  0.0900   1
      H12     HGA1  0.0900   1
      C13    CG2O3  0.5200   2
      ODA    OG2D2 -0.7600   2
      ODB    OG2D2 -0.7600   2
      C14    CG311  0.1400   3
      H14     HGA1  0.0900   3
      O14    OG311 -0.6500   3
     H14O     HGP1  0.4200   3
      C15    CG331 -0.2700   3
     H151     HGA3  0.0900   3
     H152     HGA3  0.0900   3
     H153     HGA3  0.0900   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6    H6
       N6   C10
       N1    C2
       C2    N3
       C2    S2
       N3    C4
       S2   C2M
      C2M   H21
      C2M   H22
      C2M   H23
      C10   O10
      C10   N11
      N11   C12
      N11   H11
      C12   C14
      C12   C13
      C12   H12
      C13   ODA
      C13   ODB
      C14   O14
      C14   C15
      C14   H14
      O14  H14O
      C15  H151
      C15  H152
      C15  H153
       CM    N9
  [ impropers ]
      C10    N6   N11   O10
      C13   ODB   ODA   C12
       C6    C5    N1    N6

[ B13P ]
; C10H15N3O4, 1-methyl-3-(3-amino-3-carboxypropyl)pseudouracil, yxu
  [ atoms ]
       C5   CG2R62 -0.2000   1
       C4   CG2R63  0.7400   1
       O4    OG2D4 -0.5200   1
       N3   NG2R61 -0.4400   1
       C2   CG2R63  0.8600   1
       O2    OG2D4 -0.5400   1
       N1   NG2R61 -0.3300   1
       C6   CG2R62  0.0300   1
       H6    HGR62  0.1800   1
      C1M    CG331 -0.1500   1
     H1M1     HGA3  0.0900   1
     H1M2     HGA3  0.0900   1
     H1M3     HGA3  0.0900   1
      C10    CG321 -0.0800   1
     H101     HGA2  0.0900   1
     H102     HGA2  0.0900   1
      C11    CG321 -0.1800   2
     H111     HGA2  0.0900   2
     H112     HGA2  0.0900   2
      C12    CG314  0.1700   3
      H12     HGA1  0.1100   3
      N14    NG3P3 -0.3400   3
     H141     HGP2  0.3000   3
     H142     HGP2  0.3000   3
     H143     HGP2  0.3000   3
      C13    CG2O3  0.3200   3
      O30    OG2D2 -0.5800   3
      O31    OG2D2 -0.5800   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       C5    C4
       C5    C6
       C4    O4
       C4    N3
       N3    C2
       N3   C10
       C2    O2
       C2    N1
       N1    C6
       N1   C1M
       C6    H6
      C1M  H1M1
      C1M  H1M2
      C1M  H1M3
      C10  H101
      C10  H102
      C10   C11
      C11  H111
      C11  H112
      C11   C12
      C12   H12
      C12   N14
      C12   C13
      N14  H141
      N14  H142
      N14  H143
      C13   O30
      C13   O31
       CM    C5
  [ impropers ]
       C4    C5    N3    O4
       C2    N3    N1    O2
      C13   O31   O30   C12

[ B1MA ]
; C7H10N5, protonated 1-methyladenosine yxu
  [ atoms ]
       N9   NG2R51 -0.0000   1
       C8   CG2R53  0.4500   1
       H8    HGR52  0.1200   1
       N7   NG2R50 -0.7400   1
       C5   CG2RC0  0.1400   1
       C6   CG2R64  0.5400   1
       N6    NG2P1 -0.7000   1
      H61     HGP2  0.4000   1
      H62     HGP2  0.4000   1
       N1    NG2P1 -0.2400   1
       C2   CG2R64  0.2300   1
       H2    HGR62  0.2200   1
       N3   NG2R62 -0.5800   1
       C4   CG2RC0  0.5600   1
      CM1    CG334 -0.0700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    H8
       C8    N7
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   H61
       N6   H62
       N1    C2
       N1   CM1
       C2    H2
       C2    N3
       N3    C4
      CM1   H11
      CM1   H12
      CM1   H13
       CM    N9
  [ impropers ]
       C6    N1    N6    C5
       N6   H62   H61    C6

[ B1MG ]
; C7H9N5O1, 1-methylguanine yxu
  [ atoms ]
       N9   NG2R51  0.0500   1
       C8   CG2R53  0.2500   1
       H8    HGR52  0.1300   1
       N7   NG2R50 -0.6200   1
       C5   CG2RC0 -0.0100   1
       C6   CG2R63  0.6200   1
       O6    OG2D4 -0.5000   1
       N1   NG2R61 -0.2100   1
       C2   CG2R64  0.7300   1
       N2    NG2S3 -0.6400   1
      H21     HGP4  0.3200   1
      H22     HGP4  0.3200   1
       N3   NG2R62 -0.7700   1
       C4   CG2RC0  0.2900   1
      CM1    CG331 -0.2300   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1   CM1
       C2    N2
       C2    N3
       N2   H21
       N2   H22
       N3    C4
      CM1   H11
      CM1   H12
      CM1   H13
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2
       N2   H22   H21    C2

[ B1MI ]
; C7H8N4O1, 1-methylinosine, yxu
  [ atoms ]
       N9   NG2R51  0.0000   1
       C8   CG2R53  0.3600   1
       H8    HGR52  0.1000   1
       N7   NG2R50 -0.7000   1
       C5   CG2RC0  0.0800   1
       C6   CG2R63  0.6600   1
       O6    OG2D4 -0.5300   1
       N1   NG2R61 -0.3600   1
       C2   CG2R64  0.6800   1
       H2    HGR62  0.0500   1
       N3   NG2R62 -0.8100   1
       C4   CG2RC0  0.3400   1
      C1M    CG331 -0.1400   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1   C1M
       C2    N3
       C2    H2
       N3    C4
      C1M   H11
      C1M   H12
      C1M   H13
       CM    N9
  [ impropers ]
       C6    C5    N1    O6

[ B1MP ]
; C6H8N2O2, 1-methylpseudouracil, yxu
  [ atoms ]
       C5   CG2R62 -0.1900   1
       C4   CG2R63  0.4800   1
       O4    OG2D4 -0.4600   1
       N3   NG2R61 -0.4900   1
       H3     HGP1  0.3500   1
       C2   CG2R63  0.5200   1
       O2    OG2D4 -0.4700   1
       N1   NG2R61 -0.2700   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1600   1
       C1    CG331 -0.0700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       C5    C4
       C5    C6
       C4    O4
       C4    N3
       N3    C2
       N3    H3
       C2    O2
       C2    N1
       N1    C6
       N1    C1
       C6    H6
       C1   H11
       C1   H12
       C1   H13
       CM    C5
  [ impropers ]
       C4    C5    N3    O4
       C2    N3    N1    O2

[ B1PC ]
; C5H7N3O1,  1H-pseudoisocytositidine, yxu
  [ atoms ]
       N1   NG2R61 -0.3600   1
       H1     HGP1  0.3000   1
       C2   CG2R64  0.6400   1
       N2    NG2S3 -0.6600   1
      H21     HGP4  0.3100   1
      H22     HGP4  0.3100   1
       N3   NG2R62 -0.7700   1
       C4   CG2R63  0.5300   1
       O4    OG2D4 -0.4700   1
       C5   CG2R62 -0.1300   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1300   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    H1
       N1    C6
       C2    N3
       C2    N2
       N2   H21
       N2   H22
       N3    C4
       C4    O4
       C4    C5
       C5    C6
       C6    H6
       CM    C5
  [ impropers ]
       C2    N1    N3    N2
       N2   H22   H21    C2
       C4    C5    N3    O4

[ B26A ]
; C13H17N6O4S1, 2-methylthio-N6-hydroxynorvalyl carbamoyladenosine   yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.3700   1
       H8    HGR52  0.1000   1
       N7   NG2R50 -0.8400   1
       C5   CG2RC0  0.2800   1
       C6   CG2R64  0.4300   1
       N1   NG2R62 -0.5800   1
       C2   CG2R64  0.6300   1
       N3   NG2R62 -0.7600   1
       C4   CG2RC0  0.4800   1
       S2    SG311 -0.2800   1
      C2M    CG331 -0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       N6    NG2S1 -0.4300   1
       H6     HGP1  0.3200   1
      C10    CG2O6  0.6000   1
      O10    OG2D1 -0.5000   1
      N11    NG2S1 -0.4800   1
      H11     HGP1  0.3100   1
      C12    CG311  0.0900   1
      H12     HGA1  0.0900   1
      C13    CG2O3  0.5200   2
      ODA    OG2D2 -0.7600   2
      ODB    OG2D2 -0.7600   2
      C14    CG311  0.1400   3
      H14     HGA1  0.0900   3
      O14    OG311 -0.6500   3
     H14O     HGP1  0.4200   3
      C15    CG321 -0.1800   3
     H151     HGA2  0.0900   3
     H152     HGA2  0.0900   3
      C16    CG331 -0.2700   3
     H161     HGA3  0.0900   3
     H162     HGA3  0.0900   3
     H163     HGA3  0.0900   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   C10
       N6    H6
       N1    C2
       C2    N3
       C2    S2
       N3    C4
      C10   N11
      C10   O10
      N11   C12
      N11   H11
      C12   C14
      C12   C13
      C12   H12
      C14   C15
      C14   O14
      C14   H14
      C15   C16
      C15  H151
      C15  H152
      C16  H161
      C16  H162
      C16  H163
      C13   ODA
      C13   ODB
      O14  H14O
       S2   C2M
      C2M   H21
      C2M   H22
      C2M   H23
       CM    N9
  [ impropers ]
      C10    N6   N11   O10
      C13   ODB   ODA   C12
       C6    C5    N1    N6

[ B27G ]
; C8H12N5O1, N2,7-dimethylguanine, yxu
  [ atoms ]
       N9   NG2R52 -0.1100   1
       C8   CG2R53  0.4100   1
       H8    HGR53  0.1500   1
       N7   NG2R52 -0.4000   1
       C5   CG2RC0  0.1300   1
       C6   CG2R63  0.5900   1
       O6    OG2D4 -0.4600   1
       N1   NG2R61 -0.2800   1
       H1     HGP1  0.2500   1
       C2   CG2R64  0.7300   1
       N3   NG2R62 -0.5700   1
       C4   CG2RC0  0.1400   1
       C7    CG334  0.1500   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       N2    NG311 -0.5200   2
       H2   HGPAM1  0.3700   2
      C10    CG331 -0.1200   2
      H11     HGA3  0.0900   2
      H12     HGA3  0.0900   2
      H13     HGA3  0.0900   2
       CM    CG334 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       N7    C7
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1    H1
       C2    N2
       C2    N3
       N2    H2
       N2   C10
       N3    C4
      C10   H11
      C10   H12
      C10   H13
       C7   H71
       C7   H72
       C7   H73
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2

[ B2FO ]
; C4H4O2, 5H-furan-2-one, ctsai
  [ atoms ]
       O1   OG3C51 -0.3100   1
       C2   CG2R53  0.2900   1
       C3   CG2R51 -0.1400   1
       H3    HGR51  0.2200   1
       C4   CG2R51 -0.2200   1
       H4    HGR51  0.2200   1
       C5   CG3C52  0.1900   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       O6    OG2D1 -0.4300   1
  [ bonds ]
       O1    C2
       O1    C5
       C2    C3
       C2    O6
       C3    C4
       C3    H3
       C4    C5
       C4    H4
       C5   H51
       C5   H52
  [ impropers ]
       C2    C3    O6    O1

[ B2MA ]
; C7H9N5, 2-methyladenosine  yxu
  [ atoms ]
       N9   NG2R51  0.0400   1
       C8   CG2R53  0.4300   1
       H8    HGR52  0.0600   1
       N7   NG2R50 -0.8400   1
       C5   CG2RC0  0.2900   1
       C6   CG2R64  0.5700   1
       N6    NG2S3 -0.7600   1
      H61     HGP4  0.3600   1
      H62     HGP4  0.3600   1
       N1   NG2R62 -0.7800   1
       C2   CG2R64  0.3800   1
       N3   NG2R62 -0.8300   1
       C4   CG2RC0  0.5400   1
      CM2    CG331 -0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   H61
       N6   H62
       N1    C2
       C2    N3
       C2   CM2
       N3    C4
      CM2   H21
      CM2   H22
      CM2   H23
       CM    N9
  [ impropers ]
       N6   H61   H62    C6
       C6    C5    N1    N6

[ B2MG ]
; C7H9N5O1, N2-methylguanine yxu
  [ atoms ]
       N9   NG2R51 -0.0200   1
       C8   CG2R53  0.2700   1
       H8    HGR52  0.1400   1
       N7   NG2R50 -0.6200   1
       C5   CG2RC0  0.0300   1
       C6   CG2R63  0.5200   1
       O6    OG2D4 -0.5000   1
       N1   NG2R61 -0.4300   1
       H1     HGP1  0.3200   1
       C4   CG2RC0  0.2900   1
       C2   CG2R64  0.6800   2
       N2    NG311 -0.4700   2
       H2   HGPAM1  0.3200   2
       N3   NG2R62 -0.7700   2
      CM2    CG331 -0.0300   2
      H21     HGA3  0.0900   2
      H22     HGA3  0.0900   2
      H23     HGA3  0.0900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1    H1
       C2    N2
       C2    N3
       N2    H2
       N2   CM2
       N3    C4
      CM2   H21
      CM2   H22
      CM2   H23
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2

[ B2SC ]
; C5H7N3S1, 2-thiocytosine, yxu
  [ atoms ]
       N1   NG2R61 -0.2100   1
       C2   CG2R63  0.3100   1
       S2    SG2D1 -0.1800   1
       N3   NG2R62 -0.7700   1
       C4   CG2R64  0.4800   1
       N4    NG2S3 -0.6900   1
      H41     HGP4  0.3600   1
      H42     HGP4  0.3600   1
       C5   CG2R61 -0.1300   1
       H5    HGR62  0.1400   1
       C6   CG2R61  0.1100   1
       H6    HGR62  0.2200   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       N3    C4
       C4    C5
       C4    N4
       N4   H41
       N4   H42
       C5    H5
       C5    C6
       C6    H6
       CM    N1
  [ impropers ]
       C2    N1    N3    S2
       C4    C5    N3    N4
       N4   H41   H42    C4

[ B2SU ]
; C5H6N2O1S1, 2-thiouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2600   1
       C2   CG2R63  0.3100   1
       S2    SG2D1 -0.2200   1
       N3   NG2R61 -0.5600   1
       H3     HGP1  0.4000   1
       C4   CG2R63  0.4100   1
       O4    OG2D4 -0.4300   1
       C5   CG2R62 -0.2500   1
       H5    HGR62  0.2000   1
       C6   CG2R62  0.2000   1
       H6    HGR62  0.2000   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    H5
       C6    H6
       CM    N1
  [ impropers ]
       C2    N1    N3    S2
       C4    C5    N3    O4

[ B3AU ]
; C9H13N3O4, 3-(3-amino-3-carboxypropyl)uracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2100   1
       C2   CG2R63  0.5200   1
       O2    OG2D4 -0.4400   1
       N3   NG2R61 -0.3200   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4800   1
       C5   CG2R62 -0.2200   1
       H5    HGR62  0.0900   1
       C6   CG2R62  0.3100   1
       H6    HGR62  0.1100   1
      C10    CG321 -0.0400   1
     H101     HGA2  0.0900   1
     H102     HGA2  0.0900   1
      C11    CG321 -0.1800   2
     H111     HGA2  0.0900   2
     H112     HGA2  0.0900   2
      C12    CG314  0.1700   3
      H12     HGA1  0.1100   3
      N14    NG3P3 -0.3400   3
     H141     HGP2  0.3000   3
     H142     HGP2  0.3000   3
     H143     HGP2  0.3000   3
      C13    CG2O3  0.3200   3
      O30    OG2D2 -0.5800   3
      O31    OG2D2 -0.5800   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3   C10
       C4    O4
       C4    C5
       C5    C6
       C5    H5
       C6    H6
      C10   C11
      C10  H101
      C10  H102
      C11   C12
      C11  H111
      C11  H112
      C12   H12
      C12   N14
      C12   C13
      N14  H141
      N14  H142
      N14  H143
      C13   O30
      C13   O31
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4
      C13   O30   O31   C12

[ B3MC ]
; C6H10N3O1, protonated N3-methylcytosine  yxu
  [ atoms ]
       N1   NG2R61 -0.1100   1
       C2   CG2R63  0.5500   1
       O2    OG2D4 -0.3300   1
       N3    NG2P1 -0.3500   1
       C4   CG2R64  0.6800   1
       N4    NG2P1 -0.7600   1
      H41     HGP2  0.3900   1
      H42     HGP2  0.3900   1
       C5   CG2R62 -0.1800   1
       H5    HGR62  0.0900   1
       C6   CG2R62  0.1600   1
       H6    HGR62  0.2000   1
      CN3    CG334  0.0000   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3   CN3
      CN3   H31
      CN3   H32
      CN3   H33
       C4    N4
       C4    C5
       N4   H41
       N4   H42
       C5    C6
       C5    H5
       C6    H6
       CM    N1
  [ impropers ]
       C2    N3    N1    O2
       C4    N3    N4    C5
       N4   H41   H42    C4

[ B3MP ]
; C6H8N2O2, 3-methylpseudouracil, yxu
  [ atoms ]
       C5   CG2R62 -0.2000   1
       C4   CG2R63  0.6300   1
       O4    OG2D4 -0.4700   1
       N3   NG2R61 -0.4000   1
       C2   CG2R63  0.5300   1
       O2    OG2D4 -0.4700   1
       N1   NG2R61 -0.3200   1
       H1     HGP1  0.3100   1
       C6   CG2R62  0.0300   1
       H6    HGR62  0.1900   1
       C3    CG331 -0.1000   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       C5    C4
       C5    C6
       C4    O4
       C4    N3
       N3    C2
       N3    C3
       C2    O2
       C2    N1
       N1    C6
       N1    H1
       C6    H6
       C3   H31
       C3   H32
       C3   H33
       CM    C5
  [ impropers ]
       C4    C5    N3    O4
       C2    N3    N1    O2

[ B3MU ]
; C6H8N2O2, 3-methyluracil, UR3, yxu
  [ atoms ]
       N1   NG2R61 -0.2000   1
       C2   CG2R63  0.5200   1
       O2    OG2D4 -0.4400   1
       N3   NG2R61 -0.3200   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4800   1
       C5   CG2R62 -0.2200   1
       H5    HGR62  0.0900   1
       C6   CG2R62  0.3100   1
       H6    HGR62  0.1100   1
      C3U    CG331 -0.1400   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3   C3U
       C4    O4
       C4    C5
       C5    C6
       C5    H5
       C6    H6
      C3U   H31
      C3U   H32
      C3U   H33
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ B3PC ]
; C5H7N3O1,  3H-pseudoisocytositidine, yxu
  [ atoms ]
       N1   NG2R62 -0.7800   1
       C2   CG2R64  0.6300   1
       N2    NG2S3 -0.5600   1
      H21     HGP4  0.3100   1
      H22     HGP4  0.3100   1
       N3   NG2R61 -0.5100   1
       H3     HGP1  0.3500   1
       C4   CG2R63  0.4600   1
       O4    OG2D4 -0.4800   1
       C5   CG2R62 -0.1600   1
       C6   CG2R62  0.2800   1
       H6    HGR62  0.1500   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    N2
       C2    N3
       N2   H21
       N2   H22
       N3    H3
       N3    C4
       C4    O4
       C4    C5
       C5    C6
       C6    H6
       CM    C5
  [ impropers ]
       C2    N3    N1    N2
       N2   H22   H21    C2
       C4    C5    N3    O4

[ B4AC ]
; C7H9N3O2, N4-acetylcytosine    ! adjusted, yxu
  [ atoms ]
       N1   NG2R61 -0.1100   1
       C2   CG2R63  0.5200   1
       O2    OG2D4 -0.5400   1
       N3   NG2R62 -0.7900   1
       C4   CG2R64  0.6500   1
       N4    NG2S1 -0.6300   1
       H4     HGP1  0.3700   1
       C5   CG2R62 -0.0800   1
       H5    HGR62  0.1200   1
       C6   CG2R62  0.1400   1
       H6    HGR62  0.2000   1
       C7    CG2O1  0.5900   1
       O7    OG2D1 -0.5000   1
       C8    CG331 -0.2100   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       C4    C5
       C4    N4
       N4    H4
       N4    C7
       C7    C8
       C7    O7
       C8   H81
       C8   H82
       C8   H83
       C5    C6
       C5    H5
       C6    H6
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    N4
       C7    C8    N4    O7

[ B4MC ]
; C6H9N3O1, N4-methylcytosine yxu
  [ atoms ]
       N1   NG2R61 -0.1200   1
       C2   CG2R63  0.5200   1
       O2    OG2D4 -0.4900   1
       N3   NG2R62 -0.6700   1
       C4   CG2R64  0.6400   1
       N4    NG311 -0.5200   1
       H4   HGPAM1  0.3200   1
       C5   CG2R62 -0.0500   1
       H5    HGR62  0.0200   1
       C6   CG2R62  0.0600   1
       H6    HGR62  0.1600   1
      CM4    CG331 -0.1400   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       C4    C5
       C4    N4
       N4    H4
       N4   CM4
      CM4   H41
      CM4   H42
      CM4   H43
       C5    H5
       C5    C6
       C6    H6
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    N4

[ B4SU ]
; C5H6N2O1S1, 4-thiouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2000   1
       C2   CG2R63  0.4400   1
       O2    OG2D4 -0.3900   1
       N3   NG2R61 -0.6400   1
       H3     HGP1  0.4200   1
       C4   CG2R63  0.3300   1
       S4    SG2D1 -0.2500   1
       C5   CG2R62 -0.2000   1
       H5    HGR62  0.1300   1
       C6   CG2R62  0.1500   1
       H6    HGR62  0.2100   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    S4
       C4    C5
       C5    C6
       C5    H5
       C6    H6
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    S4

[ B52U ]
; C6H8N2O1S1, 5-methyl-2-thiouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2600   1
       C2   CG2R63  0.2900   1
       S2    SG2D1 -0.2200   1
       N3   NG2R61 -0.5600   1
       H3     HGP1  0.4000   1
       C4   CG2R63  0.3900   1
       O4    OG2D4 -0.4100   1
       C5   CG2R62 -0.1300   1
       C6   CG2R62  0.1800   1
       H6    HGR62  0.2200   1
      C5M    CG331 -0.1700   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5   C5M
       C6    H6
      C5M   H51
      C5M   H52
      C5M   H53
       CM    N1
  [ impropers ]
       C2    N1    N3    S2
       C4    C5    N3    O4

[ B5AU ]
; C7H12N3O2, 5-methylaminomethyluracil, yxu
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C2   CG2R63  0.5100   1
       O2    OG2D4 -0.4100   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4500   1
       C5   CG2R62 -0.0500   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1700   1
        C    CG324  0.2000   2
      HC1     HGA2  0.0900   2
      HC2     HGA2  0.0900   2
        N    NG3P2 -0.5200   2
      HN1     HGP2  0.3800   2
      HN2     HGP2  0.3800   2
       CA    CG334  0.1100   2
      HA1     HGA3  0.0900   2
      HA2     HGA3  0.0900   2
      HA3     HGA3  0.0900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5     C
       C6    H6
        C     N
        C   HC1
        C   HC2
        N    CA
        N   HN2
        N   HN1
       CA   HA1
       CA   HA2
       CA   HA3
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ B5CU ]
; C7H7N2O4, 5-carboxymethyluracil, yxu
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C2   CG2R63  0.5100   1
       O2    OG2D4 -0.4100   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4500   1
       C5   CG2R62 -0.0500   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1700   1
       C7    CG321 -0.1800   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       C8    CG2O3  0.5200   3
      O81    OG2D2 -0.7600   3
      O82    OG2D2 -0.7600   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7   H71
       C7   H72
       C7    C8
       C8   O81
       C8   O82
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4
       C8   O82   O81    C7

[ B5DU ]
; C8H11N3O4, 5-carboxymethylaminomethyluracil, yxu
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C2   CG2R63  0.5100   1
       O2    OG2D4 -0.4100   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4500   1
       C5   CG2R62 -0.0500   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1700   1
       C7    CG324  0.0400   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       N8    NG3P2 -0.3400   2
      H81     HGP2  0.3400   2
      H82     HGP2  0.3400   2
       C9    CG324 -0.0100   2
      H91     HGA2  0.0900   2
      H92     HGA2  0.0900   2
      C10    CG2O3  0.5900   2
      O11    OG2D2 -0.6600   2
      O12    OG2D2 -0.6600   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7   H71
       C7   H72
       C7    N8
       N8   H82
       N8    C9
       N8   H81
       C9   H91
       C9   H92
       C9   C10
      C10   O11
      C10   O12
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4
      C10   O11   O12    C9

[ B5FC ]
; C6H7N3O2, 5-formylcytosine, yxu
  [ atoms ]
       N1   NG2R61 -0.0800   1
       C2   CG2R63  0.6200   1
       O2    OG2D4 -0.4700   1
       N3   NG2R62 -0.8300   1
       C4   CG2R64  0.6100   1
       N4    NG2S3 -0.7500   1
      H41     HGP4  0.3700   1
      H42     HGP4  0.3700   1
       C5   CG2R62  0.0400   1
       C6   CG2R62  0.1500   1
       H6    HGR62  0.1700   1
       C7    CG2O4  0.1700   1
       H7    HGR52  0.0800   1
       O7    OG2D1 -0.4500   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       C4    C5
       C4    N4
       N4   H41
       N4   H42
       C5    C7
       C5    C6
       C6    H6
       C7    H7
       C7    O7
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    N4
       N4   H41   H42    C4
       C7    C5    O7    H7

[ B5HU ]
; C5H6N2O3, 5-hydroxyuracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2500   1
       C2   CG2R63  0.5200   1
       O2    OG2D4 -0.4300   1
       N3   NG2R61 -0.4800   1
       H3     HGP1  0.3000   1
       C4   CG2R63  0.5500   1
       O4    OG2D4 -0.4600   1
       C5   CG2R62  0.1400   1
       O5    OG311 -0.6000   1
      HO5     HGP1  0.3900   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1500   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    O5
       O5   HO5
       C6    H6
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ B5MC ]
; C6H9N3O1, 5-Methylcytosine yxu
  [ atoms ]
       N1   NG2R61 -0.1200   1
       C2   CG2R63  0.5000   1
       O2    OG2D4 -0.4500   1
       N3   NG2R62 -0.7900   1
       C4   CG2R64  0.6200   1
       N4    NG2S3 -0.6500   1
      H41     HGP4  0.3200   1
      H42     HGP4  0.3200   1
       C5   CG2R62  0.0400   1
       C6   CG2R62  0.0200   1
       H6    HGR62  0.1900   1
      CM5    CG331 -0.2100   1
      H51     HGA3  0.0700   1
      H52     HGA3  0.0700   1
      H53     HGA3  0.0700   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       C4    C5
       C4    N4
       N4   H41
       N4   H42
       C5    C6
       C5   CM5
      CM5   H51
      CM5   H52
      CM5   H53
       C6    H6
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    N4
       N4   H41   H42    C4

[ B5TU ]
; C8H13N3O5S1, 5-taurinomethyluracil (aka 5-{[(2-sulfoethyl)amino]methyl}uridine), yxu
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C2   CG2R63  0.5100   1
       O2    OG2D4 -0.4100   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4500   1
       C5   CG2R62 -0.0500   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1700   1
       C7    CG324  0.1400   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       N8    NG3P2 -0.3000   2
      H81     HGP2  0.3300   2
      H82     HGP2  0.3300   2
       C9    CG324  0.1400   2
      H91     HGA2  0.0900   2
      H92     HGA2  0.0900   2
      C10    CG321 -0.2600   3
     H101     HGA2  0.0900   3
     H102     HGA2  0.0900   3
      S11    SG3O1  0.7300   3
      O11    OG2P1 -0.5500   3
      O12    OG2P1 -0.5500   3
      O13    OG2P1 -0.5500   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7   H71
       C7   H72
       C7    N8
       C9   C10
       C9   H91
       C9   H92
       C9    N8
      C10  H101
      C10  H102
      C10   S11
       N8   H81
       N8   H82
      S11   O11
      S11   O12
      S11   O13
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ B66A ]
; C12H15N6O4, N6-methyl-N6-threonylcarbamoyladenosine, AET   yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.3900   1
       H8    HGR52  0.0900   1
       N7   NG2R50 -0.8100   1
       C5   CG2RC0  0.3500   1
       C6   CG2R64  0.6000   1
       N1   NG2R62 -0.6800   1
       C2   CG2R64  0.3900   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.8200   1
       C4   CG2RC0  0.5700   1
       N6    NG2S0 -0.4900   1
      CM6    CG331 -0.0800   1
      H61     HGA3  0.0900   1
      H62     HGA3  0.0900   1
      H63     HGA3  0.0900   1
      C10    CG2O6  0.4900   1
      O10    OG2D1 -0.4800   1
      N11    NG2S1 -0.4400   1
      H11     HGP1  0.3000   1
      C12    CG311  0.1300   1
      H12     HGA1  0.0900   1
      C13    CG2O3  0.5200   2
      ODA    OG2D2 -0.7600   2
      ODB    OG2D2 -0.7600   2
      C14    CG311  0.1400   3
      H14     HGA1  0.0900   3
      O14    OG311 -0.6500   3
     H14O     HGP1  0.4200   3
      C15    CG331 -0.2700   3
     H151     HGA3  0.0900   3
     H152     HGA3  0.0900   3
     H153     HGA3  0.0900   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   C10
       N6   CM6
       N1    C2
       C2    N3
       C2    H2
       N3    C4
      C10   O10
      C10   N11
      N11   C12
      N11   H11
      C12   C13
      C12   C14
      C12   H12
      C13   ODA
      C13   ODB
      C14   O14
      C14   C15
      C14   H14
      O14  H14O
      C15  H151
      C15  H152
      C15  H153
      CM6   H61
      CM6   H62
      CM6   H63
       CM    N9
  [ impropers ]
      C10    N6   N11   O10
      C13   ODB   ODA   C12
       C6    C5    N1    N6

[ B6AA ]
; C8H9N5O1, N6-acetyladenosine, yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.3900   1
       H8    HGR52  0.0900   1
       N7   NG2R50 -0.8100   1
       C5   CG2RC0  0.3500   1
       C6   CG2R64  0.7000   1
       N6    NG2S1 -0.6800   1
       H6     HGP1  0.3200   1
       N1   NG2R62 -0.6800   1
       C2   CG2R64  0.3900   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.8200   1
       C4   CG2RC0  0.5800   1
      C10    CG2O1  0.4700   1
      O10    OG2D1 -0.4400   1
      C11    CG331 -0.2600   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   C10
       N6    H6
       N1    C2
       C2    N3
       C2    H2
       N3    C4
      C10   C11
      C10   O10
      C11   H11
      C11   H12
      C11   H13
       CM    N9
  [ impropers ]
      C10   C11    N6   O10
       C6    C5    N1    N6

[ B6GA ]
; C9H9N6O3, N6-glycinylcarbamoyladenosine  yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.3900   1
       H8    HGR52  0.0900   1
       N7   NG2R50 -0.8100   1
       C5   CG2RC0  0.3500   1
       C6   CG2R64  0.6600   1
       N6    NG2S1 -0.6800   1
       H6     HGP1  0.3200   1
       N1   NG2R62 -0.6800   1
       C2   CG2R64  0.3900   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.8200   1
       C4   CG2RC0  0.5700   1
      C10    CG2O6  0.6000   1
      O10    OG2D1 -0.5000   1
      N11    NG2S1 -0.4800   1
      H11     HGP1  0.2900   1
      C12    CG321  0.0000   1
     H121     HGA2  0.0900   1
     H122     HGA2  0.0900   1
      C13    CG2O3  0.5200   2
      ODA    OG2D2 -0.7600   2
      ODB    OG2D2 -0.7600   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   C10
       N6    H6
       N1    C2
       C2    N3
       C2    H2
       N3    C4
      C10   N11
      C10   O10
      N11   C12
      N11   H11
      C12   C13
      C12  H121
      C12  H122
      C13   ODA
      C13   ODB
       CM    N9
  [ impropers ]
      C10    N6   N11   O10
      C13   ODB   ODA   C12
       C6    C5    N1    N6

[ B6IA ]
; C11H15N5, N6-isopentenyladenosine  yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.4300   1
       H8    HGR52  0.0800   1
       N7   NG2R50 -0.8500   1
       C5   CG2RC0  0.3200   1
       C6   CG2R64  0.4500   1
       N6    NG311 -0.4500   1
       H6   HGPAM1  0.3300   1
       N1   NG2R62 -0.7800   1
       C2   CG2R64  0.4900   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.8600   1
       C4   CG2RC0  0.5200   1
      C12    CG321  0.0100   1
     H121     HGA2  0.0900   1
     H122     HGA2  0.0900   1
      C13    CG2D1 -0.1500   2
      H13     HGA4  0.1500   2
      C14    CG2D1  0.0000   3
      C15    CG331 -0.2700   3
     H151     HGA3  0.0900   3
     H152     HGA3  0.0900   3
     H153     HGA3  0.0900   3
      C16    CG331 -0.2700   4
     H161     HGA3  0.0900   4
     H162     HGA3  0.0900   4
     H163     HGA3  0.0900   4
       CM    CG331 -0.2700   5
      HM1     HGA3  0.0900   5
      HM2     HGA3  0.0900   5
      HM3     HGA3  0.0900   5
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   C12
       N6    H6
       N1    C2
       C2    N3
       C2    H2
       N3    C4
      C12   C13
      C12  H121
      C12  H122
      C13   C14
      C13   H13
      C14   C15
      C14   C16
      C15  H151
      C15  H152
      C15  H153
      C16  H161
      C16  H162
      C16  H163
       CM    N9
  [ impropers ]
       C6    C5    N1    N6

[ B6MA ]
; C7H9N5, N6-methyladenosine
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.4300   1
       H8    HGR52  0.0800   1
       N7   NG2R50 -0.8500   1
       C5   CG2RC0  0.3200   1
       C6   CG2R64  0.4500   1
       N6    NG311 -0.4500   1
       H6   HGPAM1  0.3300   1
       N1   NG2R62 -0.7800   1
       C2   CG2R64  0.4900   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.8600   1
       C4   CG2RC0  0.5200   1
      CM6    CG331 -0.0800   1
      H61     HGA3  0.0900   1
      H62     HGA3  0.0900   1
      H63     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   CM6
       N6    H6
       N1    C2
       C2    N3
       C2    H2
       N3    C4
      CM6   H61
      CM6   H62
      CM6   H63
       CM    N9
  [ impropers ]
       C6    C5    N1    N6

[ B70U ]
; C8H10N2O3S1, 5-methoxycarbonylmethyl-2-thiouracil, SMU, yxu
  [ atoms ]
       N1   NG2R61 -0.2600   1
       C2   CG2R63  0.2900   1
       S2    SG2D1 -0.2200   1
       N3   NG2R61 -0.5600   1
       H3     HGP1  0.4000   1
       C4   CG2R63  0.3900   1
       O4    OG2D4 -0.4100   1
       C5   CG2R62 -0.0300   1
       C6   CG2R62  0.1800   1
       H6    HGR62  0.2200   1
      C5M    CG321 -0.2200   2
      H51     HGA2  0.0900   2
      H52     HGA2  0.0900   2
       C8    CG2O2  0.9000   2
       O9    OG302 -0.4900   2
       O8    OG2D1 -0.6300   2
       C9    CG331 -0.0100   2
      H91     HGA3  0.0900   2
      H92     HGA3  0.0900   2
      H93     HGA3  0.0900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5   C5M
       C6    H6
      C5M    C8
      C5M   H51
      C5M   H52
       C8    O8
       C8    O9
       O9    C9
       C9   H91
       C9   H92
       C9   H93
       CM    N1
  [ impropers ]
       C2    N1    N3    S2
       C4    C5    N3    O4
       C8   C5M    O8    O9

[ B7MG ]
; C7H10N5O1, 7-methylguanine yxu
  [ atoms ]
       N9   NG2R52 -0.0600   1
       C8   CG2R53  0.3800   1
       H8    HGR53  0.1500   1
       N7   NG2R52 -0.3400   1
       C5   CG2RC0  0.0400   1
       C6   CG2R63  0.5700   1
       O6    OG2D4 -0.4400   1
       N1   NG2R61 -0.2900   1
       H1     HGP1  0.2700   1
       C2   CG2R64  0.6300   1
       N2    NG2S3 -0.6700   1
      H21     HGP4  0.3500   1
      H22     HGP4  0.3500   1
       N3   NG2R62 -0.5700   1
       C4   CG2RC0  0.2700   1
      CM7    CG334  0.0900   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       CM    CG334 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       N7   CM7
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1    H1
       C2    N2
       C2    N3
       N2   H21
       N2   H22
       N3    C4
      CM7   H71
      CM7   H72
      CM7   H73
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2
       N2   H22   H21    C2

[ B8MA ]
; C7H9N5, 8-methyladenosine, yxu
  [ atoms ]
       N9   NG2R51 -0.0500   1
       C8   CG2R53  0.4000   1
       N7   NG2R50 -0.7100   1
       C5   CG2RC0  0.2800   1
       C6   CG2R64  0.4600   1
       N6    NG2S3 -0.7700   1
      H61     HGP4  0.3800   1
      H62     HGP4  0.3800   1
       N1   NG2R62 -0.7400   1
       C2   CG2R64  0.5000   1
       H2    HGR62  0.1300   1
       N3   NG2R62 -0.7500   1
       C4   CG2RC0  0.4300   1
      C8M    CG331 -0.2100   2
      H81     HGA3  0.0900   2
      H82     HGA3  0.0900   2
      H83     HGA3  0.0900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8   C8M
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   H61
       N6   H62
       N1    C2
       C2    N3
       C2    H2
       N3    C4
      C8M   H81
      C8M   H82
      C8M   H83
       CM    N9
  [ impropers ]
       N6   H61   H62    C6
       C6    C5    N1    N6

[ BAB1 ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5500  28
       OG    OG2D1 -0.5500  28
       NT    NG2S2 -0.6200  28
      HT1     HGP1  0.3200  28
      HT2     HGP1  0.3000  28
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   HT2
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NT    OG

[ BAB2 ]
; C29H47N2O6,, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5500  28
       OG    OG2D1 -0.5500  28
       NT    NG2S2 -0.6200  28
      HT1     HGP1  0.3200  28
      HT2     HGP1  0.3000  28
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   HT2
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NT    OG

[ BALD ]
; C7H6O, Benzaldehyde
  [ atoms ]
       HA    HGR52  0.0800   1
        C    CG2O4  0.2400   1
        O    OG2D1 -0.4100   1
       CG   CG2R61  0.0900   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CE1   CG2R61 -0.1150   3
      HE1    HGR61  0.1150   3
       CZ   CG2R61 -0.1150   4
       HZ    HGR61  0.1150   4
      CD2   CG2R61 -0.1150   5
      HD2    HGR61  0.1150   5
      CE2   CG2R61 -0.1150   6
      HE2    HGR61  0.1150   6
  [ bonds ]
       HA     C
        C    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD2   HD2
      CD1   CE1
      CD2   CE2
      CE1   HE1
      CE2   HE2
      CE1    CZ
      CE2    CZ
       CZ    HZ
        C     O
  [ impropers ]
        C    CG     O    HA

[ BAM1 ]
; C13H24, Bile Acid Model cmpd 1, cacha (to estimate dihedral rotational surface energy)
  [ atoms ]
      C12    CG321 -0.1800   1
     H12A     HGA2  0.0900   1
     H12B     HGA2  0.0900   1
      C11    CG321 -0.1800   2
     H11A     HGA2  0.0900   2
     H11B     HGA2  0.0900   2
       C9    CG321 -0.1800   3
      H9A     HGA2  0.0900   3
      H9B     HGA2  0.0900   3
       C8    CG321 -0.1800   4
      H8A     HGA2  0.0900   4
      H8B     HGA2  0.0900   4
      C14   CG3RC1 -0.0900   5
      H14     HGA1  0.0900   5
      C13   CG3RC1  0.0000   6
      C15   CG3C52 -0.1800   7
     H15A     HGA2  0.0900   7
     H15B     HGA2  0.0900   7
      C16   CG3C52 -0.1800   8
     H16A     HGA2  0.0900   8
     H16B     HGA2  0.0900   8
      C17   CG3C51 -0.0900   9
      H17     HGA1  0.0900   9
      C18    CG331 -0.2700  10
     H18A     HGA3  0.0900  10
     H18B     HGA3  0.0900  10
     H18C     HGA3  0.0900  10
      C20    CG311 -0.0900  11
      H20     HGA1  0.0900  11
      C21    CG331 -0.2700  12
     H21A     HGA3  0.0900  12
     H21B     HGA3  0.0900  12
     H21C     HGA3  0.0900  12
      C22    CG331 -0.2700  13
     H22A     HGA3  0.0900  13
     H22B     HGA3  0.0900  13
     H22C     HGA3  0.0900  13
  [ bonds ]
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
       C9   H9A
       C9   H9B
       C9    C8
       C8   H8A
       C8   H8B
       C8   C14
      C14   H14
      C14   C13
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C13   C12
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22  H22C

[ BAMI ]
; C7H9N2, benzamidinium cation, sz & pram
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
      H10    HGR61  0.1150   1
      C11   CG2R61  0.1900   2
      C12    CG2N2  0.7300   2
      N13    NG2P1 -0.6000   2
      H14     HGP2  0.3200   2
      H15     HGP2  0.3200   2
      N16    NG2P1 -0.6000   2
      H17     HGP2  0.3200   2
      H18     HGP2  0.3200   2
  [ bonds ]
       C1    H2
       C1    C3
       C3    H4
       C3    C5
       C5    H6
       C1    C7
       C7    H8
       C7    C9
       C9   H10
      C11    C5
      C11   C12
      C11    C9
      C12   N13
      N13   H14
      N13   H15
      C12   N16
      N16   H17
      N16   H18
  [ impropers ]
      C12   N16   N13   C11

[ BBCU ]
; C7H9N3O3, 5-carbamoylmethyluracil, yxu
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C2   CG2R63  0.5100   1
       O2    OG2D4 -0.4100   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4500   1
       C5   CG2R62 -0.0500   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1700   1
       C7    CG321 -0.1800   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       C8    CG2O1  0.5500   2
       O8    OG2D1 -0.5500   2
       N8    NG2S2 -0.6200   2
      H81     HGP1  0.3000   2
      H82     HGP1  0.3200   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7   H71
       C7   H72
       C7    C8
       C8    N8
       C8    O8
       N8   H81
       N8   H82
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4
       C8    C7    N8    O8

[ BBEN ]
; C10H14, butylbenzene, kevo for gsk/ibm
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61 -0.1150   1
       HZ    HGR61  0.1150   1
       C1    CG321 -0.1800   2
      H11     HGA2  0.0900   2
      H12     HGA2  0.0900   2
       C2    CG321 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3    CG321 -0.1800   2
      H31     HGA2  0.0900   2
      H32     HGA2  0.0900   2
       C4    CG331 -0.2700   2
      H41     HGA3  0.0900   2
      H42     HGA3  0.0900   2
      H43     HGA3  0.0900   2
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    C1
       C1    C2
       C2    C3
       C3    C4
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    HZ
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C4   H43

[ BBUG ]
; C14H18N6O4, undermodified hydroxywybutosine, yxu
  [ atoms ]
       N9   NG2R51  0.0200   1
       C8   CG2R53  0.3800   1
       H8    HGR52  0.0800   1
       N7   NG2R50 -0.6800   1
       C5   CG2RC0  0.0100   1
       C6   CG2R63  0.6900   1
       O6    OG2D4 -0.5100   1
       N1   NG2RC0 -0.1000   1
       C2   CG2RC0  0.4500   1
       N2   NG2R50 -0.6900   1
       N3   NG2R61 -0.3400   1
       C4   CG2RC0  0.3000   1
      C12   CG2R51 -0.2600   1
      C11   CG2R51  0.4100   1
       C3    CG331 -0.0400   2
      H31     HGA3  0.0900   2
      H32     HGA3  0.0900   2
      H33     HGA3  0.0900   2
      C10    CG331 -0.3000   3
     H101     HGA3  0.0900   3
     H102     HGA3  0.0900   3
     H103     HGA3  0.0900   3
      C13    CG321 -0.1400   4
     H131     HGA2  0.0900   4
     H132     HGA2  0.0900   4
      C14    CG311  0.1400   5
      H14     HGA1  0.0900   5
      O14    OG311 -0.6500   5
     H14O     HGP1  0.4200   5
      C15    CG314  0.1700   6
      H15     HGA1  0.1100   6
      N16    NG3P3 -0.3400   6
     H161     HGP2  0.3000   6
     H162     HGP2  0.3000   6
     H163     HGP2  0.3000   6
      C17    CG2O3  0.3200   6
      O18    OG2D2 -0.5800   6
      O17    OG2D2 -0.5800   6
       CM    CG331 -0.2700   7
      HM1     HGA3  0.0900   7
      HM2     HGA3  0.0900   7
      HM3     HGA3  0.0900   7
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    H8
       C8    N7
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1   C12
       C2    N2
       C2    N3
       N2   C11
       N3    C4
       N3    C3
      C12   C11
      C12   C13
      C11   C10
       C3   H31
       C3   H32
       C3   H33
      C10  H101
      C10  H102
      C10  H103
      C13  H131
      C13  H132
      C13   C14
      C14   H14
      C14   O14
      C14   C15
      O14  H14O
      C15   H15
      C15   C17
      C15   N16
      C17   O18
      C17   O17
      N16  H161
      N16  H162
      N16  H163
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
      C17   O17   O18   C15

[ BCA ]
; C14H8O4, biphenyl analog, peml., acid analog
  [ atoms ]
      CG1   CG2R67  0.0000   1
      CG2   CG2R67  0.0000   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
      CD3   CG2R61 -0.1150   6
      HD3    HGR61  0.1150   6
      CD4   CG2R61 -0.1150   7
      HD4    HGR61  0.1150   7
      CE3   CG2R61 -0.1150   8
      HE3    HGR61  0.1150   8
      CE4   CG2R61 -0.1150   9
      HE4    HGR61  0.1150   9
      CZ1   CG2R61 -0.1000  10
       C1    CG2O3  0.6200  10
      O1A    OG2D2 -0.7600  10
      O1B    OG2D2 -0.7600  10
      CZ2   CG2R61 -0.1000  11
       C2    CG2O3  0.6200  11
      O2A    OG2D2 -0.7600  11
      O2B    OG2D2 -0.7600  11
  [ bonds ]
      CD1   CG1
      CG1   CD2
      CG1   CG2
      CD2   CE2
      CE2   CZ1
      CZ1   CE1
      CE1   CD1
      CG2   CD3
      CD3   CE3
      CE3   CZ2
      CZ2   CE4
      CE4   CD4
      CD4   CG2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD3   HD3
      CD4   HD4
      CE3   HE3
      CE4   HE4
      CZ1    C1
       C1   O1A
       C1   O1B
      CZ2    C2
       C2   O2A
       C2   O2B
  [ impropers ]
       C1   O1B   O1A   CZ1
       C2   O2B   O2A   CZ2

[ BCMU ]
; C8H10N2O5, 5-(carboxyhydroxymethyl)uracil methyl ester, yxu
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C2   CG2R63  0.5100   1
       O2    OG2D4 -0.4100   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4500   1
       C5   CG2R62 -0.0500   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1700   1
       C7    CG311  0.1400   2
       H7     HGA1  0.0900   2
       O7    OG311 -0.6500   2
      H7O     HGP1  0.4200   2
       C8    CG2O2  0.8600   3
       O8    OG2D1 -0.6300   3
       O9    OG302 -0.4900   3
      C10    CG331 -0.0100   3
     H101     HGA3  0.0900   3
     H102     HGA3  0.0900   3
     H103     HGA3  0.0900   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7    H7
       C7    C8
       C7    O7
       C8    O8
       C8    O9
       O7   H7O
       O9   C10
      C10  H101
      C10  H102
      C10  H103
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4
       C8    C7    O8    O9

[ BCYU ]
; C7H7N3O2, 5-cyanomethyl-uracil, yxu
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C2   CG2R63  0.5100   1
       O2    OG2D4 -0.4100   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4500   1
       C5   CG2R62 -0.0500   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1700   1
       C7    CG321 -0.0800   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       C8    CG1N1  0.3600   2
       N9    NG1T1 -0.4600   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7    C8
       C7   H71
       C7   H72
       C8    N9
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ BDAG ]
; C8H12N5O1, 7-aminomethyl-7-deazaguanine, PQ1   yxu
  [ atoms ]
       N9   NG2R51  0.0400   1
       C8   CG2R51  0.0600   1
       H8    HGR52  0.0800   1
       C7   CG2R51 -0.1400   1
       C5   CG2RC0 -0.0600   1
       C6   CG2R63  0.4200   1
       O6    OG2D4 -0.5200   1
       N1   NG2R61 -0.3800   1
       H1     HGP1  0.3000   1
       C2   CG2R64  0.6500   1
       N2    NG2S3 -0.6000   1
      H21     HGP4  0.3000   1
      H22     HGP4  0.3000   1
       N3   NG2R62 -0.7700   1
       C4   CG2RC0  0.3200   1
      C10    CG324  0.2100   2
     H101     HGA2  0.0500   2
     H102     HGA2  0.0500   2
      N11    NG3P3 -0.3000   2
     H111     HGP2  0.3300   2
     H112     HGP2  0.3300   2
     H113     HGP2  0.3300   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    C7
       C8    H8
       C7    C5
       C7   C10
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1    H1
       C2    N2
       C2    N3
       N2   H21
       N2   H22
       N3    C4
      C10   N11
      C10  H101
      C10  H102
      N11  H111
      N11  H112
      N11  H113
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2
       N2   H22   H21    C2

[ BDCG ]
; C8H7N5O1, 7-cyano-7-deazaguanine, yxu
  [ atoms ]
       N9   NG2R51  0.1800   1
       C8   CG2R51 -0.0900   1
       H8    HGR52  0.1900   1
       C7   CG2R51 -0.1000   1
       C5   CG2RC0 -0.1100   1
       C6   CG2R63  0.5700   1
       O6    OG2D4 -0.5100   1
       N1   NG2R61 -0.3500   1
       H1     HGP1  0.2600   1
       C2   CG2R64  0.7700   1
       N2    NG2S3 -0.6000   1
      H21     HGP4  0.2900   1
      H22     HGP4  0.2900   1
       N3   NG2R62 -0.7300   1
       C4   CG2RC0  0.1400   1
      C10    CG1N1  0.2400   1
      N10    NG1T1 -0.4400   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    C7
       C8    H8
       C7    C5
       C7   C10
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1    H1
       C2    N2
       C2    N3
       N2   H21
       N2   H22
       N3    C4
      C10   N10
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2
       N2   H22   H21    C2

[ BDFD ]
; C7H5F2O3P, Difluorobenzylphosphonate dianionic, chris
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.2400   4
      HE1    HGR61  0.2600   4
      CE2   CG2R61 -0.2400   4
      HE2    HGR61  0.2600   4
       CZ   CG2R61 -0.3600   4
       CF    CG312  0.2400   4
       F1     FGA2 -0.2800   4
       F2     FGA2 -0.2800   4
       P1      PG2  2.0000   4
       O2    OG2P1 -1.1200   4
       O3    OG2P1 -1.1200   4
       O4    OG2P1 -1.1200   4
  [ bonds ]
       CG   CD1
       CG   CD2
      CD1   CE1
      CD2   CE2
      CE1    CZ
      CE2    CZ
       CZ    CF
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CF    F1
       CF    F2
       CF    P1
       P1    O2
       P1    O3
       P1    O4

[ BDFP ]
; C7H6F2O3P, Difluorobenzylphosphonate
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.2100   4
      HE1    HGR61  0.2400   4
      CE2   CG2R61 -0.2100   4
      HE2    HGR61  0.2400   4
       CZ   CG2R61 -0.4000   4
       CF    CG312  0.2100   4
       F1     FGA2 -0.1700   4
       F2     FGA2 -0.1700   4
       P1      PG1  1.4300   4
       O2    OG311 -0.7200   4
       H2     HGP1  0.3600   4
       O3    OG2P1 -0.8000   4
       O4    OG2P1 -0.8000   4
  [ bonds ]
       CG   CD1
       CG   CD2
      CD1   CE1
      CD2   CE2
      CE1    CZ
      CE2    CZ
       CZ    CF
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CF    F1
       CF    F2
       CF    P1
       P1    O2
       P1    O3
       P1    O4
       O2    H2

[ BDWG ]
; C9H9N5O1, 4-demethylwyosine             12/19, yxu
  [ atoms ]
       N9   NG2R51  0.0200   1
       C8   CG2R53  0.3700   1
       H8    HGR52  0.0900   1
       N7   NG2R50 -0.6700   1
       C5   CG2RC0  0.0000   1
       C6   CG2R63  0.6900   1
       O6    OG2D4 -0.5000   1
       N1   NG2RC0 -0.1100   1
       C2   CG2RC0  0.4400   1
       N2   NG2R50 -0.7000   1
       N3   NG2R61 -0.4200   1
       H3     HGP1  0.3400   1
       C4   CG2RC0  0.2900   1
      C12   CG2R51 -0.4200   1
      H12    HGR52  0.2100   1
      C11   CG2R51  0.4000   1
      C10    CG331 -0.3000   2
     H101     HGA3  0.0900   2
     H102     HGA3  0.0900   2
     H103     HGA3  0.0900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1   C12
       C2    N2
       C2    N3
       N2   C11
       N3    C4
       N3    H3
      C10   C11
      C10  H101
      C10  H102
      C10  H103
      C11   C12
      C12   H12
       CM    N9
  [ impropers ]
       C6    C5    N1    O6

[ BENZ ]
; C6H6, benzene, adm jr.
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61 -0.1150   1
       HZ    HGR61  0.1150   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    HZ

[ BEON ]
; C4H6O, butenone (there can be only one), mcs & kevo
  [ atoms ]
       C1    CG331 -0.2300   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG2O5  0.3800   1
       O2    OG2D3 -0.4600   1
       C3   CG2DC1 -0.1100   1
       H3     HGA4  0.1500   1
       C4   CG2DC3 -0.4200   1
      H41     HGA5  0.2100   1
      H42     HGA5  0.2100   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2    O2
       C2    C3
       C3    H3
       C3    C4
       C4   H41
       C4   H42
  [ impropers ]
       C2    C3    C1    O2

[ BEPA ]
; C10H14N2, 1-(2-pyridinyl)amino-3-methyl butene, yxu
  [ atoms ]
       N1   NG2R60 -0.6000   1
       C2   CG2R61  0.1800   1
       H2    HGR62  0.1200   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1150   1
       H5    HGR61  0.1150   1
       C6   CG2R64  0.3200   1
       N6    NG311 -0.4500   1
       H6   HGPAM1  0.3200   1
      C10    CG321 -0.0700   1
     H101     HGA2  0.0900   1
     H102     HGA2  0.0900   1
      C11    CG2D1 -0.1500   2
      H11     HGA4  0.1500   2
      C12    CG2D1  0.0000   2
      C13    CG331 -0.2700   3
     H131     HGA3  0.0900   3
     H132     HGA3  0.0900   3
     H133     HGA3  0.0900   3
      C14    CG331 -0.2700   4
     H141     HGA3  0.0900   4
     H142     HGA3  0.0900   4
     H143     HGA3  0.0900   4
  [ bonds ]
      H11   C11
     H101   C10
     H133   C13
       H2    C2
      C11   C10
      C11   C12
       N1    C2
       N1    C6
       C2    C3
      C10    N6
      C10  H102
       N6    C6
       N6    H6
     H131   C13
       C6    C5
       C3    H3
       C3    C4
      C13   C12
      C13  H132
      C12   C14
       C5    C4
       C5    H5
       C4    H4
     H142   C14
      C14  H143
      C14  H141

[ BEQG ]
; C13H18N5O4, epoxyqueuosine, yxu
  [ atoms ]
       N9   NG2R51  0.0400   1
       C8   CG2R51  0.0600   1
       H8    HGR52  0.0800   1
       C7   CG2R51 -0.1400   1
       C5   CG2RC0 -0.0600   1
       C6   CG2R63  0.4200   1
       O6    OG2D4 -0.5200   1
       N1   NG2R61 -0.3800   1
       H1     HGP1  0.3000   1
       C2   CG2R64  0.6500   1
       N2    NG2S3 -0.6000   1
      H21     HGP4  0.3000   1
      H22     HGP4  0.3000   1
       N3   NG2R62 -0.7700   1
       C4   CG2RC0  0.3200   1
      C10    CG324  0.1700   2
     H101     HGA2  0.0900   2
     H102     HGA2  0.0900   2
      N11    NG3P2 -0.3600   2
     H111     HGP2  0.2900   2
     H112     HGP2  0.2900   2
      C12   CG3C53  0.3400   2
      H12     HGA1  0.0900   2
      C15   CG3RC1  0.1500   3
      H15     HGA1  0.0900   3
      O15   OG3C31 -0.2500   3
      C16   CG3RC1 -0.0800   3
      H16     HGA1  0.0900   3
      C13   CG3C51  0.1400   4
      H13     HGA1  0.0900   4
      O13    OG311 -0.6500   4
     H13O     HGP1  0.4200   4
      C14   CG3C51  0.1400   5
      H14     HGA1  0.0900   5
      O14    OG311 -0.6500   5
     H14O     HGP1  0.4200   5
       CM    CG331 -0.2700   6
      HM1     HGA3  0.0900   6
      HM2     HGA3  0.0900   6
      HM3     HGA3  0.0900   6
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    H8
       C8    C7
       C7    C5
       C7   C10
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    H1
       N1    C2
       C2    N2
       C2    N3
       N2   H21
       N2   H22
       N3    C4
      C10  H101
      C10  H102
      C10   N11
      N11  H111
      N11  H112
      N11   C12
      C12   H12
      C12   C13
      C12   C16
      C13   O13
      C13   H13
      C13   C14
      O13  H13O
      C14   O14
      C14   H14
      C14   C15
      O14  H14O
      O15   C15
      O15   C16
      C15   H15
      C15   C16
      C16   H16
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2
       N2   H22   H21    C2

[ BEYN ]
; C4H4, But-1-ene-3-yne pchat
  [ atoms ]
       C1    CG1T2 -0.4100   1
       H1   HGPAM1  0.2900   1
       C2    CG1T1  0.0310   1
       C3    CG2D1 -0.0660   1
       H3     HGA4  0.1500   1
       C4    CG2D2 -0.4150   1
      H41     HGA5  0.2100   1
      H42     HGA5  0.2100   1
  [ bonds ]
       H1    C1
       C1    C2
       C2    C3
       C3    C4
       C3    H3
       C4   H41
       C4   H42

[ BF6 ]
; C16H12O6, biphenyl analog, peml.
  [ atoms ]
      CG1   CG2R67  0.0000   1
      CG2   CG2R67  0.0000   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
      CZ1   CG2R61  0.0000   1
      CD3   CG2R61 -0.1150   1
      HD3    HGR61  0.1150   1
      CD4   CG2R61 -0.1150   1
      HD4    HGR61  0.1150   1
      CE3   CG2R61 -0.1150   1
      HE3    HGR61  0.1150   1
      CE4   CG2R61 -0.1150   1
      HE4    HGR61  0.1150   1
      CZ2   CG2R61  0.0000   1
       C1    CG2O5  0.3800   2
       O1    OG2D3 -0.4800   2
       C2    CG311  0.1700   2
       H2     HGA1  0.0900   2
      O2A    OG311 -0.6000   2
      H2A     HGP1  0.3200   2
      O2B    OG312 -0.8800   2
       C3    CG2O5  0.3800   3
       O3    OG2D3 -0.4800   3
       C4    CG311  0.1700   3
       H4     HGA1  0.0900   3
      O4A    OG311 -0.6000   3
      H4A     HGP1  0.3200   3
      O4B    OG312 -0.8800   3
  [ bonds ]
      CD1   CG1
      CG1   CD2
      CG1   CG2
      CD2   CE2
      CE2   CZ1
      CZ1   CE1
      CE1   CD1
      CG2   CD3
      CD3   CE3
      CE3   CZ2
      CZ2   CE4
      CE4   CD4
      CD4   CG2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD3   HD3
      CD4   HD4
      CE3   HE3
      CE4   HE4
      CZ1    C1
       C1    O1
       C1    C2
       C2    H2
       C2   O2A
      O2A   H2A
       C2   O2B
      CZ2    C3
       C3    O3
       C3    C4
       C4    H4
       C4   O4A
      O4A   H4A
       C4   O4B
  [ impropers ]
       C1   CZ1    C2    O1
       C3   CZ2    C4    O3

[ BF7 ]
; C16H8O6, biphenyl analog, peml.
  [ atoms ]
      CG1   CG2R67  0.0000   1
      CG2   CG2R67  0.0000   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
      CZ1   CG2R61  0.0000   6
      CD3   CG2R61 -0.1150   7
      HD3    HGR61  0.1150   7
      CD4   CG2R61 -0.1150   8
      HD4    HGR61  0.1150   8
      CE3   CG2R61 -0.1150   9
      HE3    HGR61  0.1150   9
      CE4   CG2R61 -0.1150  10
      HE4    HGR61  0.1150  10
      CZ2   CG2R61  0.0000  11
       C1    CG2O5  0.3800  12
       O1    OG2D3 -0.4800  12
       C2    CG2O3  0.6200  12
      O2A    OG2D2 -0.7600  12
      O2B    OG2D2 -0.7600  12
       C3    CG2O5  0.3800  13
       O3    OG2D3 -0.4800  13
       C4    CG2O3  0.6200  13
      O4A    OG2D2 -0.7600  13
      O4B    OG2D2 -0.7600  13
  [ bonds ]
      CD1   CG1
      CG1   CD2
      CG1   CG2
      CD2   CE2
      CE2   CZ1
      CZ1   CE1
      CE1   CD1
      CG2   CD3
      CD3   CE3
      CE3   CZ2
      CZ2   CE4
      CE4   CD4
      CD4   CG2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD3   HD3
      CD4   HD4
      CE3   HE3
      CE4   HE4
      CZ1    C1
      CZ2    C3
       C1    O1
       C1    C2
       C2   O2A
       C2   O2B
       C3    O3
       C3    C4
       C4   O4A
       C4   O4B
  [ impropers ]
       C1    C2   CZ1    O1
       C2   O2B   O2A    C1
       C3    C4   CZ2    O3
       C4   O4B   O4A    C3

[ BFL ]
; C12H10, biphenyl, peml.
  [ atoms ]
      CG1   CG2R67  0.0000   1
      CG2   CG2R67  0.0000   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
      CZ1   CG2R61 -0.1150   1
      HZ1    HGR61  0.1150   1
      CD3   CG2R61 -0.1150   1
      HD3    HGR61  0.1150   1
      CD4   CG2R61 -0.1150   1
      HD4    HGR61  0.1150   1
      CE3   CG2R61 -0.1150   1
      HE3    HGR61  0.1150   1
      CE4   CG2R61 -0.1150   1
      HE4    HGR61  0.1150   1
      CZ2   CG2R61 -0.1150   1
      HZ2    HGR61  0.1150   1
  [ bonds ]
      CD1   CG1
      CG1   CD2
      CG1   CG2
      CD2   CE2
      CE2   CZ1
      CZ1   CE1
      CE1   CD1
      CG2   CD3
      CD3   CE3
      CE3   CZ2
      CZ2   CE4
      CE4   CD4
      CD4   CG2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD3   HD3
      CD4   HD4
      CE3   HE3
      CE4   HE4
      CZ1   HZ1
      CZ2   HZ2

[ BGAU ]
; C17H28N3O1S1, geranylated 5-methylaminomethyl-2-thiouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2500   1
       C2   CG2R64  0.4100   1
       S2    SG311 -0.1400   1
       N3   NG2R62 -0.5600   1
       C4   CG2R63  0.5300   1
       O4    OG2D4 -0.5300   1
       C5   CG2R62 -0.0400   1
       C6   CG2R62  0.2400   1
       H6    HGR62  0.1400   1
      C20    CG321  0.0200   1
     H201     HGA2  0.0900   1
     H202     HGA2  0.0900   1
       C7    CG324  0.2000   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       N8    NG3P2 -0.5200   2
      H81     HGP2  0.3800   2
      H82     HGP2  0.3800   2
       C9    CG334  0.1100   2
      H91     HGA3  0.0900   2
      H92     HGA3  0.0900   2
      H93     HGA3  0.0900   2
      C21    CG2D1 -0.1500   3
      H21     HGA4  0.1500   3
      C22    CG2D1 -0.0000   3
      C23    CG331 -0.2700   4
     H231     HGA3  0.0900   4
     H232     HGA3  0.0900   4
     H233     HGA3  0.0900   4
      C24    CG321 -0.1800   5
     H241     HGA2  0.0900   5
     H242     HGA2  0.0900   5
      C25    CG321 -0.1800   6
     H251     HGA2  0.0900   6
     H252     HGA2  0.0900   6
      C26    CG2D1 -0.1500   7
      H26     HGA4  0.1500   7
      C27    CG2D1 -0.0000   7
      C28    CG331 -0.2700   8
     H281     HGA3  0.0900   8
     H282     HGA3  0.0900   8
     H283     HGA3  0.0900   8
      C29    CG331 -0.2700   9
     H291     HGA3  0.0900   9
     H292     HGA3  0.0900   9
     H293     HGA3  0.0900   9
       CM    CG331 -0.2700  10
      HM1     HGA3  0.0900  10
      HM2     HGA3  0.0900  10
      HM3     HGA3  0.0900  10
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       S2   C20
       N3    C4
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7   H71
       C7   H72
       C7    N8
       N8   H81
       N8   H82
       N8    C9
       C9   H91
       C9   H92
       C9   H93
      C20  H201
      C20  H202
      C20   C21
      C21   H21
      C21   C22
      C22   C23
      C22   C24
      C23  H231
      C23  H232
      C23  H233
      C24  H241
      C24  H242
      C24   C25
      C25  H251
      C25  H252
      C25   C26
      C26   H26
      C26   C27
      C27   C28
      C27   C29
      C28  H281
      C28  H282
      C28  H283
      C29  H291
      C29  H292
      C29  H293
       CM    N1
  [ impropers ]
       C4    C5    N3    O4

[ BGCU ]
; C18H27N3O3S1, geranylated 5-carboxymethylaminomethyl-2-thiouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2500   1
       C2   CG2R64  0.4100   1
       S2    SG311 -0.1400   1
       N3   NG2R62 -0.5600   1
       C4   CG2R63  0.5300   1
       O4    OG2D4 -0.5300   1
       C5   CG2R62 -0.0400   1
       C6   CG2R62  0.2400   1
       H6    HGR62  0.1400   1
      C20    CG321  0.0200   1
     H201     HGA2  0.0900   1
     H202     HGA2  0.0900   1
       C7    CG324  0.0400   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       N8    NG3P2 -0.3400   2
      H81     HGP2  0.3400   2
      H82     HGP2  0.3400   2
       C9    CG324 -0.0100   2
      H91     HGA2  0.0900   2
      H92     HGA2  0.0900   2
      C10    CG2O3  0.5900   2
      O11    OG2D2 -0.6600   2
      O12    OG2D2 -0.6600   2
      C21    CG2D1 -0.1500   3
      H21     HGA4  0.1500   3
      C22    CG2D1 -0.0000   3
      C23    CG331 -0.2700   4
     H231     HGA3  0.0900   4
     H232     HGA3  0.0900   4
     H233     HGA3  0.0900   4
      C24    CG321 -0.1800   5
     H241     HGA2  0.0900   5
     H242     HGA2  0.0900   5
      C25    CG321 -0.1800   6
     H251     HGA2  0.0900   6
     H252     HGA2  0.0900   6
      C26    CG2D1 -0.1500   7
      H26     HGA4  0.1500   7
      C27    CG2D1 -0.0000   7
      C28    CG331 -0.2700   8
     H281     HGA3  0.0900   8
     H282     HGA3  0.0900   8
     H283     HGA3  0.0900   8
      C29    CG331 -0.2700   9
     H291     HGA3  0.0900   9
     H292     HGA3  0.0900   9
     H293     HGA3  0.0900   9
       CM    CG331 -0.2700  10
      HM1     HGA3  0.0900  10
      HM2     HGA3  0.0900  10
      HM3     HGA3  0.0900  10
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       S2   C20
       N3    C4
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7   H71
       C7   H72
       C7    N8
       N8   H81
       N8   H82
       N8    C9
       C9   H91
       C9   H92
       C9   C10
      C10   O11
      C10   O12
      C20  H201
      C20  H202
      C20   C21
      C21   H21
      C21   C22
      C22   C23
      C22   C24
      C23  H231
      C23  H232
      C23  H233
      C24  H241
      C24  H242
      C24   C25
      C25  H251
      C25  H252
      C25   C26
      C26   H26
      C26   C27
      C27   C28
      C27   C29
      C28  H281
      C28  H282
      C28  H283
      C29  H291
      C29  H292
      C29  H293
       CM    N1
  [ impropers ]
       C4    C5    N3    O4
      C10   O11   O12    C9

[ BH2U ]
; C5H8N2O2, Dihydrouracil, DHU, D, yxu
  [ atoms ]
       N1    NG2S0 -0.1900   1
       C2    CG2O6  0.3200   1
       O2    OG2D1 -0.4200   1
       N3    NG2S1 -0.4000   1
       H3     HGP1  0.3200   1
       C4    CG2O1  0.5500   1
       O4    OG2D1 -0.4900   1
       C5    CG321 -0.1400   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C6    CG321  0.0900   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ BHCU ]
; C7H7N2O5, 5-(carboxyhydroxymethyl)uracil, yxu
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C2   CG2R63  0.5100   1
       O2    OG2D4 -0.4100   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4500   1
       C5   CG2R62 -0.0500   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1700   1
       C7    CG311  0.1400   2
       H7     HGA1  0.0900   2
       O7    OG311 -0.6500   2
      H7O     HGP1  0.4200   2
       C8    CG2O3  0.5200   3
      O81    OG2D2 -0.7600   3
      O82    OG2D2 -0.7600   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7    H7
       C7    O7
       C7    C8
       O7   H7O
       C8   O81
       C8   O82
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4
       C8   O82   O81    C7

[ BHIA ]
; C11H15N5O1, N6-(cis-hydroxyisopentenyl)adenosine, yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.4300   1
       H8    HGR52  0.0800   1
       N7   NG2R50 -0.8500   1
       C5   CG2RC0  0.3200   1
       C6   CG2R64  0.4500   1
       N6    NG311 -0.4500   1
       H6   HGPAM1  0.3300   1
       N1   NG2R62 -0.7800   1
       C2   CG2R64  0.4900   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.8600   1
       C4   CG2RC0  0.5200   1
      C12    CG321  0.0100   1
     H121     HGA2  0.0900   1
     H122     HGA2  0.0900   1
      C13    CG2D1 -0.1500   2
      H13     HGA4  0.1500   2
      C14    CG2D1  0.0000   3
      C15    CG331 -0.2700   3
     H151     HGA3  0.0900   3
     H152     HGA3  0.0900   3
     H153     HGA3  0.0900   3
      C16    CG321  0.0500   4
     H161     HGA2  0.0900   4
     H162     HGA2  0.0900   4
      O16    OG311 -0.6500   4
     H16O     HGP1  0.4200   4
       CM    CG331 -0.2700   5
      HM1     HGA3  0.0900   5
      HM2     HGA3  0.0900   5
      HM3     HGA3  0.0900   5
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   C12
       N6    H6
       N1    C2
       C2    N3
       C2    H2
       N3    C4
      C12   C13
      C12  H121
      C12  H122
      C13   C14
      C13   H13
      C14   C15
      C14   C16
      C15  H151
      C15  H152
      C15  H153
      C16   O16
      C16  H161
      C16  H162
      O16  H16O
       CM    N9
  [ impropers ]
       C6    C5    N1    N6

[ BHMC ]
; C6H9N3O2, 5-hydroxymethylcytosine     5-(hydroxymethyl)cytidine, yxu
  [ atoms ]
       N1   NG2R61 -0.1200   1
       C2   CG2R63  0.5000   1
       O2    OG2D4 -0.4500   1
       N3   NG2R62 -0.7900   1
       C4   CG2R64  0.6200   1
       N4    NG2S3 -0.6500   1
      H41     HGP4  0.3200   1
      H42     HGP4  0.3200   1
       C5   CG2R62  0.0400   1
       C6   CG2R62  0.0200   1
       H6    HGR62  0.1900   1
       C7    CG321  0.0500   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       O7    OG311 -0.6500   2
      H7O     HGP1  0.4200   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       C4    C5
       C4    N4
       N4   H41
       N4   H42
       C5    C7
       C5    C6
       C6    H6
       C7   H71
       C7   H72
       C7    O7
       O7   H7O
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    N4
       N4   H41   H42    C4

[ BHNA ]
; C12H15N6O4, N6-hydroxynorvalylcarbamoyladenosine   yxu
  [ atoms ]
       N9   NG2R51 -0.0300   1
       C8   CG2R53  0.3400   1
       H8    HGR52  0.1200   1
       N7   NG2R50 -0.7500   1
       C5   CG2RC0  0.2800   1
       C6   CG2R64  0.7000   1
       N6    NG2S1 -0.5800   1
       H6     HGP1  0.3300   1
       N1   NG2R62 -0.7400   1
       C2   CG2R64  0.4900   1
       H2    HGR62  0.1200   1
       N3   NG2R62 -0.7800   1
       C4   CG2RC0  0.4100   1
      C10    CG2O6  0.6000   1
      O10    OG2D1 -0.5000   1
      N11    NG2S1 -0.4800   1
      H11     HGP1  0.2900   1
      C12    CG311  0.0900   1
      H12     HGA1  0.0900   1
      C13    CG2O3  0.5200   2
      ODA    OG2D2 -0.7600   2
      ODB    OG2D2 -0.7600   2
      C14    CG311  0.1400   3
      H14     HGA1  0.0900   3
      O14    OG311 -0.6500   3
     H14O     HGP1  0.4200   3
      C15    CG321 -0.1800   3
     H151     HGA2  0.0900   3
     H152     HGA2  0.0900   3
      C16    CG331 -0.2700   3
     H161     HGA3  0.0900   3
     H162     HGA3  0.0900   3
     H163     HGA3  0.0900   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   C10
       N6    H6
       N1    C2
       C2    N3
       C2    H2
       N3    C4
      C10   N11
      C10   O10
      N11   C12
      N11   H11
      C12   C14
      C12   C13
      C12   H12
      C14   C15
      C14   O14
      C14   H14
      C15   C16
      C15  H151
      C15  H152
      C16  H161
      C16  H162
      C16  H163
      C13   ODA
      C13   ODB
      O14  H14O
       CM    N9
  [ impropers ]
      C10    N6   N11   O10
      C13   ODB   ODA   C12
       C6    C5    N1    N6

[ BHWG ]
; C17H22N6O6, hydroxywybutosine, yxu
  [ atoms ]
       N9   NG2R51  0.0200   1
       C8   CG2R53  0.3800   1
       H8    HGR52  0.0800   1
       N7   NG2R50 -0.6800   1
       C5   CG2RC0  0.0100   1
       C6   CG2R63  0.6900   1
       O6    OG2D4 -0.5100   1
       N1   NG2RC0 -0.1000   1
       C2   CG2RC0  0.4500   1
       N2   NG2R50 -0.6900   1
       N3   NG2R61 -0.3400   1
       C4   CG2RC0  0.3000   1
      C12   CG2R51 -0.2600   1
      C11   CG2R51  0.4100   1
       C3    CG331 -0.0400   2
      H31     HGA3  0.0900   2
      H32     HGA3  0.0900   2
      H33     HGA3  0.0900   2
      C10    CG331 -0.3000   3
     H101     HGA3  0.0900   3
     H102     HGA3  0.0900   3
     H103     HGA3  0.0900   3
      C13    CG321 -0.1400   4
     H131     HGA2  0.0900   4
     H132     HGA2  0.0900   4
      C14    CG311  0.1400   5
      H14     HGA1  0.0900   5
      O14    OG311 -0.6500   5
     H14O     HGP1  0.4200   5
      C15    CG311  0.1000   6
      H15     HGA1  0.0900   6
      N20    NG2S1 -0.3800   6
      H20     HGP1  0.3200   6
      C21    CG2O6  0.2000   6
      O22    OG2D1 -0.3900   6
      O23    OG302 -0.3200   6
      C24    CG331  0.0700   6
     H241     HGA3  0.0900   6
     H242     HGA3  0.0900   6
     H243     HGA3  0.0900   6
      C16    CG2O2  0.9000   7
      O17    OG2D1 -0.6300   7
      O18    OG302 -0.4900   7
      C19    CG331 -0.0100   7
     H191     HGA3  0.0900   7
     H192     HGA3  0.0900   7
     H193     HGA3  0.0900   7
       CM    CG331 -0.2700   8
      HM1     HGA3  0.0900   8
      HM2     HGA3  0.0900   8
      HM3     HGA3  0.0900   8
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    H8
       C8    N7
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1   C12
       C2    N2
       C2    N3
       N2   C11
       N3    C4
       N3    C3
      C12   C11
      C12   C13
      C11   C10
       C3   H31
       C3   H32
       C3   H33
      C10  H101
      C10  H102
      C10  H103
      C13  H131
      C13  H132
      C13   C14
      C14   H14
      C14   O14
      C14   C15
      O14  H14O
      C15   H15
      C15   N20
      C15   C16
      N20   H20
      N20   C21
      C21   O22
      C21   O23
      O23   C24
      C24  H241
      C24  H242
      C24  H243
      C16   O17
      C16   O18
      O18   C19
      C19  H191
      C19  H192
      C19  H193
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
      C16   C15   O17   O18
      C21   N20   O22   O23

[ BIAU ]
; C11H18N3O2, 5-(isopentenylaminomethyl)uracil, yxu
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C2   CG2R63  0.5100   1
       O2    OG2D4 -0.4100   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4500   1
       C5   CG2R62 -0.0500   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1700   1
       C7    CG324  0.2000   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       N8    NG3P2 -0.5200   2
      H82     HGP2  0.3800   2
      H81     HGP2  0.3800   2
       C9    CG324  0.2000   2
      H91     HGA2  0.0900   2
      H92     HGA2  0.0900   2
      C10    CG2D1 -0.1500   3
      H10     HGA4  0.1500   3
      C11    CG2D1  0.0000   4
      C12    CG331 -0.2700   4
     H121     HGA3  0.0900   4
     H122     HGA3  0.0900   4
     H123     HGA3  0.0900   4
      C13    CG331 -0.2700   5
     H131     HGA3  0.0900   5
     H132     HGA3  0.0900   5
     H133     HGA3  0.0900   5
       CM    CG331 -0.2700   6
      HM1     HGA3  0.0900   6
      HM2     HGA3  0.0900   6
      HM3     HGA3  0.0900   6
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7   H71
       C7   H72
       C7    N8
       C9   C10
       C9   H91
       C9   H92
       C9    N8
      C10   H10
      C10   C11
       N8   H81
       N8   H82
      C11   C12
      C11   C13
      C12  H121
      C12  H122
      C12  H123
      C13  H131
      C13  H132
      C13  H133
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ BICB ]
; B1O2C7H7, bicyclic boronic acid, neutral; benzo[c][1,2]oxaborol-1(3H)-ol
  [ atoms ]
       C1   CG2RC0  0.2220   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1150   1
       C6   CG2RC0  0.2220   1
       H5    HGR61  0.1150   1
       C7   CG3C52 -0.0340   1
       H6     HGA2  0.0900   1
       H7     HGA2  0.0900   1
       O2   OG3C51 -0.3130   1
       B1    BG201 -0.2090   1
       O1    OG311 -0.5680   1
       H1     HGP1  0.5000   1
  [ bonds ]
       C1    C2
       C1    C6
       C1    B1
       C2    H2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    C5
       C5    C6
       C5    H5
       C6    C7
       C7    H6
       C7    H7
       C7    O2
       O2    B1
       B1    O1
       O1    H1

[ BIMG ]
; C10H11N5O1, wyosine               12/19, yxu
  [ atoms ]
       N9   NG2R51  0.0200   1
       C8   CG2R53  0.3800   1
       H8    HGR52  0.0800   1
       N7   NG2R50 -0.6800   1
       C5   CG2RC0  0.0100   1
       C6   CG2R63  0.6900   1
       O6    OG2D4 -0.5100   1
       N1   NG2RC0 -0.1000   1
       C2   CG2RC0  0.4500   1
       N2   NG2R50 -0.6900   1
       N3   NG2R61 -0.3400   1
       C4   CG2RC0  0.3000   1
      C12   CG2R51 -0.4300   1
      H12    HGR52  0.2100   1
      C11   CG2R51  0.4100   1
       C3    CG331 -0.0400   2
      H31     HGA3  0.0900   2
      H32     HGA3  0.0900   2
      H33     HGA3  0.0900   2
      C10    CG331 -0.3000   3
     H101     HGA3  0.0900   3
     H102     HGA3  0.0900   3
     H103     HGA3  0.0900   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1   C12
       C2    N2
       C2    N3
       N2   C11
       N3    C4
       N3    C3
      C12   C11
      C12   H12
      C11   C10
      C10  H101
      C10  H102
      C10  H103
       C3   H31
       C3   H32
       C3   H33
       CM    N9
  [ impropers ]
       C6    C5    N1    O6

[ BINB ]
; B1O2C7H6, bicyclic boronic acid, -1; 1-(λ1-oxidaneyl)-1,3-dihydrobenzo[c][1,2]oxaborole
  [ atoms ]
       C1   CG2RC0  0.2050   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1150   1
       C6   CG2RC0  0.2050   1
       H5    HGR61  0.1150   1
       C7   CG3C52 -0.0340   1
       H6     HGA2  0.0900   1
       H7     HGA2  0.0900   1
       O2   OG3C51 -0.4390   1
       B1    BG201 -0.2690   1
       O1    OG2D2 -0.8480   1
  [ bonds ]
       C1    C2
       C1    C6
       C1    B1
       C2    H2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    C5
       C5    C6
       C5    H5
       C6    C7
       C7    H6
       C7    H7
       C7    O2
       O2    B1
       B1    O1

[ BINO ]
; C6H6N4O1, inosine, yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.2600   1
       H8    HGR52  0.1500   1
       N7   NG2R50 -0.6100   1
       C5   CG2RC0  0.0100   1
       C6   CG2R63  0.5500   1
       O6    OG2D4 -0.5100   1
       N1   NG2R61 -0.3200   1
       H1     HGP1  0.2500   1
       C2   CG2R64  0.5100   1
       H2    HGR62  0.1000   1
       N3   NG2R62 -0.6400   1
       C4   CG2RC0  0.2600   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1    H1
       C2    N3
       C2    H2
       N3    C4
       CM    N9
  [ impropers ]
       C6    C5    N1    O6

[ BISU ]
; C11H18N3O1S1, 5-(isopentenylaminomethyl)-2-thiouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2600   1
       C2   CG2R63  0.2900   1
       S2    SG2D1 -0.2200   1
       N3   NG2R61 -0.5600   1
       H3     HGP1  0.4000   1
       C4   CG2R63  0.3900   1
       O4    OG2D4 -0.4100   1
       C5   CG2R62 -0.0300   1
       C6   CG2R62  0.1800   1
       H6    HGR62  0.2200   1
       C7    CG324  0.2000   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       N8    NG3P2 -0.5200   2
      H82     HGP2  0.3800   2
      H81     HGP2  0.3800   2
       C9    CG324  0.2000   2
      H91     HGA2  0.0900   2
      H92     HGA2  0.0900   2
      C10    CG2D1 -0.1500   3
      H10     HGA4  0.1500   3
      C11    CG2D1  0.0000   4
      C12    CG331 -0.2700   4
     H121     HGA3  0.0900   4
     H122     HGA3  0.0900   4
     H123     HGA3  0.0900   4
      C13    CG331 -0.2700   5
     H131     HGA3  0.0900   5
     H132     HGA3  0.0900   5
     H133     HGA3  0.0900   5
       CM    CG331 -0.2700   6
      HM1     HGA3  0.0900   6
      HM2     HGA3  0.0900   6
      HM3     HGA3  0.0900   6
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7   H71
       C7   H72
       C7    N8
       C9   C10
       C9   H91
       C9   H92
       C9    N8
      C10   H10
      C10   C11
       N8   H81
       N8   H82
      C11   C12
      C11   C13
      C12  H121
      C12  H122
      C12  H123
      C13  H131
      C13  H132
      C13  H133
       CM    N1
  [ impropers ]
       C2    N1    N3    S2
       C4    C5    N3    O4

[ BIWG ]
; C10H11N5O1, isowyosine, yxu
  [ atoms ]
       N9   NG2R51  0.0200   1
       C8   CG2R53  0.3700   1
       H8    HGR52  0.0900   1
       N7   NG2R50 -0.6700   1
       C5   CG2RC0  0.0000   1
       C6   CG2R63  0.6900   1
       O6    OG2D4 -0.5000   1
       N1   NG2RC0 -0.1100   1
       C2   CG2RC0  0.4400   1
       N2   NG2R50 -0.7000   1
       N3   NG2R61 -0.4200   1
       H3     HGP1  0.3400   1
       C4   CG2RC0  0.2900   1
      C12   CG2R51 -0.2500   1
      C11   CG2R51  0.4000   1
      C10    CG331 -0.3000   2
     H101     HGA3  0.0900   2
     H102     HGA3  0.0900   2
     H103     HGA3  0.0900   2
      C13    CG331 -0.2300   3
     H131     HGA3  0.0900   3
     H132     HGA3  0.0900   3
     H133     HGA3  0.0900   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1   C12
       C2    N2
       C2    N3
       N2   C11
       N3    C4
       N3    H3
      C10   C11
      C10  H101
      C10  H102
      C10  H103
      C11   C12
      C12   C13
      C13  H131
      C13  H132
      C13  H133
       CM    N9
  [ impropers ]
       C6    C5    N1    O6

[ BK2C ]
; C11H20N5O2, lysidine, yxu
  [ atoms ]
       N1    NG2P1 -0.2400   1
       C2   CG2R64  0.7700   1
       N2    NG2P1 -0.6000   1
       H2     HGP2  0.4900   1
       N3    NG2P1 -0.8100   1
       H3     HGP2  0.4400   1
       C4   CG2R64  0.5700   1
       N4    NG2D1 -0.6800   1
       H4     HGP1  0.3400   1
       C5   CG2R61 -0.2400   1
       H5    HGR61  0.2100   1
       C6   CG2R61  0.1300   1
       H6    HGR62  0.2000   1
       C7    CG324  0.2400   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
       C8    CG321 -0.1800   2
      H81     HGA2  0.0900   2
      H82     HGA2  0.0900   2
       C9    CG321 -0.1800   3
      H91     HGA2  0.0900   3
      H92     HGA2  0.0900   3
      C10    CG321 -0.1800   4
     H101     HGA2  0.0900   4
     H102     HGA2  0.0900   4
      C12    CG314  0.1700   5
      H12     HGA1  0.1100   5
      N14    NG3P3 -0.3400   5
     H141     HGP2  0.3000   5
     H142     HGP2  0.3000   5
     H143     HGP2  0.3000   5
      C13    CG2O3  0.3200   5
      O30    OG2D2 -0.5800   5
      O31    OG2D2 -0.5800   5
       CM    CG334 -0.2700   6
      HM1     HGA3  0.0900   6
      HM2     HGA3  0.0900   6
      HM3     HGA3  0.0900   6
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    N3
       C2    N2
       N3    C4
       C4    N4
       C4    C5
       N3    H3
       N4    H4
       C5    H5
       C5    C6
       C6    H6
       N2    H2
       N2    C7
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   C10
      C10  H101
      C10  H102
      C10   C12
      C12   H12
      C12   C13
      C12   N14
      C13   O30
      C13   O31
      N14  H141
      N14  H142
      N14  H143
       CM    N1
  [ impropers ]
       C2    N1    N3    N2
       C4    C5    N4    N3
      C13   O31   O30   C12

[ BM2G ]
; C8H11N5O1, N2,N2-dimethylguanine, DMG      12/19, yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.3300   1
       H8    HGR52  0.1000   1
       N7   NG2R50 -0.6500   1
       C5   CG2RC0  0.0100   1
       C6   CG2R63  0.4900   1
       O6    OG2D4 -0.5000   1
       N1   NG2R61 -0.4500   1
       H1     HGP1  0.3300   1
       C4   CG2RC0  0.3400   1
       C2   CG2R64  0.7100   2
       N2    NG301 -0.3600   2
       N3   NG2R62 -0.6200   2
      CM1    CG331 -0.1300   2
      H11     HGA3  0.0900   2
      H12     HGA3  0.0900   2
      H13     HGA3  0.0900   2
      CM2    CG331 -0.1300   2
      H21     HGA3  0.0900   2
      H22     HGA3  0.0900   2
      H23     HGA3  0.0900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1    H1
       C2    N2
       C2    N3
       N2   CM2
       N2   CM1
       N3    C4
      CM2   H21
      CM2   H22
      CM2   H23
      CM1   H11
      CM1   H12
      CM1   H13
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2

[ BM6A ]
; C8H11N5, N6,N6-dimethyladenosine, MA6, DMA, yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.3100   1
       H8    HGR52  0.0900   1
       N7   NG2R50 -0.6700   1
       C5   CG2RC0  0.4100   1
       C6   CG2R64  0.5200   1
       N6    NG301 -0.5300   1
       N1   NG2R62 -0.6900   1
       C2   CG2R64  0.5700   1
       H2    HGR62  0.0800   1
       N3   NG2R62 -0.8700   1
       C4   CG2RC0  0.4300   1
       C9    CG331 -0.0900   1
      H91     HGA3  0.0900   1
      H92     HGA3  0.0900   1
      H93     HGA3  0.0900   1
      C10    CG331 -0.0900   1
     H101     HGA3  0.0900   1
     H102     HGA3  0.0900   1
     H103     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   C10
       N6    C9
       N1    C2
       C2    N3
       C2    H2
       N3    C4
      C10  H101
      C10  H102
      C10  H103
       C9   H91
       C9   H92
       C9   H93
       CM    N9
  [ impropers ]
       C6    C5    N1    N6

[ BMDU ]
; C6H10N2O2, 5-methyldihydrouracil, DMU, yxu
  [ atoms ]
       N1    NG2S0 -0.1900   1
       C2    CG2O6  0.3200   1
       O2    OG2D1 -0.4200   1
       N3    NG2S1 -0.4000   1
       H3     HGP1  0.3200   1
       C4    CG2O1  0.5500   1
       O4    OG2D1 -0.4900   1
       C5    CG311 -0.0500   1
       H5     HGA1  0.0900   1
       C6    CG321  0.0900   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
      C5M    CG331 -0.2700   2
      H51     HGA3  0.0900   2
      H52     HGA3  0.0900   2
      H53     HGA3  0.0900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    H5
       C5   C5M
       C6   H61
       C6   H62
      C5M   H51
      C5M   H52
      C5M   H53
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ BMIA ]
; C12H17N5S1, 2-methylthio-N6-isopentenyladenosine, SPA  yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.3700   1
       H8    HGR52  0.1000   1
       N7   NG2R50 -0.8400   1
       C5   CG2RC0  0.2800   1
       C6   CG2R64  0.3800   1
       N6    NG311 -0.4800   1
       H6   HGPAM1  0.3600   1
       N1   NG2R62 -0.5800   1
       C2   CG2R64  0.6300   1
       N3   NG2R62 -0.7600   1
       C4   CG2RC0  0.4800   1
      C12    CG321 -0.0000   1
     H101     HGA2  0.0900   1
     H102     HGA2  0.0900   1
      S10    SG311 -0.2800   1
      C11    CG331 -0.1000   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      C13    CG2D1 -0.1500   2
     H130     HGA4  0.1500   2
      C14    CG2D1  0.0000   3
      C15    CG331 -0.2700   3
     H151     HGA3  0.0900   3
     H152     HGA3  0.0900   3
     H153     HGA3  0.0900   3
      C16    CG331 -0.2700   4
     H161     HGA3  0.0900   4
     H162     HGA3  0.0900   4
     H163     HGA3  0.0900   4
       CM    CG331 -0.2700   5
      HM1     HGA3  0.0900   5
      HM2     HGA3  0.0900   5
      HM3     HGA3  0.0900   5
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6    H6
       N6   C12
       N1    C2
       C2    N3
       C2   S10
       N3    C4
      S10   C11
      C11   H11
      C11   H12
      C11   H13
      C12   C13
      C12  H101
      C12  H102
      C13   C14
      C13  H130
      C14   C15
      C14   C16
      C15  H151
      C15  H152
      C15  H153
      C16  H161
      C16  H162
      C16  H163
       CM    N9
  [ impropers ]
       C6    C5    N1    N6

[ BMOU ]
; C6H8N2O3, 5-methoxyuracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2900   1
       C2   CG2R63  0.5300   1
       O2    OG2D4 -0.4400   1
       N3   NG2R61 -0.4700   1
       H3     HGP1  0.3300   1
       C4   CG2R63  0.4600   1
       O4    OG2D4 -0.4600   1
       C5   CG2R62  0.1900   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1600   1
       O7    OG301 -0.4300   1
       C8    CG331 -0.0200   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    O7
       C6    H6
       O7    C8
       C8   H81
       C8   H82
       C8   H83
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ BMPD ]
; C7H7O3P, Benzylphosphonate dianionic
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.2400   4
      HE1    HGR61  0.2600   4
      CE2   CG2R61 -0.2400   4
      HE2    HGR61  0.2600   4
       CZ   CG2R61 -0.4500   4
       CH    CG321 -0.2800   4
      HH1     HGA2  0.0900   4
      HH2     HGA2  0.0900   4
       P1      PG2  1.9000   4
       O2    OG2P1 -1.1300   4
       O3    OG2P1 -1.1300   4
       O4    OG2P1 -1.1300   4
  [ bonds ]
       CG   CD1
       CG   CD2
      CD1   CE1
      CD2   CE2
      CE1    CZ
      CE2    CZ
       CZ    CH
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CH   HH1
       CH   HH2
       CH    P1
       P1    O2
       P1    O3
       P1    O4

[ BMPH ]
; C7H8O3P, Benzylphosphonate
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.2100   4
      HE1    HGR61  0.2400   4
      CE2   CG2R61 -0.2100   4
      HE2    HGR61  0.2400   4
       CZ   CG2R61 -0.4400   4
       CH    CG321 -0.1800   4
      HH1     HGA2  0.0900   4
      HH2     HGA2  0.0900   4
       P1      PG1  1.5300   4
       O2    OG311 -0.7900   4
       H2     HGP1  0.3600   4
       O3    OG2P1 -0.8600   4
       O4    OG2P1 -0.8600   4
  [ bonds ]
       CG   CD1
       CG   CD2
      CD1   CE1
      CD2   CE2
      CE1    CZ
      CE2    CZ
       CZ    CH
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CH   HH1
       CH   HH2
       CH    P1
       P1    O2
       P1    O3
       P1    O4
       O2    H2

[ BMWG ]
; C11H13N5O1, methylwyosine, yxu
  [ atoms ]
       N9   NG2R51  0.0200   1
       C8   CG2R53  0.3800   1
       H8    HGR52  0.0800   1
       N7   NG2R50 -0.6800   1
       C5   CG2RC0  0.0100   1
       C6   CG2R63  0.6900   1
       O6    OG2D4 -0.5100   1
       N1   NG2RC0 -0.1000   1
       C2   CG2RC0  0.4500   1
       N2   NG2R50 -0.6900   1
       N3   NG2R61 -0.3400   1
       C4   CG2RC0  0.3000   1
      C12   CG2R51 -0.2600   1
      C11   CG2R51  0.4100   1
       C3    CG331 -0.0400   2
      H31     HGA3  0.0900   2
      H32     HGA3  0.0900   2
      H33     HGA3  0.0900   2
      C10    CG331 -0.3000   3
     H101     HGA3  0.0900   3
     H102     HGA3  0.0900   3
     H103     HGA3  0.0900   3
      C13    CG331 -0.2300   4
     H131     HGA3  0.0900   4
     H132     HGA3  0.0900   4
     H133     HGA3  0.0900   4
       CM    CG331 -0.2700   5
      HM1     HGA3  0.0900   5
      HM2     HGA3  0.0900   5
      HM3     HGA3  0.0900   5
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1   C12
       C2    N2
       C2    N3
       N2   C11
       N3    C4
       N3    C3
      C12   C11
      C12   C13
      C11   C10
      C10  H101
      C10  H102
      C10  H103
       C3   H31
       C3   H32
       C3   H33
      C13  H131
      C13  H132
      C13  H133
       CM    N9
  [ impropers ]
       C6    C5    N1    O6

[ BN2G ]
; C9H14N5O1, N2,N2,7-trimethylguanine, yxu
  [ atoms ]
       N9   NG2R52 -0.0900   1
       C8   CG2R53  0.4100   1
       H8    HGR53  0.1300   1
       N7   NG2R52 -0.3900   1
       C5   CG2RC0  0.1300   1
       C6   CG2R63  0.5800   1
       O6    OG2D4 -0.4600   1
       N1   NG2R61 -0.3100   1
       H1     HGP1  0.2300   1
       C2   CG2R64  0.7300   1
       N3   NG2R62 -0.5300   1
       C4   CG2RC0  0.2000   1
       C7    CG334  0.1000   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       N2    NG301 -0.3000   2
      C10    CG331 -0.1200   2
      H11     HGA3  0.0900   2
      H12     HGA3  0.0900   2
      H13     HGA3  0.0900   2
      C20    CG331 -0.1200   2
      H21     HGA3  0.0900   2
      H22     HGA3  0.0900   2
      H23     HGA3  0.0900   2
       CM    CG334 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       N7    C7
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1    H1
       C2    N2
       C2    N3
       N2   C20
       N2   C10
       N3    C4
      C20   H21
      C20   H22
      C20   H23
      C10   H11
      C10   H12
      C10   H13
       C7   H71
       C7   H72
       C7   H73
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2

[ BNNB ]
; B1O2C6H5, phenyl boronic acid, -2
  [ atoms ]
       O1    OG2D2 -1.3650   1
       O2    OG2D2 -1.3650   1
       C1   CG2R61  0.5830   1
       H6    HGR61 -0.1150   1
       C2   CG2R61 -0.1150   1
       C3   CG2R61 -0.1150   1
       C4   CG2R61 -0.1150   1
       C5   CG2R61 -0.1150   1
       C6   CG2R61 -0.1150   1
       B1    BG201  0.3770   1
       H7    HGR61  0.1150   1
       H3    HGR61  0.1150   1
       H4    HGR61  0.1150   1
       H5    HGR61  0.1150   1
  [ bonds ]
       O1    B1
       O2    B1
       C2    H3
       C1    C2
       C1    C6
       C2    C3
       C3    H4
       C3    C4
       C4    H5
       C4    C5
       C5    C6
       C1    B1
       C5    H6
       C6    H7

[ BNNE ]
; B1O2C2H6, ethyl boronic acid, -1
  [ atoms ]
       C1    CG321  0.4470   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       B1    BG201  0.6850   1
       O1    OG2D2 -1.6560   1
       O2    OG2D2 -1.6560   1
  [ bonds ]
       C1    C2
       C1   H11
       C1   H12
       C1    B1
       C2   H21
       C2   H22
       C2   H23
       B1    O1
       B1    O2

[ BOAU ]
; C7H7N2O5, uracil 5-oxyacetic acid, yxu
  [ atoms ]
       N1   NG2R61 -0.3000   1
       C2   CG2R63  0.5700   1
       O2    OG2D4 -0.4900   1
       N3   NG2R61 -0.4700   1
       H3     HGP1  0.3300   1
       C4   CG2R63  0.4900   1
       O4    OG2D4 -0.4900   1
       C5   CG2R62  0.1700   1
       C6   CG2R62  0.2100   1
       H6    HGR62  0.1600   1
       O7    OG301 -0.4300   1
       C8    CG321  0.0700   1
      H81     HGA2  0.0900   1
      H82     HGA2  0.0900   1
       C9    CG2O3  0.5200   2
      O91    OG2D2 -0.7600   2
      O92    OG2D2 -0.7600   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    O7
       C6    H6
       O7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   O91
       C9   O92
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4
       C9   O92   O91    C8

[ BOCU ]
; C8H10N2O4, 5-methoxycarbonylmethyluracil, yxu
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C2   CG2R63  0.5100   1
       O2    OG2D4 -0.4100   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4500   1
       C5   CG2R62 -0.0500   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1700   1
       C7    CG321 -0.2200   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       C8    CG2O2  0.9000   2
       O9    OG302 -0.4900   2
       O8    OG2D1 -0.6300   2
      C10    CG331 -0.0100   2
     H101     HGA3  0.0900   2
     H102     HGA3  0.0900   2
     H103     HGA3  0.0900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7   H71
       C7   H72
       C7    C8
       C8    O9
       C8    O8
       O9   C10
      C10  H101
      C10  H102
      C10  H103
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4
       C8    C7    O8    O9

[ BOEU ]
; C8H10N2O5, uracil 5-oxyacetic acid methyl ester, yxu
  [ atoms ]
       N1   NG2R61 -0.3000   1
       C2   CG2R63  0.5700   1
       O2    OG2D4 -0.4900   1
       N3   NG2R61 -0.4700   1
       H3     HGP1  0.3300   1
       C4   CG2R63  0.4900   1
       O4    OG2D4 -0.4900   1
       C5   CG2R62  0.1700   1
       C6   CG2R62  0.2100   1
       H6    HGR62  0.1600   1
       O7    OG301 -0.4300   1
       C8    CG321  0.0700   1
      H81     HGA2  0.0900   1
      H82     HGA2  0.0900   1
       C9    CG2O2  0.8600   2
       O9    OG2D1 -0.6300   2
      O10    OG302 -0.4900   2
      C11    CG331 -0.0100   2
     H111     HGA3  0.0900   2
     H112     HGA3  0.0900   2
     H113     HGA3  0.0900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    O7
       C6    H6
       O7    C8
       C8   H81
       C8   H82
       C8    C9
       C9    O9
       C9   O10
      O10   C11
      C11  H111
      C11  H112
      C11  H113
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4
       C9    C8    O9   O10

[ BONB ]
; B1O2C6H6, phenyl boronic acid, -1
  [ atoms ]
       O1    OG2D2 -0.8940   1
       O2    OG311 -0.8150   1
       C1   CG2R61  0.3690   1
       H7    HGR61  0.1150   1
       C2   CG2R61 -0.1150   1
       C3   CG2R61 -0.1150   1
       C4   CG2R61 -0.1150   1
       C5   CG2R61 -0.1150   1
       C6   CG2R61 -0.1150   1
       B1    BG201 -0.1600   1
       H6    HGR61  0.1150   1
       H3    HGR61  0.1150   1
       H4    HGR61  0.1150   1
       H5    HGR61  0.1150   1
      HO2     HGP1  0.5000   1
  [ bonds ]
       O1    B1
       O2    B1
       O2   HO2
       C2    H3
       C1    C2
       C1    C6
       C2    C3
       C3    H4
       C3    C4
       C4    H5
       C4    C5
       C5    C6
       C1    B1
       C5    H6
       C6    H7

[ BONE ]
; B1O2C2H6, ethyl boronic acid, -1
  [ atoms ]
       C1    CG321  0.4000   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       B1    BG201 -0.1300   1
       O2    OG311 -0.9710   1
      HO2     HGP1  0.5000   1
       O1    OG2D2 -0.9790   1
  [ bonds ]
       C1    C2
       C1   H11
       C1   H12
       C1    B1
       C2   H21
       C2   H22
       C2   H23
       B1    O1
       B1    O2
       O2   HO2

[ BONN ]
; B1O2C1H3, methyl boronic acid, -2
  [ atoms ]
       C1    CG331  0.3570   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       B1    BG201  0.6850   1
       O1    OG2D2 -1.6560   1
       O2    OG2D2 -1.6560   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    B1
       B1    O1
       B1    O2

[ BORB ]
; B1O2C6H7, phenyl boronic acid, neutral
  [ atoms ]
       O1    OG311 -0.5100   1
       O2    OG311 -0.5100   1
       C1   CG2R61  0.1610   1
       H7    HGR61  0.1150   1
       C2   CG2R61 -0.1150   1
       C3   CG2R61 -0.1150   1
       C4   CG2R61 -0.1150   1
       C5   CG2R61 -0.1150   1
       C6   CG2R61 -0.1150   1
       B1    BG201 -0.1410   1
       H3    HGR61  0.1150   1
       H4    HGR61  0.1150   1
       H5    HGR61  0.1150   1
       H6    HGR61  0.1150   1
      HO1     HGP1  0.5000   1
      HO2     HGP1  0.5000   1
  [ bonds ]
       O1    B1
       O1   HO1
       O2    B1
       O2   HO2
       C2    H3
       C1    C2
       C1    C6
       C2    C3
       C3    H4
       C3    C4
       C4    H5
       C4    C5
       C5    C6
       C1    B1
       C5    H6
       C6    H7

[ BORE ]
; B1O2C2H7, ethyl boronic acid, netural
  [ atoms ]
       C1    CG321  0.0160   1
       C2    CG331 -0.2700   1
       B1    BG201 -0.1300   1
       O1    OG311 -0.5330   1
       O2    OG311 -0.5330   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
      HO1     HGP1  0.5000   1
      HO2     HGP1  0.5000   1
  [ bonds ]
       C1    C2
       C1    B1
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C2   H23
       B1    O1
       B1    O2
       O1   HO1
       O2   HO2

[ BORN ]
; B1O2C1H4, methyl boronic acid, -1
  [ atoms ]
       C1    CG331  0.3100   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       B1    BG201 -0.1300   1
       O1    OG2D2 -0.9710   1
       O2    OG311 -0.9790   1
      HO2     HGP1  0.5000   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    B1
       B1    O1
       B1    O2
       O2   HO2

[ BORO ]
; B1O2C1H5, methyl boronic acid, neutral
  [ atoms ]
       C1    CG331 -0.0740   1
      H11     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      H12     HGA3  0.0900   1
       B1    BG201 -0.1300   1
       O1    OG311 -0.5330   1
      HO1     HGP1  0.5000   1
       O2    OG311 -0.5330   1
      HO2     HGP1  0.5000   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    B1
       B1    O1
       B1    O2
       O1   HO1
       O2   HO2

[ BPAB ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CG4    CG311 -0.0900  29
      HG4     HGA1  0.0900  29
      CG3    CG321 -0.1800  30
     HG31     HGA2  0.0900  30
     HG32     HGA2  0.0900  30
      CG2    CG324  0.1500  31
     HG21     HGA2  0.0900  31
     HG22     HGA2  0.0900  31
      NG1    NG3P1 -0.4000  31
      HG1     HGP2  0.3200  31
      CBG    CG324  0.1500  31
     HBG1     HGA2  0.0900  31
     HBG2     HGA2  0.0900  31
      CG6    CG324  0.1500  31
     HG61     HGA2  0.0900  31
     HG62     HGA2  0.0900  31
      CG5    CG321 -0.1800  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
       CY   CG2R61  0.0900  33
      CJ1   CG2R61 -0.1150  34
      HJ1    HGR61  0.1150  34
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  36
      HK1    HGR61  0.1150  36
      CK2   CG2R61 -0.1150  37
      HK2    HGR61  0.1150  37
       CQ   CG2R61 -0.1150  38
       HQ    HGR61  0.1150  38
       CZ   CG2R61  0.0000  39
      CD1   CG2R61 -0.1150  39
      HD1    HGR61  0.1150  39
      CD2   CG2R61 -0.1150  39
      HD2    HGR61  0.1150  39
      CE1   CG2R61 -0.1150  39
      HE1    HGR61  0.1150  39
      CE2   CG2R61 -0.1150  39
      HE2    HGR61  0.1150  39
       CP   CG2R61 -0.1150  39
       HP    HGR61  0.1150  39
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CG4
      CG4   HG4
      CG4   CG3
      CG3  HG31
      CG3  HG32
      CG3   CG2
      CG2  HG21
      CG2  HG22
      CG2   NG1
      NG1   HG1
      NG1   CBG
      NG1   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG4
      CBG  HBG1
      CBG  HBG2
      CBG    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NT    OG
       CA   CC1   OA1   OA2

[ BPAT ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CT    CG301 -0.0400  25
      CT1    CG331 -0.2700  25
     HT11     HGA3  0.0900  25
     HT12     HGA3  0.0900  25
     HT13     HGA3  0.0900  25
      CT2    CG331 -0.2700  25
     HT21     HGA3  0.0900  25
     HT22     HGA3  0.0900  25
     HT23     HGA3  0.0900  25
      CT3    CG331 -0.2700  25
     HT31     HGA3  0.0900  25
     HT32     HGA3  0.0900  25
     HT33     HGA3  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CG4    CG311 -0.0900  29
      HG4     HGA1  0.0900  29
      CG3    CG321 -0.1800  30
     HG31     HGA2  0.0900  30
     HG32     HGA2  0.0900  30
      CG2    CG324  0.1500  31
     HG21     HGA2  0.0900  31
     HG22     HGA2  0.0900  31
      NG1    NG3P1 -0.4000  31
      HG1     HGP2  0.3200  31
      CBG    CG324  0.1500  31
     HBG1     HGA2  0.0900  31
     HBG2     HGA2  0.0900  31
      CG6    CG324  0.1500  31
     HG61     HGA2  0.0900  31
     HG62     HGA2  0.0900  31
      CG5    CG321 -0.1800  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
       CY   CG2R61  0.0900  33
      CJ1   CG2R61 -0.1150  34
      HJ1    HGR61  0.1150  34
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  36
      HK1    HGR61  0.1150  36
      CK2   CG2R61 -0.1150  37
      HK2    HGR61  0.1150  37
       CQ   CG2R61 -0.1150  38
       HQ    HGR61  0.1150  38
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CG4
      CG4   HG4
      CG4   CG3
      CG3  HG31
      CG3  HG32
      CG3   CG2
      CG2  HG21
      CG2  HG22
      CG2   NG1
      NG1   HG1
      NG1   CBG
      NG1   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG4
      CBG  HBG1
      CBG  HBG2
      CBG    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
      OA2    CT
       CT   CT1
      CT1  HT11
      CT1  HT12
      CT1  HT13
       CT   CT2
      CT2  HT21
      CT2  HT22
      CT2  HT23
       CT   CT3
      CT3  HT31
      CT3  HT32
      CT3  HT33
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NT    OG
       CA   CC1   OA1   OA2

[ BPBG ]
; C17H22N6O7, peroxywybutosine, yxu
  [ atoms ]
       N9   NG2R51  0.0200   1
       C8   CG2R53  0.3800   1
       H8    HGR52  0.0800   1
       N7   NG2R50 -0.6800   1
       C5   CG2RC0  0.0100   1
       C6   CG2R63  0.6900   1
       O6    OG2D4 -0.5100   1
       N1   NG2RC0 -0.1000   1
       C2   CG2RC0  0.4500   1
       N2   NG2R50 -0.6900   1
       N3   NG2R61 -0.3400   1
       C4   CG2RC0  0.3000   1
      C12   CG2R51 -0.2600   1
      C11   CG2R51  0.4100   1
       C3    CG331 -0.0400   2
      H31     HGA3  0.0900   2
      H32     HGA3  0.0900   2
      H33     HGA3  0.0900   2
      C10    CG331 -0.3000   3
     H101     HGA3  0.0900   3
     H102     HGA3  0.0900   3
     H103     HGA3  0.0900   3
      C13    CG321 -0.1400   4
     H131     HGA2  0.0900   4
     H132     HGA2  0.0900   4
      C14    CG311  0.1700   5
      H14     HGA1  0.0900   5
      O14    OG301 -0.2500   5
      O15    OG311 -0.4400   5
     H15O     HGP1  0.4300   5
      C16    CG311  0.1000   6
      H16     HGA1  0.0900   6
      N20    NG2S1 -0.3800   6
      H20     HGP1  0.3200   6
      C21    CG2O6  0.2000   6
      O22    OG2D1 -0.3900   6
      O23    OG302 -0.3200   6
      C24    CG331  0.0700   6
     H241     HGA3  0.0900   6
     H242     HGA3  0.0900   6
     H243     HGA3  0.0900   6
      C17    CG2O2  0.9000   7
      O17    OG2D1 -0.6300   7
      O18    OG302 -0.4900   7
      C19    CG331 -0.0100   7
     H191     HGA3  0.0900   7
     H192     HGA3  0.0900   7
     H193     HGA3  0.0900   7
       CM    CG331 -0.2700   8
      HM1     HGA3  0.0900   8
      HM2     HGA3  0.0900   8
      HM3     HGA3  0.0900   8
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    H8
       C8    N7
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1   C12
       C2    N2
       C2    N3
       N2   C11
       N3    C4
       N3    C3
      C12   C11
      C12   C13
      C11   C10
       C3   H31
       C3   H32
       C3   H33
      C10  H101
      C10  H102
      C10  H103
      C13  H131
      C13  H132
      C13   C14
      O15  H15O
      O15   O14
      O14   C14
      C14   H14
      C14   C16
      C16   H16
      C16   N20
      C16   C17
      N20   H20
      N20   C21
      C21   O22
      C21   O23
      O23   C24
      C24  H241
      C24  H242
      C24  H243
      C17   O17
      C17   O18
      O18   C19
      C19  H191
      C19  H192
      C19  H193
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
      C17   C16   O17   O18
      C21   N20   O22   O23

[ BPIP ]
; C12H18N, Model compound for N-benzyl piperidine, cacha
  [ atoms ]
       CB    CG324  0.1500   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       N1    NG3P1 -0.4000   1
       H1     HGP2  0.3200   1
       C2    CG324  0.1500   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C6    CG324  0.1500   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C3    CG321 -0.1800   2
      H31     HGA2  0.0900   2
      H32     HGA2  0.0900   2
       C4    CG321 -0.1800   3
      H41     HGA2  0.0900   3
      H42     HGA2  0.0900   3
       C5    CG321 -0.1800   4
      H51     HGA2  0.0900   4
      H52     HGA2  0.0900   4
       CZ   CG2R61  0.0900   5
      CD1   CG2R61 -0.1150   6
      HD1    HGR61  0.1150   6
      CD2   CG2R61 -0.1150   7
      HD2    HGR61  0.1150   7
      CE1   CG2R61 -0.1150   8
      HE1    HGR61  0.1150   8
      CE2   CG2R61 -0.1150   9
      HE2    HGR61  0.1150   9
       CP   CG2R61 -0.1150  10
       HP    HGR61  0.1150  10
  [ bonds ]
       N1    H1
       N1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6    N1
       N1    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
       CZ   CD2
      CD2   HD2
      CD2   CE2
      CE2   HE2
      CE1    CP
       CP    HP
       CP   CE2

[ BPSU ]
; C5H6N2O2, Pseudouracil, yxu
  [ atoms ]
       C5   CG2R62 -0.1700   1
       C4   CG2R63  0.5300   1
       O4    OG2D4 -0.4600   1
       N3   NG2R61 -0.5100   1
       H3     HGP1  0.3700   1
       C2   CG2R63  0.4500   1
       O2    OG2D4 -0.4600   1
       N1   NG2R61 -0.3600   1
       H1     HGP1  0.3300   1
       C6   CG2R62  0.1000   1
       H6    HGR62  0.1800   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       C5    C4
       C5    C6
       C4    O4
       C4    N3
       N3    C2
       N3    H3
       C2    O2
       C2    N1
       N1    C6
       N1    H1
       C6    H6
       CM    C5
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ BQUG ]
; C13H18N5O3, queuosine, QUO   yxu
  [ atoms ]
       N9   NG2R51  0.0400   1
       C8   CG2R51  0.0600   1
       H8    HGR52  0.0800   1
       C7   CG2R51 -0.1400   1
       C5   CG2RC0 -0.0600   1
       C6   CG2R63  0.4200   1
       O6    OG2D4 -0.5200   1
       N1   NG2R61 -0.3800   1
       H1     HGP1  0.3000   1
       C2   CG2R64  0.6500   1
       N2    NG2S3 -0.6000   1
      H21     HGP4  0.3000   1
      H22     HGP4  0.3000   1
       N3   NG2R62 -0.7700   1
       C4   CG2RC0  0.3200   1
      C10    CG324  0.1800   2
     H101     HGA2  0.0900   2
     H102     HGA2  0.0900   2
      N11    NG3P2 -0.3500   2
     H111     HGP2  0.2800   2
     H112     HGP2  0.2800   2
      C12   CG3C53  0.3400   2
      H12     HGA1  0.0900   2
      C15   CG2R51 -0.2000   3
      H15    HGR51  0.2600   3
      C16   CG2R51 -0.2400   3
      H16    HGR51  0.1800   3
      C13   CG3C51  0.1400   4
      H13     HGA1  0.0900   4
      O13    OG311 -0.6500   4
     H13O     HGP1  0.4200   4
      C14   CG3C51  0.1400   5
      H14     HGA1  0.0900   5
      O14    OG311 -0.6500   5
     H14O     HGP1  0.4200   5
       CM    CG331 -0.2700   6
      HM1     HGA3  0.0900   6
      HM2     HGA3  0.0900   6
      HM3     HGA3  0.0900   6
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    H8
       C8    C7
       C7    C5
       C7   C10
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    H1
       N1    C2
       C2    N2
       C2    N3
       N2   H21
       N2   H22
       N3    C4
      C10  H101
      C10  H102
      C10   N11
      N11  H111
      N11  H112
      N11   C12
      C12   H12
      C12   C13
      C12   C16
      C13   O13
      C13   H13
      C13   C14
      O13  H13O
      C14   O14
      C14   H14
      C14   C15
      O14  H14O
      C15   H15
      C15   C16
      C16   H16
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2
       N2   H22   H21    C2

[ BR2C ]
; C10H21N7, agmatidine, AG9  yxu
  [ atoms ]
       N1    NG2P1 -0.2400   1
       C2   CG2R64  0.7700   1
       N2    NG2P1 -0.6000   1
       H2     HGP2  0.4900   1
       N3    NG2P1 -0.8100   1
       H3     HGP2  0.4400   1
       C4   CG2R64  0.5700   1
       N4    NG2D1 -0.6800   1
       H4     HGP1  0.3400   1
       C5   CG2R61 -0.2400   1
       H5    HGR61  0.2100   1
       C6   CG2R61  0.1300   1
       H6    HGR62  0.2000   1
       C7    CG324  0.2400   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG324  0.2100   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       NE    NG2P1 -0.7100   4
       HE     HGP2  0.4400   4
       CZ    CG2N1  0.6400   4
      NH1    NG2P1 -0.8000   4
      H11     HGP2  0.4600   4
      H12     HGP2  0.4600   4
      NH2    NG2P1 -0.8000   4
      H21     HGP2  0.4600   4
      H22     HGP2  0.4600   4
       CM    CG334 -0.2700   5
      HM1     HGA3  0.0900   5
      HM2     HGA3  0.0900   5
      HM3     HGA3  0.0900   5
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    N3
       C2    N2
       N3    C4
       C4    N4
       C4    C5
       N4    H4
       C5    H5
       C5    C6
       C6    H6
       N3    H3
       N2    H2
       N2    C7
       C7   H71
       C7   H72
       C7    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ   NH1
       CZ   NH2
      NH1   H11
      NH1   H12
      NH2   H21
      NH2   H22
       CM    N1
  [ impropers ]
       C2    N1    N3    N2
       C4    C5    N4    N3
       CZ    NE   NH1   NH2

[ BRCG ]
; C8H11N6O1, archaeosine, yxu
  [ atoms ]
       N9   NG2R51  0.0400   1
       C4   CG2RC0  0.3200   1
       C5   CG2RC0 -0.0600   1
       C6   CG2R63  0.4200   1
       O6    OG2D4 -0.5200   1
       N1   NG2R61 -0.3800   1
       H1     HGP1  0.3000   1
       C2   CG2R64  0.6500   1
       N2    NG2S3 -0.6000   1
      H21     HGP4  0.3000   1
      H22     HGP4  0.3000   1
       N3   NG2R62 -0.7700   1
       C7   CG2R51  0.0600   2
       C8   CG2R51 -0.2100   2
       H8    HGR52  0.2400   2
      C10    CG2N2  0.6100   2
      N11    NG2P1 -0.4300   2
     H111     HGP2  0.2900   2
     H112     HGP2  0.2900   2
      N12    NG2P1 -0.4300   2
     H121     HGP2  0.2900   2
     H122     HGP2  0.2900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    C7
       C8    H8
       C7    C5
       C7   C10
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1    H1
       C2    N2
       C2    N3
       N2   H21
       N2   H22
       N3    C4
      C10   N11
      C10   N12
      N11  H111
      N11  H112
      N12  H121
      N12  H122
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
       C2    N1    N3    N2
       N2   H22   H21    C2
      C10   N12   N11    C7

[ BRET ]
; C2H5Br, bromoethane, adm jr.
  [ atoms ]
       C1    CG321  0.0700   1
     BR11    BRGA1 -0.1000   1
      H12     HGA2  0.1400   1
      H13     HGA2  0.1400   1
       C2    CG331 -0.5200   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
       C1  BR11
       C1   H12
       C1   H13
       C1    C2
       C2   H21
       C2   H22
       C2   H23

[ BSAM ]
; C6H7NO2S, Benzenesulfonamide, CAS Num: 98-10-2, xxwy
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.2400   1
       S1    SG3O2  0.6100   1
      O11    OG2P1 -0.4200   1
      O12    OG2P1 -0.4200   1
       N2    NG321 -0.7700   1
      H21     HGP1  0.3800   1
      H22     HGP1  0.3800   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    S1
       S1    N2
       S1   O11
       S1   O12
       N2   H21
       N2   H22

[ BSAT ]
; C6H5O3S, Benzenesulfonate, Olgun Guvench
  [ atoms ]
        S    SG3O1  1.3500   1
       O1    OG2P1 -0.6500   1
       O2    OG2P1 -0.6500   1
       O3    OG2P1 -0.6500   1
      CA1   CG2R61 -0.4000   1
      CA2   CG2R61 -0.2100   2
      HA2    HGR61  0.2100   2
      CA3   CG2R61 -0.1150   3
      HA3    HGR61  0.1150   3
      CA4   CG2R61 -0.1150   4
      HA4    HGR61  0.1150   4
      CA5   CG2R61 -0.1150   5
      HA5    HGR61  0.1150   5
      CA6   CG2R61 -0.2100   6
      HA6    HGR61  0.2100   6
  [ bonds ]
        S    O1
        S    O2
        S    O3
        S   CA1
      CA1   CA2
      CA2   HA2
      CA3   HA3
      CA3   CA4
      CA4   HA4
      CA5   HA5
      CA5   CA6
      CA6   HA6
      CA6   CA1
      CA4   CA5
      CA2   CA3

[ BSAU ]
; C6H10N3O1S1, 5-aminomethyl-2-thiouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2600   1
       C2   CG2R63  0.2900   1
       S2    SG2D1 -0.2200   1
       N3   NG2R61 -0.5600   1
       H3     HGP1  0.4000   1
       C4   CG2R63  0.3900   1
       O4    OG2D4 -0.4100   1
       C5   CG2R62 -0.0300   1
       C6   CG2R62  0.1800   1
       H6    HGR62  0.2200   1
       C7    CG324  0.2100   2
      H71     HGA2  0.0500   2
      H72     HGA2  0.0500   2
       N8    NG3P3 -0.3000   2
      H81     HGP2  0.3300   2
      H82     HGP2  0.3300   2
      H83     HGP2  0.3300   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7    N8
       C7   H71
       C7   H72
       N8   H81
       N8   H82
       N8   H83
       CM    N1
  [ impropers ]
       C2    N1    N3    S2
       C4    C5    N3    O4

[ BSCU ]
; C8H11N3O3S1, 5-carboxymethylaminomethyl-2-thiouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2600   1
       C2   CG2R63  0.2900   1
       S2    SG2D1 -0.2200   1
       N3   NG2R61 -0.5600   1
       H3     HGP1  0.4000   1
       C4   CG2R63  0.3900   1
       O4    OG2D4 -0.4100   1
       C5   CG2R62 -0.0300   1
       C6   CG2R62  0.1800   1
       H6    HGR62  0.2200   1
       C7    CG324  0.0400   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       N8    NG3P2 -0.3400   2
      H81     HGP2  0.3400   2
      H82     HGP2  0.3400   2
       C9    CG324 -0.0100   2
      H91     HGA2  0.0900   2
      H92     HGA2  0.0900   2
      C10    CG2O3  0.5900   2
      O11    OG2D2 -0.6600   2
      O12    OG2D2 -0.6600   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7   H71
       C7   H72
       C7    N8
       N8   H82
       N8    C9
       N8   H81
       C9   H91
       C9   H92
       C9   C10
      C10   O11
      C10   O12
       CM    N1
  [ impropers ]
       C2    N1    N3    S2
       C4    C5    N3    O4
      C10   O11   O12    C9

[ BSEU ]
; C7H12N3O1SE1, 5-methylaminomethyl-2-selenouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2600   1
       C2   CG2R63  0.2500   1
      SE2    SEGD1 -0.1600   1
       N3   NG2R61 -0.5600   1
       H3     HGP1  0.4000   1
       C4   CG2R63  0.3900   1
       O4    OG2D4 -0.4100   1
       C5   CG2R62 -0.0500   1
       C6   CG2R62  0.1800   1
       H6    HGR62  0.2200   1
        C    CG324  0.2000   2
      HC1     HGA2  0.0900   2
      HC2     HGA2  0.0900   2
        N    NG3P2 -0.5200   2
      HN1     HGP2  0.3800   2
      HN2     HGP2  0.3800   2
       CA    CG334  0.1100   2
      HA1     HGA3  0.0900   2
      HA2     HGA3  0.0900   2
      HA3     HGA3  0.0900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2   SE2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5     C
       C6    H6
        C     N
        C   HC1
        C   HC2
        N    CA
        N   HN2
        N   HN1
       CA   HA1
       CA   HA2
       CA   HA3
       CM    N1
  [ impropers ]
       C2    N1    N3   SE2
       C4    C5    N3    O4

[ BSIA ]
; C12H17N5O1S1, 2-methylthio-N6-(cis-hydroxyisopentenyl) adenosine  yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.3700   1
       H8    HGR52  0.1000   1
       N7   NG2R50 -0.8400   1
       C5   CG2RC0  0.2800   1
       C6   CG2R64  0.3800   1
       N6    NG311 -0.4800   1
       H6   HGPAM1  0.3600   1
       N1   NG2R62 -0.5800   1
       C2   CG2R64  0.6300   1
       N3   NG2R62 -0.7600   1
       C4   CG2RC0  0.4800   1
      C12    CG321 -0.0000   1
     H121     HGA2  0.0900   1
     H122     HGA2  0.0900   1
       S2    SG311 -0.2800   1
      C11    CG331 -0.1000   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      C13    CG2D1 -0.1500   2
     H130     HGA4  0.1500   2
      C14    CG2D1  0.0000   3
      C15    CG331 -0.2700   3
     H151     HGA3  0.0900   3
     H152     HGA3  0.0900   3
     H153     HGA3  0.0900   3
      C16    CG321  0.0500   4
     H161     HGA2  0.0900   4
     H162     HGA2  0.0900   4
      O16    OG311 -0.6500   4
     H16O     HGP1  0.4200   4
       CM    CG331 -0.2700   5
      HM1     HGA3  0.0900   5
      HM2     HGA3  0.0900   5
      HM3     HGA3  0.0900   5
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   C12
       N6    H6
       N1    C2
       C2    N3
       C2    S2
       N3    C4
      C12  H121
      C12   C13
      C12  H122
      C13  H130
      C13   C14
      C14   C15
      C14   C16
      C15  H151
      C15  H152
      C15  H153
      C16   O16
      C16  H162
      C16  H161
      O16  H16O
       S2   C11
      C11   H13
      C11   H12
      C11   H11
       CM    N9
  [ impropers ]
       C6    C5    N1    N6

[ BSMA ]
; C8H11N5S1, 2-methylthio-N6-methyladenosine, yxu
  [ atoms ]
       N9   NG2R51 -0.0200   1
       C8   CG2R53  0.3700   1
       H8    HGR52  0.1000   1
       N7   NG2R50 -0.8400   1
       C5   CG2RC0  0.2800   1
       C6   CG2R64  0.3800   1
       N6    NG311 -0.4800   1
       H6   HGPAM1  0.3600   1
       N1   NG2R62 -0.5800   1
       C2   CG2R64  0.6300   1
       N3   NG2R62 -0.7600   1
       C4   CG2RC0  0.4800   1
      C10    CG331 -0.0900   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       S2    SG311 -0.2800   1
      C20    CG331 -0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   C10
       N6    H6
       N1    C2
       C2    N3
       C2    S2
       N3    C4
      C10   H11
      C10   H12
      C10   H13
       S2   C20
      C20   H21
      C20   H22
      C20   H23
       CM    N9
  [ impropers ]
       C6    C5    N1    N6

[ BSTU ]
; C8H13N3O4S2, 5-taurinomethyl-2-thiouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.2600   1
       C2   CG2R63  0.2900   1
       S2    SG2D1 -0.2200   1
       N3   NG2R61 -0.5600   1
       H3     HGP1  0.4000   1
       C4   CG2R63  0.3900   1
       O4    OG2D4 -0.4100   1
       C5   CG2R62 -0.0300   1
       C6   CG2R62  0.1800   1
       H6    HGR62  0.2200   1
       C7    CG324  0.1400   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       N8    NG3P2 -0.3000   2
      H81     HGP2  0.3300   2
      H82     HGP2  0.3300   2
       C9    CG324  0.1400   2
      H91     HGA2  0.0900   2
      H92     HGA2  0.0900   2
      C10    CG321 -0.2600   3
     H101     HGA2  0.0900   3
     H102     HGA2  0.0900   3
      S11    SG3O1  0.7300   3
      O11    OG2P1 -0.5500   3
      O12    OG2P1 -0.5500   3
      O13    OG2P1 -0.5500   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5    C7
       C6    H6
       C7   H71
       C7   H72
       C7    N8
       C9   C10
       C9   H91
       C9   H92
       C9    N8
      C10  H101
      C10  H102
      C10   S11
       N8   H81
       N8   H82
      S11   O11
      S11   O12
      S11   O13
       CM    N1
  [ impropers ]
       C2    N1    N3    S2
       C4    C5    N3    O4

[ BT6A ]
; C11H13N6O4, N6-threonylcarbamoyladenosine, 6TA yxu
  [ atoms ]
       N9   NG2R51 -0.0100   1
       C8   CG2R53  0.3900   1
       H8    HGR52  0.0900   1
       N7   NG2R50 -0.8100   1
       C5   CG2RC0  0.3500   1
       C6   CG2R64  0.6600   1
       N6    NG2S1 -0.6800   1
       H6     HGP1  0.3200   1
       N1   NG2R62 -0.6800   1
       C2   CG2R64  0.3900   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.8200   1
       C4   CG2RC0  0.5700   1
      C10    CG2O6  0.6000   1
      O10    OG2D1 -0.5000   1
      N11    NG2S1 -0.4800   1
      H11     HGP1  0.2900   1
      C12    CG311  0.0900   1
      H12     HGA1  0.0900   1
      C13    CG2O3  0.5200   2
      ODA    OG2D2 -0.7600   2
      ODB    OG2D2 -0.7600   2
      C14    CG311  0.1400   3
      H14     HGA1  0.0900   3
      O14    OG311 -0.6500   3
     H14O     HGP1  0.4200   3
      C15    CG331 -0.2700   3
     H151     HGA3  0.0900   3
     H152     HGA3  0.0900   3
     H153     HGA3  0.0900   3
       CM    CG331 -0.2700   4
      HM1     HGA3  0.0900   4
      HM2     HGA3  0.0900   4
      HM3     HGA3  0.0900   4
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    N7
       C8    H8
       N7    C5
       C5    C6
       C5    C4
       C6    N6
       C6    N1
       N6   C10
       N6    H6
       N1    C2
       C2    N3
       C2    H2
       N3    C4
      C10   O10
      C10   N11
      N11   C12
      N11   H11
      C12   C13
      C12   C14
      C12   H12
      C13   ODA
      C13   ODB
      C14   O14
      C14   C15
      C14   H14
      O14  H14O
      C15  H151
      C15  H152
      C15  H153
       CM    N9
  [ impropers ]
      C10    N6   N11   O10
      C13   ODB   ODA   C12
       C6    C5    N1    N6

[ BTE1 ]
; C4H8, 1-Butene, yin/adm jr.
  [ atoms ]
       C1    CG2D2 -0.4200   1
      H11     HGA5  0.2100   1
      H12     HGA5  0.2100   1
       C2    CG2D1 -0.1500   2
      H21     HGA4  0.1500   2
       C3    CG321 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4    CG331 -0.2700   4
      H41     HGA3  0.0900   4
      H42     HGA3  0.0900   4
      H43     HGA3  0.0900   4
  [ bonds ]
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4   H43

[ BTMC ]
; C7H11N3O, N4,N4,-O-trimethylcytosine, yxu
  [ atoms ]
       N1   NG2R61 -0.0300   1
       C2   CG2R63  0.5700   1
       O2    OG2D4 -0.5200   1
       N3   NG2R62 -0.7400   1
       C4   CG2R64  0.6000   1
       N4    NG301 -0.3700   1
       C5   CG2R62 -0.1800   1
       H5    HGR62  0.0300   1
       C6   CG2R62  0.1100   1
       H6    HGR62  0.1300   1
       C7    CG331 -0.0700   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8    CG331 -0.0700   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    C4
       C4    C5
       C4    N4
       N4    C7
       N4    C8
       C7   H71
       C7   H72
       C7   H73
       C8   H81
       C8   H82
       C8   H83
       C5    C6
       C5    H5
       C6    H6
       CM    N1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    N4

[ BTON ]
; C4H8O, Butanone, yapol
  [ atoms ]
       O1    OG2D3 -0.4800   1
       C1    CG2O5  0.4000   1
       C2    CG331 -0.2300   1
       C3    CG321 -0.1400   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG331 -0.2700   2
      H41     HGA3  0.0900   2
      H42     HGA3  0.0900   2
      H43     HGA3  0.0900   2
  [ bonds ]
       C1    C2
       C1    C3
       C3    C4
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C4   H43
       O1    C1
  [ impropers ]
       C1    C3    C2    O1

[ BU8U ]
; C7H12N3O1S1, 5-methylaminomethyl-2-thiouracil, ESU, yxu
  [ atoms ]
       N1   NG2R61 -0.2600   1
       C2   CG2R63  0.2900   1
       S2    SG2D1 -0.2200   1
       N3   NG2R61 -0.5600   1
       H3     HGP1  0.4000   1
       C4   CG2R63  0.3900   1
       O4    OG2D4 -0.4100   1
       C5   CG2R62 -0.0300   1
       C6   CG2R62  0.1800   1
       H6    HGR62  0.2200   1
        C    CG324  0.2000   2
      HC1     HGA2  0.0900   2
      HC2     HGA2  0.0900   2
        N    NG3P2 -0.5200   2
      HN1     HGP2  0.3800   2
      HN2     HGP2  0.3800   2
       CA    CG334  0.1100   2
      HA1     HGA3  0.0900   2
      HA2     HGA3  0.0900   2
      HA3     HGA3  0.0900   2
       CM    CG331 -0.2700   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N1    C2
       N1    C6
       C2    S2
       C2    N3
       N3    C4
       N3    H3
       C4    O4
       C4    C5
       C5    C6
       C5     C
       C6    H6
        C     N
        C   HC1
        C   HC2
        N    CA
        N   HN2
        N   HN1
       CA   HA1
       CA   HA2
       CA   HA3
       CM    N1
  [ impropers ]
       C2    N1    N3    S2
       C4    C5    N3    O4

[ BUTY ]
; C4H6, 1-butyne pchat
  [ atoms ]
       C1    CG1T2 -0.4100   1
       H1   HGPAM1  0.2900   1
       C2    CG1T1 -0.0100   1
       C3    CG321 -0.0500   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG331 -0.2700   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    C3
       C3    C4
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C4   H43

[ BYYG ]
; C17H22N6O5, wybutosine, WBG, YG yxu
  [ atoms ]
       N9   NG2R51  0.0200   1
       C8   CG2R53  0.3800   1
       H8    HGR52  0.0800   1
       N7   NG2R50 -0.6800   1
       C5   CG2RC0  0.0100   1
       C6   CG2R63  0.6900   1
       O6    OG2D4 -0.5100   1
       N1   NG2RC0 -0.1000   1
       C2   CG2RC0  0.4500   1
       N2   NG2R50 -0.6900   1
       N3   NG2R61 -0.3400   1
       C4   CG2RC0  0.3000   1
      C12   CG2R51 -0.2600   1
      C11   CG2R51  0.4100   1
       C3    CG331 -0.0400   2
      H31     HGA3  0.0900   2
      H32     HGA3  0.0900   2
      H33     HGA3  0.0900   2
      C10    CG331 -0.3000   3
     H101     HGA3  0.0900   3
     H102     HGA3  0.0900   3
     H103     HGA3  0.0900   3
      C13    CG321 -0.1400   4
     H131     HGA2  0.0900   4
     H132     HGA2  0.0900   4
      C14    CG321 -0.1800   5
     H141     HGA2  0.0900   5
     H142     HGA2  0.0900   5
      C15    CG311  0.1000   6
      H15     HGA1  0.0900   6
      N20    NG2S1 -0.3800   6
      H20     HGP1  0.3200   6
      C21    CG2O6  0.2000   6
      O22    OG2D1 -0.3900   6
      O23    OG302 -0.3200   6
      C24    CG331  0.0700   6
     H241     HGA3  0.0900   6
     H242     HGA3  0.0900   6
     H243     HGA3  0.0900   6
      C16    CG2O2  0.9000   7
      O17    OG2D1 -0.6300   7
      O18    OG302 -0.4900   7
      C19    CG331 -0.0100   7
     H191     HGA3  0.0900   7
     H192     HGA3  0.0900   7
     H193     HGA3  0.0900   7
       CM    CG331 -0.2700   8
      HM1     HGA3  0.0900   8
      HM2     HGA3  0.0900   8
      HM3     HGA3  0.0900   8
  [ bonds ]
       CM   HM1
       CM   HM2
       CM   HM3
       N9    C8
       N9    C4
       C8    H8
       C8    N7
       N7    C5
       C5    C6
       C5    C4
       C6    O6
       C6    N1
       N1    C2
       N1   C12
       C2    N2
       C2    N3
       N2   C11
       N3    C4
       N3    C3
      C12   C11
      C12   C13
      C11   C10
       C3   H31
       C3   H32
       C3   H33
      C10  H101
      C10  H102
      C10  H103
      C13  H131
      C13  H132
      C13   C14
      C14  H141
      C14  H142
      C14   C15
      C15   H15
      C15   N20
      C15   C16
      N20   H20
      N20   C21
      C21   O22
      C21   O23
      O23   C24
      C24  H241
      C24  H242
      C24  H243
      C16   O17
      C16   O18
      O18   C19
      C19  H191
      C19  H192
      C19  H193
       CM    N9
  [ impropers ]
       C6    C5    N1    O6
      C16   C15   O17   O18
      C21   N20   O22   O23

[ BZAA ]
; C8H8O2, phenylacetic acid, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1050   4
       H4    HGR61  0.1150   4
       C5   CG2R61 -0.0000   4
       C6   CG2R61 -0.1050   4
       H6    HGR61  0.1150   4
       C7    CG321 -0.2000   4
      H71     HGA2  0.0900   4
      H72     HGA2  0.0900   4
       C8    CG2O2  0.7200   5
       O8    OG2D1 -0.5500   5
       O9    OG311 -0.6000   5
       H9     HGP1  0.4300   5
  [ bonds ]
       O8    C8
       H4    C4
       C8    O9
       C8    C7
      H72    C7
       O9    H9
       C7    C5
       C7   H71
       C4    C3
       C4    C5
       H3    C3
       C3    C2
       C5    C6
       C2    H2
       C2    C1
       C6    H6
       C6    C1
       C1    H1
  [ impropers ]
       C8    C7    O8    O9

[ BZAC ]
; C8H7O2, phenylacetate, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1150   4
       H4    HGR61  0.1150   4
       C6   CG2R61 -0.1150   5
       H6    HGR61  0.1150   5
       C5   CG2R61  0.0400   6
       C7    CG321 -0.3200   6
      H71     HGA2  0.0900   6
      H72     HGA2  0.0900   6
       C8    CG2O3  0.6200   6
      O81    OG2D2 -0.7600   6
      O82    OG2D2 -0.7600   6
  [ bonds ]
      O81    C8
       H4    C4
       C8   O82
       C8    C7
      H72    C7
       C7    C5
       C7   H71
       C4    C3
       C4    C5
       H3    C3
       C3    C2
       C5    C6
       C2    H2
       C2    C1
       C6    H6
       C6    C1
       C1    H1
  [ impropers ]
       C8   O81   O82    C7

[ BZAM ]
; C7H10N1, phenylammonium, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1150   4
       H4    HGR61  0.1150   4
       C6   CG2R61 -0.1150   5
       H6    HGR61  0.1150   5
       C5   CG2R61  0.0900   6
       C7    CG324  0.0800   6
      H71     HGA2  0.0900   6
      H72     HGA2  0.0900   6
       N8    NG3P3 -0.3400   6
      H81     HGP2  0.3300   6
      H82     HGP2  0.3300   6
      H83     HGP2  0.3300   6
  [ bonds ]
      H72    C7
       H4    C4
      H71    C7
       H3    C3
       C4    C3
       C4    C5
       C3    C2
       C7    C5
       C7    N8
       C5    C6
       C2    H2
       C2    C1
       C6    C1
       C6    H6
       C1    H1
       N8   H81
       N8   H83
       N8   H82

[ BZHA ]
; C8H7O3, 2-phenyl-2-hydroxylacetate, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.0900   4
       H4    HGR61  0.1150   4
       C5   CG2R61 -0.0500   4
       C6   CG2R61 -0.0900   4
       H6    HGR61  0.1150   4
       C7    CG311  0.1400   5
       H7     HGA1  0.0900   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       C8    CG2O3  0.5200   5
      O81    OG2D2 -0.7600   5
      O82    OG2D2 -0.7600   5
  [ bonds ]
      O81    C8
       H4    C4
       H7    C7
       C8    C7
       C8   O82
       C7    C5
       C7    O7
       C4    C3
       C4    C5
       H3    C3
       C3    C2
       C5    C6
       O7   HO7
       C6    H6
       C6    C1
       C2    H2
       C2    C1
       C1    H1
  [ impropers ]
       C8   O82   O81    C7

[ BZHE ]
; C8H10O1, 1-hydroxylethyl benzene, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1050   4
       H4    HGR61  0.1150   4
       C5   CG2R61 -0.0200   4
       C6   CG2R61 -0.1050   4
       H6    HGR61  0.1150   4
       C7    CG311  0.1400   5
       H7     HGA1  0.0900   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       C8    CG331 -0.2700   6
      H81     HGA3  0.0900   6
      H82     HGA3  0.0900   6
      H83     HGA3  0.0900   6
  [ bonds ]
      H81    C8
      H82    C8
       C1    H1
       C8   H83
       C8    C7
       H4    C4
       H7    C7
       C7    C5
       C7    O7
       C4    C5
       C4    C3
       H3    C3
       C5    C6
       C3    C2
       O7   HO7
       C6    H6
       C6    C1
       C2    C1
       C2    H2

[ BZMA ]
; C8H12N1, benzyl methyl ammonium, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1150   4
       H4    HGR61  0.1150   4
       C5   CG2R61  0.0000   4
       C6   CG2R61 -0.1150   5
       H6    HGR61  0.1150   5
       C7    CG324  0.2000   6
      H71     HGA2  0.0900   6
      H72     HGA2  0.0900   6
       N8    NG3P2 -0.5200   6
      H81     HGP2  0.3800   6
      H82     HGP2  0.3800   6
       C9    CG334  0.1100   6
      H91     HGA3  0.0900   6
      H92     HGA3  0.0900   6
      H93     HGA3  0.0900   6
  [ bonds ]
      H71    C7
      H93    C9
       C7    C5
       C7   H72
       C7    N8
       H4    C4
       C5    C4
       C5    C6
       C4    C3
       C3    H3
       C3    C2
       C1    C6
       C1    C2
       C1    H1
       C6    H6
       C2    H2
      H82    N8
       C9   H91
       C9    N8
       C9   H92
       N8   H81

[ C3 ]
; C3H6, Cyclopropane Model Compound
  [ atoms ]
       C1   CG3C31 -0.1800   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2   CG3C31 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3   CG3C31 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
  [ bonds ]
       C1    C2
       C2    C3
       C3    C1
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32

[ C34H ]
; C5H9N4, 2-methylamino-4-amino-pyrimidine, protonated, yxu
  [ atoms ]
       N1   NG2R61 -0.7500   1
       H1     HGP1  0.3200   1
       C2   CG2R64  0.8100   1
       N2    NG311 -0.5700   1
       H2   HGPAM1  0.4600   1
       N3   NG2R62 -0.6200   1
       C4   CG2R64  0.6100   1
       N4    NG2P1 -0.8000   1
      H41     HGP2  0.3800   1
      H42     HGP2  0.3800   1
       C5   CG2R61  0.0800   1
       H5    HGR61  0.0700   1
       C6   CG2R61  0.1800   1
       H6    HGR62  0.2000   1
       C7    CG331 -0.0200   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
  [ bonds ]
       N1    C2
       N1    C6
       N1    H1
       N3    C4
       C2    N2
       C2    N3
       N2    H2
       N2    C7
       C4    N4
       C4    C5
       N4   H41
       N4   H42
       C5    H5
       C5    C6
       C6    H6
       C7   H72
       C7   H71
       C7   H73

[ C36 ]
; C16H12O7, biphenyl with bridging O analog, peml.
  [ atoms ]
      CG1   CG2R61  0.2150   1
        O    OG301 -0.4300   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
      CZ1   CG2R61  0.0000   1
      CG2   CG2R61  0.2150   1
      CD3   CG2R61 -0.1150   1
      HD3    HGR61  0.1150   1
      CD4   CG2R61 -0.1150   1
      HD4    HGR61  0.1150   1
      CE3   CG2R61 -0.1150   1
      HE3    HGR61  0.1150   1
      CE4   CG2R61 -0.1150   1
      HE4    HGR61  0.1150   1
      CZ2   CG2R61  0.0000   1
       C1    CG2O5  0.3800   2
       O1    OG2D3 -0.4800   2
       C2    CG311  0.1700   2
       H2     HGA1  0.0900   2
      O2A    OG311 -0.6000   2
      H2A     HGP1  0.3200   2
      O2B    OG312 -0.8800   2
       C3    CG2O5  0.3800   3
       O3    OG2D3 -0.4800   3
       C4    CG311  0.1700   3
       H4     HGA1  0.0900   3
      O4A    OG311 -0.6000   3
      H4A     HGP1  0.3200   3
      O4B    OG312 -0.8800   3
  [ bonds ]
      CD1   CG1
      CG1   CD2
      CG1     O
      CD2   CE2
      CE2   CZ1
      CZ1   CE1
      CE1   CD1
      CG2   CD3
      CD3   CE3
      CE3   CZ2
      CZ2   CE4
      CE4   CD4
      CD4   CG2
      CG2     O
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD3   HD3
      CD4   HD4
      CE3   HE3
      CE4   HE4
      CZ1    C1
       C1    O1
       C1    C2
       C2    H2
       C2   O2A
      O2A   H2A
       C2   O2B
      CZ2    C3
       C3    O3
       C3    C4
       C4    H4
       C4   O4A
      O4A   H4A
       C4   O4B
  [ impropers ]
       C1   CZ1    C2    O1
       C3   CZ2    C4    O3

[ C37 ]
; C16H8O7, biphenyl analog, peml.
  [ atoms ]
      CG1   CG2R61  0.2150   1
        O    OG301 -0.4300   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
      CZ1   CG2R61  0.0000   1
      CG2   CG2R61  0.2150   1
      CD3   CG2R61 -0.1150   1
      HD3    HGR61  0.1150   1
      CD4   CG2R61 -0.1150   1
      HD4    HGR61  0.1150   1
      CE3   CG2R61 -0.1150   1
      HE3    HGR61  0.1150   1
      CE4   CG2R61 -0.1150   1
      HE4    HGR61  0.1150   1
      CZ2   CG2R61  0.0000   1
       C1    CG2O5  0.3800   2
       O1    OG2D3 -0.4800   2
       C2    CG2O3  0.6200   2
      O2A    OG2D2 -0.7600   2
      O2B    OG2D2 -0.7600   2
       C3    CG2O5  0.3800   3
       O3    OG2D3 -0.4800   3
       C4    CG2O3  0.6200   3
      O4A    OG2D2 -0.7600   3
      O4B    OG2D2 -0.7600   3
  [ bonds ]
      CD1   CG1
      CG1   CD2
      CG1     O
      CD2   CE2
      CE2   CZ1
      CZ1   CE1
      CE1   CD1
      CG2   CD3
      CD3   CE3
      CE3   CZ2
      CZ2   CE4
      CE4   CD4
      CD4   CG2
      CG2     O
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD3   HD3
      CD4   HD4
      CE3   HE3
      CE4   HE4
      CZ1    C1
       C1    O1
       C1    C2
       C2   O2A
       C2   O2B
      CZ2    C3
       C3    O3
       C3    C4
       C4   O4A
       C4   O4B
  [ impropers ]
       C1    C2   CZ1    O1
       C2   O2B   O2A    C1
       C3    C4   CZ2    O3
       C4   O4B   O4A    C3

[ C3C ]
; C14H8O5
  [ atoms ]
      CG1   CG2R61  0.2150   1
        O    OG301 -0.4300   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
      CZ1   CG2R61 -0.1000   1
      CG2   CG2R61  0.2150   1
      CD3   CG2R61 -0.1150   1
      HD3    HGR61  0.1150   1
      CD4   CG2R61 -0.1150   1
      HD4    HGR61  0.1150   1
      CE3   CG2R61 -0.1150   1
      HE3    HGR61  0.1150   1
      CE4   CG2R61 -0.1150   1
      HE4    HGR61  0.1150   1
      CZ2   CG2R61 -0.1000   1
       C1    CG2O3  0.6200   2
      O1A    OG2D2 -0.7600   2
      O1B    OG2D2 -0.7600   2
       C2    CG2O3  0.6200   3
      O2A    OG2D2 -0.7600   3
      O2B    OG2D2 -0.7600   3
  [ bonds ]
      CD1   CG1
      CG1   CD2
      CG1     O
      CD2   CE2
      CE2   CZ1
      CZ1   CE1
      CE1   CD1
      CG2   CD3
      CD3   CE3
      CE3   CZ2
      CZ2   CE4
      CE4   CD4
      CD4   CG2
      CG2     O
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
      CD3   HD3
      CD4   HD4
      CE3   HE3
      CE4   HE4
      CZ1    C1
       C1   O1A
       C1   O1B
      CZ2    C2
       C2   O2A
       C2   O2B
  [ impropers ]
       C1   O1B   O1A   CZ1
       C2   O2B   O2A   CZ2

[ CA ]
; C24H39O5, Cholic Acid, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG311  0.1400  13
      H12     HGA1  0.0900  13
      O12    OG311 -0.6500  13
     H12'     HGP1  0.4200  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
       CD    CG2O3  0.5200  24
      OE1    OG2D2 -0.7600  24
      OE2    OG2D2 -0.7600  24
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12   H12
      C12   O12
      O12  H12'
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CD
       CD   OE1
       CD   OE2
  [ impropers ]
       CD   OE2   OE1   C23

[ CALD ]
; C2H3ClO, Chloroacetaldehyde
  [ atoms ]
        O    OG2D1 -0.4000   1
        C    CG2O4  0.2000   1
       CB    CG321 -0.0300   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CL    CLGA1 -0.0400   1
       HA    HGR52  0.0900   1
  [ bonds ]
       HA     C
        C    CB
       CB   HB1
       CB   HB2
       CB    CL
        C     O
  [ impropers ]
        C    CB     O    HA

[ CBHH ]
; C4H6N4O2, glycoluril, jing
  [ atoms ]
       C1   CG3RC1  0.2900   1
       H1     HGA1  0.0900   1
       C2   CG3RC1  0.2900   1
       H2     HGA1  0.0900   1
       N3   NG2R53 -0.4800   1
       H3     HGP1  0.3400   1
       N4   NG2R53 -0.4800   1
       H4     HGP1  0.3400   1
       N5   NG2R53 -0.4800   1
       H5     HGP1  0.3400   1
       N6   NG2R53 -0.4800   1
       H6     HGP1  0.3400   1
       C7   CG2R53  0.3600   1
       C8   CG2R53  0.3600   1
       O9    OG2D1 -0.4600   1
      O10    OG2D1 -0.4600   1
  [ bonds ]
       C1    H1
       C1    C2
       C1    N3
       C1    N5
       C2    H2
       C2    N4
       C2    N6
       N3    H3
       N3    C7
       N4    H4
       N4    C7
       N5    H5
       N5    C8
       N6    H6
       N6    C8
       C7    O9
       C8   O10
  [ impropers ]
       C7    N3    N4    O9
       C8    N5    N6   O10

[ CBU ]
; C4H8, cyclobutane, lsk & kevo
  [ atoms ]
       C1   CG3C41 -0.1800   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2   CG3C41 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3   CG3C41 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4   CG3C41 -0.1800   4
      H41     HGA2  0.0900   4
      H42     HGA2  0.0900   4
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C1
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42

[ CDCA ]
; C24H39O4, CHENODEOXYCHOLIC ACID, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
       CD    CG2O3  0.5200  24
      OE1    OG2D2 -0.7600  24
      OE2    OG2D2 -0.7600  24
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CD
       CD   OE1
       CD   OE2
  [ impropers ]
       CD   OE2   OE1   C23

[ CENA ]
; C10H14N2, 1-(3-pyrrolyl)-N-(3-cyclopentenyl)-methyl amine, yxu
  [ atoms ]
       N9   NG2R51 -0.3800   1
       H9     HGP1  0.3900   1
       C8   CG2R51 -0.0400   1
       H8    HGR52  0.1600   1
       C7   CG2R51 -0.1100   1
       C5   CG2R51 -0.2500   1
       H5    HGR51  0.1300   1
       C4   CG2R51 -0.0400   1
       H4    HGR52  0.1400   1
      C10    CG321  0.0300   1
     H101     HGA2  0.0900   1
     H102     HGA2  0.0900   1
      N11    NG311 -0.7800   1
      H11   HGPAM1  0.3600   1
      C12   CG3C51  0.1200   1
      H12     HGA1  0.0900   1
      C13   CG3C52 -0.1800   2
     H131     HGA2  0.0900   2
     H132     HGA2  0.0900   2
      C14   CG3C52 -0.1800   3
     H141     HGA2  0.0900   3
     H142     HGA2  0.0900   3
      C15   CG2R51 -0.2000   4
      H15    HGR51  0.2600   4
      C16   CG2R51 -0.2400   4
      H16    HGR51  0.1800   4
  [ bonds ]
      H12   C12
     H132   C13
      H11   N11
      C12   N11
      C12   C13
      C12   C16
      N11   C10
      C13  H131
      C13   C14
     H141   C14
       H5    C5
       H4    C4
       C5    C4
       C5    C7
       C4    N9
      C14  H142
      C14   C15
       C7   C10
       C7    C8
      C16   H16
      C16   C15
       N9    C8
       N9    H9
      C10  H101
      C10  H102
       C8    H8
      C15   H15

[ CHOL ]
; C5H14NO, choline
  [ atoms ]
        N    NG3P0 -0.6000   1
       C1    CG324 -0.1000   1
       C2    CG334 -0.3500   1
       C3    CG334 -0.3500   1
       C4    CG334 -0.3500   1
      H11     HGP5  0.2500   1
      H12     HGP5  0.2500   1
      H21     HGP5  0.2500   1
      H22     HGP5  0.2500   1
      H23     HGP5  0.2500   1
      H31     HGP5  0.2500   1
      H32     HGP5  0.2500   1
      H33     HGP5  0.2500   1
      H41     HGP5  0.2500   1
      H42     HGP5  0.2500   1
      H43     HGP5  0.2500   1
       C5    CG321  0.0500   2
      H51     HGA2  0.0900   2
      H52     HGA2  0.0900   2
      OH1    OG311 -0.6500   2
      HO1     HGP1  0.4200   2
  [ bonds ]
        N    C1
        N    C2
        N    C3
        N    C4
       C1   H11
       C1   H12
       C1    C5
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33
       C4   H41
       C4   H42
       C4   H43
       C5   H51
       C5   H52
       C5   OH1
      OH1   HO1

[ CHON ]
; C6H10O, cyclohexanone, yapol
  [ atoms ]
       O1    OG2D3 -0.4800   1
       C1    CG2O5  0.4000   1
       C6    CG321 -0.1400   1
       C2    CG321 -0.1400   1
      H6A     HGA2  0.0900   1
      H6B     HGA2  0.0900   1
      H2A     HGA2  0.0900   1
      H2B     HGA2  0.0900   1
       C3    CG321 -0.1800   2
      H3A     HGA2  0.0900   2
      H3B     HGA2  0.0900   2
       C4    CG321 -0.1800   3
      H4A     HGA2  0.0900   3
      H4B     HGA2  0.0900   3
       C5    CG321 -0.1800   4
      H5A     HGA2  0.0900   4
      H5B     HGA2  0.0900   4
  [ bonds ]
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C3   H3A
       C3   H3B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   H5A
       C5   H5B
       C5    C6
       C6   H6A
       C6   H6B
       C6    C1
       O1    C1
  [ impropers ]
       C1    C2    C6    O1

[ CHXE ]
; C6H10, cyclohexene, kevo
  [ atoms ]
       C1    CG321 -0.1800   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG321 -0.1800   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3    CG321 -0.1800   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG321 -0.1800   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5    CG2D1 -0.1500   1
       H5     HGA4  0.1500   1
       C6    CG2D1 -0.1500   1
       H6     HGA4  0.1500   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C1
       C6    H6
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5    H5

[ CINL ]
; C8H6N2, Cinnoline, erh
  [ atoms ]
       N1   NG2R62 -0.5000   1
       N2   NG2R62 -0.4500   1
       C3   CG2R61  0.3500   1
       H3    HGR62  0.0700   1
       C4   CG2R61 -0.1600   1
       H4    HGR61  0.1800   1
       C5   CG2R61  0.0000   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1600   1
       H9    HGR61  0.1800   1
      C10   CG2R61  0.4900   1
  [ bonds ]
       N1    N2
       N2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C5   C10
       N1   C10
       C3    H3
       C4    H4
       C6    H6
       C7    H7
       C8    H8
       C9    H9

[ CLET ]
; C2H5Cl, chloroethane, adm jr.
  [ atoms ]
       C1    CG321  0.0700   1
     CL11    CLGA1 -0.1000   1
      H12     HGA2  0.1400   1
      H13     HGA2  0.1400   1
       C2    CG331 -0.5200   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
       C1  CL11
       C1   H12
       C1   H13
       C1    C2
       C2   H21
       C2   H22
       C2   H23

[ CLM1 ]
; C11H18O, cholesterol analog with only rings 1 and 2
  [ atoms ]
       C1    CG311  0.1400   1
       O1    OG311 -0.6500   1
      HO1     HGP1  0.4200   1
       H1     HGA1  0.0900   1
       C2    CG321 -0.1800   1
       H2     HGA2  0.0900   1
      H2'     HGA2  0.0900   1
       C3    CG2D1  0.0000   1
      C15    CG301  0.0000   1
      C16    CG321 -0.1800   1
      H16     HGA2  0.0900   1
     H16'     HGA2  0.0900   1
      C17    CG321 -0.1800   1
      H17     HGA2  0.0900   1
     H17'     HGA2  0.0900   1
     CC15    CG331 -0.2700   1
     H151     HGA3  0.0900   1
     H152     HGA3  0.0900   1
     H153     HGA3  0.0900   1
       C4    CG2D1 -0.1500   2
       H4     HGA4  0.1500   2
       C5    CG321 -0.1800   2
       H5     HGA2  0.0900   2
      H5'     HGA2  0.0900   2
       C6    CG321 -0.1800   2
       H6     HGA2  0.0900   2
      H6'     HGA2  0.0900   2
      C14    CG321 -0.1800   2
      H14     HGA2  0.0900   2
     H14'     HGA2  0.0900   2
  [ bonds ]
       C1    C2
       C2    C3
       C3   C15
      C15   C16
      C16   C17
      C17    C1
       C1    O1
       O1   HO1
       C1    H1
       C2    H2
       C2   H2'
      C15  CC15
     CC15  H151
     CC15  H152
     CC15  H153
      C16   H16
      C16  H16'
      C17   H17
      C17  H17'
       C3    C4
       C4    C5
       C5    C6
       C6   C14
      C14   C15
       C4    H4
       C5    H5
       C5   H5'
       C6    H6
       C6   H6'
      C14   H14
      C14  H14'

[ CLNS ]
; C20H32O, cholesterol with sidechain beyond c18(c20) omitted
  [ atoms ]
       C1    CG311  0.1400   1
       O1    OG311 -0.6500   1
      HO1     HGP1  0.4200   1
       H1     HGA1  0.0900   1
       C2    CG321 -0.1800   1
       H2     HGA2  0.0900   1
      H2'     HGA2  0.0900   1
       C3    CG2D1  0.0000   1
       C4    CG2D1 -0.1500   1
       H4     HGA4  0.1500   1
       C5    CG321 -0.1800   1
       H5     HGA2  0.0900   1
      H5'     HGA2  0.0900   1
       C6    CG311 -0.0900   1
       H6     HGA1  0.0900   1
       C7   CG3RC1 -0.0900   2
       H7     HGA1  0.0900   2
       C8   CG3C52 -0.1800   2
       H8     HGA2  0.0900   2
      H8'     HGA2  0.0900   2
       C9   CG3C52 -0.1800   2
       H9     HGA2  0.0900   2
      H9'     HGA2  0.0900   2
      C10   CG3C51 -0.0900   2
      H10     HGA1  0.0900   2
      C11   CG3RC1  0.0000   2
     CC11    CG331 -0.2700   3
     H111     HGA3  0.0900   3
     H112     HGA3  0.0900   3
     H113     HGA3  0.0900   3
      C12    CG321 -0.1800   3
      H12     HGA2  0.0900   3
     H12'     HGA2  0.0900   3
      C13    CG321 -0.1800   3
      H13     HGA2  0.0900   3
     H13'     HGA2  0.0900   3
      C14    CG311 -0.0900   3
      H14     HGA1  0.0900   3
      C15    CG301  0.0000   3
     CC15    CG331 -0.2700   4
     H151     HGA3  0.0900   4
     H152     HGA3  0.0900   4
     H153     HGA3  0.0900   4
      C16    CG321 -0.1800   4
      H16     HGA2  0.0900   4
     H16'     HGA2  0.0900   4
      C17    CG321 -0.1800   4
      H17     HGA2  0.0900   4
     H17'     HGA2  0.0900   4
      C18    CG331 -0.2700   4
     H181     HGA3  0.0900   4
     H182     HGA3  0.0900   4
     H183     HGA3  0.0900   4
  [ bonds ]
       C1    O1
       C1    H1
       C1    C2
       O1   HO1
       C2    C3
       C2    H2
       C2   H2'
       C3    C4
       C4    C5
       C4    H4
       C5    C6
       C5    H5
       C5   H5'
       C6    C7
       C6    H6
       C7    C8
       C7    H7
       C8    C9
       C8    H8
       C8   H8'
       C9   C10
       C9    H9
       C9   H9'
      C10   C18
      C10   C11
      C10   H10
      C11  CC11
      C11    C7
      C11   C12
     CC11  H111
     CC11  H112
     CC11  H113
      C12   C13
      C12   H12
      C12  H12'
      C13   C14
      C13   H13
      C13  H13'
      C14   C15
      C14    C6
      C14   H14
      C15   C16
      C15    C3
      C15  CC15
     CC15  H151
     CC15  H152
     CC15  H153
      C16   C17
      C16   H16
      C16  H16'
      C17    C1
      C17   H17
      C17  H17'
      C18  H181
      C18  H182
      C18  H183

[ CLOL ]
; C27H46O, cholesterol (name to avoid conflict with choline)
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG2D1  0.0000   3
       C6    CG2D1 -0.1500   3
       H6     HGA4  0.1500   3
       C7    CG321 -0.1800   4
      H7A     HGA2  0.0900   4
      H7B     HGA2  0.0900   4
       C8    CG311 -0.0900   5
       H8     HGA1  0.0900   5
      C14   CG3RC1 -0.0900   6
      H14     HGA1  0.0900   6
      C15   CG3C52 -0.1800   7
     H15A     HGA2  0.0900   7
     H15B     HGA2  0.0900   7
      C16   CG3C52 -0.1800   8
     H16A     HGA2  0.0900   8
     H16B     HGA2  0.0900   8
      C17   CG3C51 -0.0900   9
      H17     HGA1  0.0900   9
      C13   CG3RC1  0.0000  10
      C18    CG331 -0.2700  11
     H18A     HGA3  0.0900  11
     H18B     HGA3  0.0900  11
     H18C     HGA3  0.0900  11
      C12    CG321 -0.1800  12
     H12A     HGA2  0.0900  12
     H12B     HGA2  0.0900  12
      C11    CG321 -0.1800  13
     H11A     HGA2  0.0900  13
     H11B     HGA2  0.0900  13
       C9    CG311 -0.0900  14
       H9     HGA1  0.0900  14
      C10    CG301  0.0000  15
      C19    CG331 -0.2700  16
     H19A     HGA3  0.0900  16
     H19B     HGA3  0.0900  16
     H19C     HGA3  0.0900  16
       C1    CG321 -0.1800  17
      H1A     HGA2  0.0900  17
      H1B     HGA2  0.0900  17
       C2    CG321 -0.1800  18
      H2A     HGA2  0.0900  18
      H2B     HGA2  0.0900  18
      C20    CG311 -0.0900  19
      H20     HGA1  0.0900  19
      C21    CG331 -0.2700  20
     H21A     HGA3  0.0900  20
     H21B     HGA3  0.0900  20
     H21C     HGA3  0.0900  20
      C22    CG321 -0.1800  21
     H22A     HGA2  0.0900  21
     H22B     HGA2  0.0900  21
      C23    CG321 -0.1800  22
     H23A     HGA2  0.0900  22
     H23B     HGA2  0.0900  22
      C24    CG321 -0.1800  23
     H24A     HGA2  0.0900  23
     H24B     HGA2  0.0900  23
      C25    CG311 -0.0900  24
      H25     HGA1  0.0900  24
      C26    CG331 -0.2700  25
     H26A     HGA3  0.0900  25
     H26B     HGA3  0.0900  25
     H26C     HGA3  0.0900  25
      C27    CG331 -0.2700  26
     H27A     HGA3  0.0900  26
     H27B     HGA3  0.0900  26
     H27C     HGA3  0.0900  26
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C2
       C2   H2A
       C2   H2B
       C2    C1
       C1   H1A
       C1   H1B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   C10
      C10    C1
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
       C5    C6
       C6    H6
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24  H24A
      C24  H24B
      C24   C25
      C25   H25
      C25   C26
      C26  H26A
      C26  H26B
      C26  H26C
      C25   C27
      C27  H27A
      C27  H27B
      C27  H27C

[ CMBZ ]
; C9H10O3, carboxyhydroxymethyl benzene, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.0700   4
       H4    HGR61  0.1150   4
       C5   CG2R61 -0.0900   4
       C6   CG2R61 -0.0700   4
       H6    HGR61  0.1150   4
       C7    CG311  0.1400   5
       H7     HGA1  0.0900   5
       O7    OG311 -0.6500   5
      H7O     HGP1  0.4200   5
       O8    OG2D1 -0.6300   6
       C8    CG2O2  0.8600   6
       O9    OG302 -0.4900   6
       C9    CG331 -0.0100   6
      H91     HGA3  0.0900   6
      H92     HGA3  0.0900   6
      H93     HGA3  0.0900   6
  [ bonds ]
      H93    C9
      H91    C9
       O8    C8
       C9   H92
       C9    O9
      H7O    O7
       C8    O9
       C8    C7
       O7    C7
       H4    C4
       C7    C5
       C7    H7
       C4    C5
       C4    C3
       C5    C6
       H3    C3
       C3    C2
       C6    H6
       C6    C1
       C2    C1
       C2    H2
       C1    H1
  [ impropers ]
       C8    C7    O8    O9

[ CO2 ]
; CO2, Carbon Dioxide, John Straub
  [ atoms ]
        C    CG2O7  0.6000   1
      OC1    OG2D5 -0.3000   1
      OC2    OG2D5 -0.3000   1
  [ bonds ]
      OC1     C
      OC2     C

[ CO3 ]
; CO3, ionized carbonate, adm jr., aug 2001
  [ atoms ]
       C1    CG2O6  1.4200   1
       O1    OG2D2 -1.1400   1
       O2    OG2D2 -1.1400   1
       O3    OG2D2 -1.1400   1
  [ bonds ]
       C1    O1
       C1    O2
       C1    O3
  [ impropers ]
       C1    O1    O2    O3

[ CO31 ]
; CHO3, bicarbonate, xxwy & kevo
  [ atoms ]
        C    CG2O6  0.6900   0
       H3     HGP1  0.4300   0
       O1    OG2D2 -0.7600   0
       O2    OG2D2 -0.7600   0
       O3    OG311 -0.6000   0
  [ bonds ]
        C    O1
        C    O2
        C    O3
       O3    H3
  [ impropers ]
        C    O1    O2    O3

[ CONA ]
; C6H11N1O1, 3-methylamino-1,2-epoxycyclopentene, yxu
  [ atoms ]
       C1    CG331 -0.0600   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       N2    NG311 -0.7800   1
       H2   HGPAM1  0.3600   1
       C3   CG3C51  0.1200   1
       H3     HGA1  0.0900   1
       C4   CG3RC1 -0.0800   1
       H4     HGA1  0.0900   1
       O4   OG3C31 -0.2500   1
       C5   CG3RC1  0.1500   1
       H5     HGA1  0.0900   1
       C6   CG3C52 -0.1800   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C7   CG3C52 -0.1800   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
  [ bonds ]
      H11    C1
      H12    C1
       C6   H62
       C6   H61
       C1   H13
       C1    N2
       H2    N2
       N2    C3
       H4    C4
       C3    H3
       C3    C4
       C3    C7
       C4    O4
       C4    C5
      H71    C7
       C7   H72
       C7    C6
       O4    C5
       C5    H5
       C5    C6

[ CPDE ]
; C5H6, cyclopentadiene, kevo
  [ atoms ]
       C1   CG3C52  0.1000   0
      H11     HGA2  0.0900   0
      H12     HGA2  0.0900   0
       C2   CG2R51 -0.3600   0
       H2    HGR51  0.2200   0
       C3   CG2R51 -0.2200   0
       H3    HGR51  0.2200   0
       C4   CG2R51 -0.2200   0
       H4    HGR51  0.2200   0
       C5   CG2R51 -0.3600   0
       H5    HGR51  0.2200   0
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C1
       C1   H11
       C1   H12
       C2    H2
       C3    H3
       C4    H4
       C5    H5

[ CPEA ]
; C5H10N1O1, 5-hydroxyl-cyclopenten-3-yl ammonium, yxu
  [ atoms ]
       N6    NG3P3 -0.3200   1
      H61     HGP2  0.3000   1
      H62     HGP2  0.3000   1
      H63     HGP2  0.3000   1
       C1   CG3C53  0.3300   1
       H1     HGA1  0.0900   1
       C2   CG3C52 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3   CG3C51  0.1400   3
       H3     HGA1  0.0900   3
       O3    OG311 -0.6500   3
      H3O     HGP1  0.4200   3
       C4   CG2R51 -0.2000   4
       H4    HGR51  0.2600   4
       C5   CG2R51 -0.2400   4
       H5    HGR51  0.1800   4
  [ bonds ]
       H5    C5
       H4    C4
       C5    C4
       C5    C1
       C4    C3
       H1    C1
       C1    C2
       C1    N6
      H22    C2
      H3O    O3
       C3    O3
       C3    C2
       C3    H3
      H63    N6
      H62    N6
       C2   H21
       N6   H61

[ CPEN ]
; C5H10, cyclopentane, adm jr.
  [ atoms ]
       C1   CG3C52 -0.1800   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2   CG3C52 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3   CG3C52 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4   CG3C52 -0.1800   4
      H41     HGA2  0.0900   4
      H42     HGA2  0.0900   4
       C5   CG3C52 -0.1800   5
      H51     HGA2  0.0900   5
      H52     HGA2  0.0900   5
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C1
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52

[ CPOA ]
; C5H10N1O1, epoxycyclopenten-3-yl ammonium, yxu
  [ atoms ]
       N6    NG3P3 -0.3400   1
      H61     HGP2  0.3100   1
      H62     HGP2  0.3100   1
      H63     HGP2  0.3100   1
       C1   CG3C53  0.3200   1
       H1     HGA1  0.0900   1
       C2   CG3C52 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3   CG3C52 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4   CG3RC1  0.1600   4
       H4     HGA1  0.0900   4
       O4   OG3C31 -0.2500   4
       C5   CG3RC1 -0.0900   4
       H5     HGA1  0.0900   4
  [ bonds ]
      H21    C2
      H32    C3
      H31    C3
       C3    C2
       C3    C4
      H61    N6
       C2   H22
       C2    C1
       N6   H62
       N6    C1
       N6   H63
       C1    H1
       C1    C5
       C4    H4
       C4    O4
       C4    C5
       O4    C5
       C5    H5

[ CRBZ ]
; C12H9N, Carbazole, erh
  [ atoms ]
       C1   CG2R61 -0.1800   1
       H1    HGR61  0.1800   1
       C2   CG2R61 -0.1800   1
       H2    HGR61  0.1800   1
       C3   CG2R61 -0.1800   1
       H3    HGR61  0.1800   1
       C4   CG2R61 -0.2700   1
       H4    HGR61  0.2700   1
       C5   CG2R67 -0.2000   1
       C6   CG2R67 -0.2000   1
       C7   CG2R61 -0.2700   1
       H7    HGR61  0.2700   1
       C8   CG2R61 -0.1800   1
       H8    HGR61  0.1800   1
       C9   CG2R61 -0.1800   1
       H9    HGR61  0.1800   1
      C10   CG2R61 -0.1800   1
      H10    HGR61  0.1800   1
      C11   CG2RC0  0.2000   1
      N12   NG2R51 -0.3000   1
      H12     HGP1  0.3000   1
      C13   CG2RC0  0.2000   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   N12
      N12   C13
      C13    C1
       C5   C13
       C6   C11
       C1    H1
       C2    H2
       C3    H3
       C4    H4
       C7    H7
       C8    H8
       C9    H9
      C10   H10
      N12   H12

[ CUME ]
; C9H12, Cumene (aka. isopropylbenzene), Olgun Guvench
  [ atoms ]
      CA1   CG2R61 -0.1150   1
      HA1    HGR61  0.1150   1
      CA2   CG2R61 -0.1150   2
      HA2    HGR61  0.1150   2
      CA3   CG2R61 -0.1150   3
      HA3    HGR61  0.1150   3
      CA4   CG2R61  0.0000   4
      CA5   CG2R61 -0.1150   5
      HA5    HGR61  0.1150   5
      CA6   CG2R61 -0.1150   6
      HA6    HGR61  0.1150   6
       C4    CG311 -0.0900   7
      H41     HGA1  0.0900   7
       C3    CG331 -0.2700   8
      H31     HGA3  0.0900   8
      H32     HGA3  0.0900   8
      H33     HGA3  0.0900   8
       C5    CG331 -0.2700   9
      H51     HGA3  0.0900   9
      H52     HGA3  0.0900   9
      H53     HGA3  0.0900   9
  [ bonds ]
      CA1   HA1
      CA1   CA2
      CA2   HA2
      CA3   HA3
      CA3   CA4
      CA5   HA5
      CA5   CA6
      CA6   HA6
      CA6   CA1
      CA4   CA5
      CA2   CA3
       C3   H31
       C3   H32
       C3   H33
      CA4    C4
       C3    C4
       C4   H41
       C4    C5
       C5   H51
       C5   H52
       C5   H53

[ CYBZ ]
; C8H7N1, cyanomethylbenzene, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1050   4
       H4    HGR61  0.1150   4
       C5   CG2R61 -0.0200   4
       C6   CG2R61 -0.1050   4
       H6    HGR61  0.1150   4
       C7    CG321 -0.0800   5
      H71     HGA2  0.0900   5
      H72     HGA2  0.0900   5
       C8    CG1N1  0.3600   5
       N9    NG1T1 -0.4600   5
  [ bonds ]
       H2    C2
       C1    C2
       C1    C6
       C2    C3
       H6    C6
       C6    C5
       C3    H3
       C3    C4
       C5    C4
       C5    C7
       C4    H4
      H72    C7
       N9    C8
       C8    C7
       C7   H71
       H1    C1

[ CYIN ]
; C9H6N2, 5-cyanoindole, alr
  [ atoms ]
       N1   NG2R51 -0.4500   1
       H1     HGP1  0.3700   1
       C2   CG2RC0  0.2300   1
       C3   CG2R61 -0.2900   1
       H3    HGR61  0.1700   1
       C4   CG2R61 -0.1300   1
       H4    HGR61  0.1600   1
       C5   CG2R61 -0.0800   1
       C6   CG2R61 -0.2800   1
       H6    HGR61  0.2000   1
       C7   CG2RC0  0.2600   1
       C8   CG2R51 -0.4000   1
       H8    HGR51  0.1800   1
       C9   CG2R51 -0.0200   1
       H9    HGR52  0.1600   1
      C10    CG1N1  0.3900   1
      N10    NG1T1 -0.4700   1
  [ bonds ]
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C7    C2
       C8    C9
       C9    N1
       N1    H1
       C3    H3
       C4    H4
       C5   C10
      C10   N10
       C6    H6
       C8    H8
       C9    H9

[ CYPE ]
; C5H8, cyclopentene abar & rima
  [ atoms ]
       C1   CG2R51 -0.1200   1
       H1    HGR51  0.1200   1
       C2   CG2R51 -0.1200   1
       H2    HGR51  0.1200   1
       C3   CG3C52 -0.1800   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4   CG3C52 -0.1800   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C52 -0.1800   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       C1    C2
       C1    C5
       C1    H1
       C2    C3
       C2    H2
       C3    C4
       C3   H31
       C3   H32
       C4    C5
       C4   H41
       C4   H42
       C5   H51
       C5   H52

[ DBGA ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
      CC3    CG321  0.0800  25
     HC3A     HGA2  0.0900  25
     HC3B     HGA2  0.0900  25
       CG    CG2O2  0.9000  25
      OG1    OG2D1 -0.6300  25
      OG2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
       CY   CG2R61  0.0000  25
      CJ1   CG2R61 -0.1150  25
      HJ1    HGR61  0.1150  25
      CJ2   CG2R61 -0.1150  25
      HJ2    HGR61  0.1150  25
      CK1   CG2R61 -0.1150  25
      HK1    HGR61  0.1150  25
      CK2   CG2R61 -0.1150  25
      HK2    HGR61  0.1150  25
       CQ   CG2R61 -0.1150  25
       HQ    HGR61  0.1150  25
       CN    CG321 -0.2200  25
      HN1     HGA2  0.0900  25
      HN2     HGA2  0.0900  25
       CZ   CG2R61  0.0000  25
      CD1   CG2R61 -0.1150  25
      HD1    HGR61  0.1150  25
      CD2   CG2R61 -0.1150  25
      HD2    HGR61  0.1150  25
      CE1   CG2R61 -0.1150  25
      HE1    HGR61  0.1150  25
      CE2   CG2R61 -0.1150  25
      HE2    HGR61  0.1150  25
       CP   CG2R61 -0.1150  25
       HP    HGR61  0.1150  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG   OG1
       CG   OG2
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
      OG2    CN
       CN   HN1
       CN   HN2
       CN    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3   OG1   OG2

[ DBRE ]
; C2H4Br2, 1,1-dibromoethane, adm jr.
  [ atoms ]
       C1    CG311  0.1000   1
     BR11    BRGA2 -0.0400   1
     BR12    BRGA2 -0.0400   1
      H13     HGA1  0.2200   1
       C2    CG331 -0.5100   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
       C1  BR11
       C1  BR12
       C1   H13
       C1    C2
       C2   H21
       C2   H22
       C2   H23

[ DCA ]
; C24H39O4, deoxycholic acid(DCA), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG321 -0.1800   5
      H7A     HGA2  0.0900   5
      H7B     HGA2  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG311  0.1400  13
      H12     HGA1  0.0900  13
      O12    OG311 -0.6500  13
     H12'     HGP1  0.4200  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
       CD    CG2O3  0.5200  24
      OE1    OG2D2 -0.7600  24
      OE2    OG2D2 -0.7600  24
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12   H12
      C12   O12
      O12  H12'
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CD
       CD   OE1
       CD   OE2
  [ impropers ]
       CD   OE2   OE1   C23

[ DCLE ]
; C2H4Cl2, 1,1-dichloroethane, adm jr.
  [ atoms ]
       C1    CG311  0.1200   1
     CL11    CLGA1 -0.0400   1
     CL12    CLGA1 -0.0400   1
      H13     HGA1  0.2200   1
       C2    CG331 -0.5300   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
       C1  CL11
       C1  CL12
       C1   H13
       C1    C2
       C2   H21
       C2   H22
       C2   H23

[ DECB ]
; C5H11NO2, diethyl carbamate, kevo & xxwy
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG321  0.0500   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       N3    NG2S1 -0.3800   1
       H3     HGP1  0.3200   1
       C4    CG2O6  0.2000   1
      O41    OG2D1 -0.3900   1
      O42    OG302 -0.3200   1
       C5    CG321  0.1600   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C6    CG331 -0.2700   1
      H61     HGA3  0.0900   1
      H62     HGA3  0.0900   1
      H63     HGA3  0.0900   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2   H21
       C2   H22
       C2    N3
       N3    H3
       N3    C4
       C4   O41
       C4   O42
      O42    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6   H63
  [ impropers ]
       C4    N3   O41   O42

[ DEDS ]
; C4H10S2, diethyldisulfide, adm jr.
  [ atoms ]
       H1     HGA2  0.0900   1
       H2     HGA2  0.0900   1
      CM1    CG321 -0.1000   1
       S2    SG301 -0.0800   1
       S3    SG301 -0.0800   2
      CM4    CG321 -0.1000   2
       H4     HGA2  0.0900   2
       H5     HGA2  0.0900   2
      CM0    CG331 -0.2700   3
      H01     HGA3  0.0900   3
      H02     HGA3  0.0900   3
      H03     HGA3  0.0900   3
      CM5    CG331 -0.2700   4
      H51     HGA3  0.0900   4
      H52     HGA3  0.0900   4
      H53     HGA3  0.0900   4
  [ bonds ]
       H1   CM1
       H2   CM1
      CM1   CM0
      CM1    S2
       S2    S3
       S3   CM4
      CM4    H4
      CM4    H5
      CM4   CM5
      CM0   H01
      CM0   H02
      CM0   H03
      CM5   H51
      CM5   H52
      CM5   H53

[ DETE ]
; C4H10O, Diethylether, viv 2006
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG321 -0.0100   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       O3    OG301 -0.3400   2
       C4    CG321 -0.0100   2
      H41     HGA2  0.0900   2
      H42     HGA2  0.0900   2
       C5    CG331 -0.2700   3
      H51     HGA3  0.0900   3
      H52     HGA3  0.0900   3
      H53     HGA3  0.0900   3
  [ bonds ]
       C1    C2
       C2    O3
       O3    C4
       C4    C5
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C5   H53

[ DFET ]
; C2H4F2, difluoroethane, adm jr., 4/99
  [ atoms ]
      H13     HGA3  0.0900   1
       C1    CG331 -0.2300   1
       C2    CG312  0.2400   1
      H21     HGA7  0.1000   1
      F22     FGA2 -0.1900   1
      F23     FGA2 -0.1900   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2   F23
       C2   F22
       C2   H21

[ DH3T ]
; C4H8N2S, 5,6-dihydro-4H-1,3-thiazin-2-amine, fylin
  [ atoms ]
       S1    SG311 -0.2900   1
       C2    CG2N2  0.5600   1
       N3    NG321 -0.9600   1
      H31   HGPAM2  0.4300   1
      H32   HGPAM2  0.4300   1
       N4    NG2D1 -0.6000   1
       C5    CG321  0.0200   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C6    CG321 -0.1800   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C7    CG321  0.0500   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
  [ bonds ]
       S1    C2
       S1    C7
       C2    N3
       C2    N4
       N3   H31
       N3   H32
       N4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6    C7
       C7   H71
       C7   H72
  [ impropers ]
       C2    N4    N3    S1

[ DIHE ]
; C7H12, 2,5-diheptene, adm jr.
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG2D1 -0.1500   2
      H21     HGA4  0.1500   2
       C3    CG2D1 -0.1500   3
      H31     HGA4  0.1500   3
       C4    CG321 -0.1800   4
      H41     HGA2  0.0900   4
      H42     HGA2  0.0900   4
       C5    CG2D1 -0.1500   5
      H51     HGA4  0.1500   5
       C6    CG2D1 -0.1500   6
      H61     HGA4  0.1500   6
       C7    CG331 -0.2700   7
      H71     HGA3  0.0900   7
      H72     HGA3  0.0900   7
      H73     HGA3  0.0900   7
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2   H21
       C2    C3
       C3   H31
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5    C6
       C6   H61
       C6    C7
       C7   H71
       C7   H72
       C7   H73

[ DIOL ]
; C3H6O2, 1,3-Dioxolane, erh
  [ atoms ]
       O1   OG3C51 -0.4000   1
       C2   CG3C52  0.1600   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       O3   OG3C51 -0.4000   1
       C4   CG3C52  0.0500   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C52  0.0500   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       O1    C2
       C2    O3
       O3    C4
       C4    C5
       C5    O1
       C2   H21
       C2   H22
       C4   H41
       C4   H42
       C5   H51
       C5   H52

[ DIOX ]
; C4H8O2, dioxane14
  [ atoms ]
       O1   OG3C61 -0.4000   1
       C2    CG321  0.0200   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3    CG321  0.0200   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       O4   OG3C61 -0.4000   1
       C5    CG321  0.0200   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C6    CG321  0.0200   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
  [ bonds ]
       O1    C2
       C2    C3
       C3    O4
       O4    C5
       C5    C6
       C6    O1
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C6   H61
       C6   H62
       C5   H51
       C5   H52

[ DIPE ]
; C5H8, 1,4-dipentene, adm jr.
  [ atoms ]
       C1    CG2D2 -0.4200   1
      H11     HGA5  0.2100   1
      H12     HGA5  0.2100   1
       C2    CG2D1 -0.1500   2
      H21     HGA4  0.1500   2
       C3    CG321 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4    CG2D1 -0.1500   4
      H41     HGA4  0.1500   4
       C5    CG2D2 -0.4200   5
      H51     HGA5  0.2100   5
      H52     HGA5  0.2100   5
  [ bonds ]
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4    C5
       C5   H51
       C5   H52

[ DITH ]
; C4H8S2, 1,4-dithiane
  [ atoms ]
       S1    SG311 -0.2200   1
       C2    CG321 -0.0700   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3    CG321 -0.0700   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       S4    SG311 -0.2200   1
       C5    CG321 -0.0700   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C6    CG321 -0.0700   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
  [ bonds ]
       S1    C2
       C2    C3
       C3    S4
       S4    C5
       C5    C6
       C6    S1
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C5   H51
       C5   H52
       C6   H61
       C6   H62

[ DIXB ]
; C4H8O2, 1,3-dioxane
  [ atoms ]
       O1   OG3C61 -0.4000   1
       C2    CG321  0.2200   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       O3   OG3C61 -0.4000   1
       C4    CG321  0.0200   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5    CG321 -0.1800   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C6    CG321  0.0200   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
  [ bonds ]
       O1    C2
       C2    O3
       O3    C4
       C4    C5
       C5    C6
       C6    O1
       C2   H21
       C2   H22
       C4   H41
       C4   H42
       C6   H61
       C6   H62
       C5   H51
       C5   H52

[ DMA ]
; C4H9NO, Dimethylacetamide, xxwy
  [ atoms ]
        C    CG2O1  0.4300   1
        O    OG2D1 -0.5200   1
        N    NG2S0 -0.3500   1
       C1    CG331 -0.1900   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG331 -0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       C3    CG331 -0.0900   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
      H11    C1
      H12    C1
      H13    C1
      H21    C2
      H22    C2
      H23    C2
      H31    C3
      H32    C3
      H33    C3
        C    C1
        C     N
        N    C2
        N    C3
        C     O
  [ impropers ]
        C    C1     N     O

[ DMAM ]
; C2H7N, dimethylamine
  [ atoms ]
       N1    NG311 -0.8200   1
      HN1   HGPAM1  0.4000   1
       C1   CG3AM1 -0.0600   1
       C2   CG3AM1 -0.0600   1
      H11   HGAAM1  0.0900   1
      H12   HGAAM1  0.0900   1
      H13   HGAAM1  0.0900   1
      H21   HGAAM1  0.0900   1
      H22   HGAAM1  0.0900   1
      H23   HGAAM1  0.0900   1
  [ bonds ]
       N1   HN1
       N1    C1
       N1    C2
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23

[ DMAN ]
; C8H11N, N,N-dimethylaniline, sc & kevo
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1150   1
       H5    HGR61  0.1150   1
       C6   CG2R61  0.1300   1
       N1    NG301 -0.4900   1
       C7    CG331 -0.0900   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8    CG331 -0.0900   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C1
       C1    H1
       C2    H2
       C3    H3
       C4    H4
       C5    H5
       C7   H71
       C7   H72
       C7   H73
       C8   H81
       C8   H82
       C8   H83
       C6    N1
       C7    N1
       C8    N1

[ DMBU ]
; C6H14O2, dimethoxybutane, sna
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C6    CG331 -0.0600   2
      H61     HGA3  0.0900   2
      H62     HGA3  0.0900   2
      H63     HGA3  0.0900   2
       O5    OG301 -0.3400   2
       C2    CG301  0.2600   2
       O7    OG301 -0.3400   2
       C8    CG331 -0.0600   2
      H81     HGA3  0.0900   2
      H82     HGA3  0.0900   2
      H83     HGA3  0.0900   2
       C3    CG321 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4    CG331 -0.2700   3
      H41     HGA3  0.0900   3
      H42     HGA3  0.0900   3
      H43     HGA3  0.0900   3
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C2    O5
       O5    C6
       C2    O7
       O7    C8
       C1   H11
       C1   H12
       C1   H13
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C4   H43
       C6   H61
       C6   H62
       C6   H63
       C8   H81
       C8   H82
       C8   H83

[ DMCA ]
; C3H6O3, dimethyl carbonate (CAS: 616-38-6), xxwy
  [ atoms ]
       C1    CG331  0.0500   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       O1    OG302 -0.2400   1
        C    CG2O6  0.2300   1
        O    OG2D1 -0.3900   1
       O2    OG302 -0.2400   1
       C2    CG331  0.0500   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
       C1    O1
       O1     C
        C    O2
       O2    C2
        C     O
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
  [ impropers ]
        C    O1    O2     O

[ DMCB ]
; C3H7NO2, dimethyl carbamate, kevo & xxwy
  [ atoms ]
       C1    CG331 -0.0400   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       N2    NG2S1 -0.3800   1
       H2     HGP1  0.3200   1
       C3    CG2O6  0.2000   1
      O31    OG2D1 -0.3900   1
      O32    OG302 -0.3200   1
       C4    CG331  0.0700   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    N2
       N2    H2
       N2    C3
       C3   O31
       C3   O32
      O32    C4
       C4   H41
       C4   H42
       C4   H43
  [ impropers ]
       C3    N2   O31   O32

[ DMDS ]
; C2H6S2, dimethyldisulfide, Dzung Nguyen
  [ atoms ]
       H1     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
      CM1    CG331 -0.1900   1
       S2    SG301 -0.0800   1
       S3    SG301 -0.0800   2
      CM4    CG331 -0.1900   2
       H4     HGA3  0.0900   2
       H5     HGA3  0.0900   2
       H6     HGA3  0.0900   2
  [ bonds ]
       H1   CM1
       H2   CM1
       H3   CM1
      CM1    S2
       S2    S3
       S3   CM4
      CM4    H4
      CM4    H5
      CM4    H6

[ DMEE ]
; C2H6O, Dimethylether, viv 2006
  [ atoms ]
       C1    CG331 -0.1000   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       O2    OG301 -0.3400   1
       C3    CG331 -0.1000   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
       C1    O2
       O2    C3
       C1   H11
       C1   H12
       C1   H13
       C3   H31
       C3   H32
       C3   H33

[ DMEP ]
; C2H6O4P, Dimethylphosphate
  [ atoms ]
       P1      PG1  1.5000   1
       O3    OG2P1 -0.7800   1
       O4    OG2P1 -0.7800   1
       O1    OG303 -0.5700   1
       O2    OG303 -0.5700   1
       C1    CG331 -0.1700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG331 -0.1700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
       P1    O1
       P1    O2
       P1    O3
       P1    O4
       O1    C1
       O2    C2
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23

[ DMF ]
; C3H7NO, Dimethylformamide, xxwy
  [ atoms ]
       HA    HGR52  0.0800   1
        C    CG2O1  0.4300   1
        O    OG2D1 -0.5400   1
        N    NG2S0 -0.3300   1
       CC    CG331 -0.0900   1
      HC1     HGA3  0.0900   1
      HC2     HGA3  0.0900   1
      HC3     HGA3  0.0900   1
       CT    CG331 -0.0900   1
      HT1     HGA3  0.0900   1
      HT2     HGA3  0.0900   1
      HT3     HGA3  0.0900   1
  [ bonds ]
      HT1    CT
      HT2    CT
      HT3    CT
        C    HA
        C     N
        N    CC
        N    CT
      HC1    CC
      HC2    CC
      HC3    CC
        C     O
  [ impropers ]
        C     N     O    HA

[ DMGA ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
      CC3    CG321  0.0800  25
     HC3A     HGA2  0.0900  25
     HC3B     HGA2  0.0900  25
       CG    CG2O2  0.9000  25
      OG1    OG2D1 -0.6300  25
      OG2    OG302 -0.4900  25
       CM    CG331 -0.3100  25
      HM1     HGA3  0.0900  25
      HM2     HGA3  0.0900  25
      HM3     HGA3  0.0900  25
       CN    CG331 -0.3100  25
      HN1     HGA3  0.0900  25
      HN2     HGA3  0.0900  25
      HN3     HGA3  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG   OG1
       CG   OG2
      OA2    CM
       CM   HM1
       CM   HM2
       CM   HM3
      OG2    CN
       CN   HN1
       CN   HN2
       CN   HN3
  [ impropers ]
      C24   C23     N   O24
       CA   CC1   OA1   OA2
       CG   CC3   OG1   OG2

[ DMOP ]
; C5H12O2, dimethoxypropane, sna
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG301  0.4000   2
       O4    OG301 -0.3800   2
       C5    CG331 -0.0900   2
      H51     HGA3  0.0900   2
      H52     HGA3  0.0900   2
      H53     HGA3  0.0900   2
       O6    OG301 -0.3800   2
       C7    CG331 -0.0900   2
      H71     HGA3  0.0900   2
      H72     HGA3  0.0900   2
      H73     HGA3  0.0900   2
       C3    CG331 -0.2700   3
      H31     HGA3  0.0900   3
      H32     HGA3  0.0900   3
      H33     HGA3  0.0900   3
  [ bonds ]
       C1    C2
       C2    C3
       C2    O4
       O4    C5
       C2    O6
       O6    C7
       C1   H11
       C1   H12
       C1   H13
       C3   H31
       C3   H32
       C3   H33
       C5   H51
       C5   H52
       C5   H53
       C7   H71
       C7   H72
       C7   H73

[ DMPR ]
; C5H11NO, Dimethylpropanamide, mnoon
  [ atoms ]
        C    CG2O1  0.4300   1
        O    OG2D1 -0.5200   1
        N    NG2S0 -0.3500   1
       C1    CG321 -0.1000   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG331 -0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       C3    CG331 -0.0900   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       C4    CG331 -0.2700   2
      H41     HGA3  0.0900   2
      H42     HGA3  0.0900   2
      H43     HGA3  0.0900   2
  [ bonds ]
       C1   H11
       C1   H12
       C1    C4
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33
        C    C1
        C     N
        N    C2
        N    C3
       C4   H41
       C4   H42
       C4   H43
        C     O
  [ impropers ]
        C    C1     N     O

[ DMPU ]
; C9H12N2O1, N1,N2-dimethyl-N1-phenylurea, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1150   4
       H4    HGR61  0.1150   4
       C5   CG2R61 -0.1150   5
       H5    HGR61  0.1150   5
       C6   CG2R61  0.2200   6
       N6    NG2S0 -0.4900   6
       C7    CG2O6  0.4900   6
       O7    OG2D1 -0.4800   6
       N8    NG2S1 -0.4400   6
       H8     HGP1  0.3000   6
       C9    CG331 -0.0600   6
      H91     HGA3  0.0900   6
      H92     HGA3  0.0900   6
      H93     HGA3  0.0900   6
      C10    CG331 -0.0800   6
     H101     HGA3  0.0900   6
     H102     HGA3  0.0900   6
     H103     HGA3  0.0900   6
  [ bonds ]
       C1    C2
       C1    C6
       C1    H1
       C2    C3
       C2    H2
       C3    C4
       C3    H3
       C6    N6
       C4    C5
       C4    H4
       C5    C6
       C5    H5
       N6    C7
       N6   C10
       C7    O7
       C7    N8
       N8    H8
       N8    C9
       C9   H91
       C9   H92
      C10  H101
      C10  H102
      C10  H103
       C9   H93

[ DMSN ]
; C2H6O2S, dimethyl sulfone, xhe
  [ atoms ]
        S    SG3O2  0.1400   1
       O1    OG2P1 -0.3600   1
       O2    OG2P1 -0.3600   1
       C3    CG331  0.0200   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       C4    CG331  0.0200   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
  [ bonds ]
        S    O1
        S    O2
        S    C3
        S    C4
       C3   H31
       C3   H32
       C3   H33
       C4   H41
       C4   H42
       C4   H43

[ DMSO ]
; C2H6OS, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz
  [ atoms ]
       O1    OG2P1 -0.5500   1
       S2    SG3O3  0.3100   1
       C3    CG331 -0.1500   1
       H4     HGA3  0.0900   1
       H5     HGA3  0.0900   1
       H6     HGA3  0.0900   1
       C7    CG331 -0.1500   1
       H8     HGA3  0.0900   1
       H9     HGA3  0.0900   1
      H10     HGA3  0.0900   1
  [ bonds ]
       O1    S2
       S2    C3
       S2    C7
       C3    H4
       C3    H5
       C3    H6
       C7    H8
       C7    H9
       C7   H10

[ DMTF ]
; C6H12O, (S,R)-dimethyl-tetrahydrofuran
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
      C2'   CG3C52 -0.1800   1
      C3'   CG3C52 -0.1800   1
      C4'   CG3C51  0.1100   1
     H11'     HGA1  0.0900   1
     H21'     HGA2  0.0900   1
     H22'     HGA2  0.0900   1
     H31'     HGA2  0.0900   1
     H32'     HGA2  0.0900   1
     H42'     HGA1  0.0900   1
       C5    CG331 -0.2700   2
      H51     HGA3  0.0900   2
      H52     HGA3  0.0900   2
      H53     HGA3  0.0900   2
       C1    CG331 -0.2700   3
      H11     HGA3  0.0900   3
      H12     HGA3  0.0900   3
      H13     HGA3  0.0900   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'    C5
      C1'  H11'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C3'  H32'
      C4'  H42'
       C5   H51
       C5   H52
       C5   H53
      C1'    C1
       C1   H11
       C1   H12
       C1   H13

[ DMTT ]
; C3H6S3, dimethyl trithiocarbonate, kevo
  [ atoms ]
       C1    CG331 -0.0900   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       S1    SG311 -0.1700   1
        C    CG2O6  0.2200   1
        S    SG2D1 -0.2400   1
       S2    SG311 -0.1700   1
       C2    CG331 -0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
       C1    S1
       S1     C
        C    S2
       S2    C2
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
        C     S
  [ impropers ]
        C    S1    S2     S

[ EAMM ]
; C2H8N, ethylammonium, adm jr.
  [ atoms ]
       CE    CG324  0.1300   1
       NZ    NG3P3 -0.3000   1
      HE1     HGA2  0.0900   1
      HE2     HGA2  0.0900   1
      HZ1     HGP2  0.3300   1
      HZ2     HGP2  0.3300   1
      HZ3     HGP2  0.3300   1
       C1    CG331 -0.2700   2
      H11     HGA3  0.0900   2
      H12     HGA3  0.0900   2
      H13     HGA3  0.0900   2
  [ bonds ]
       CE   HE1
       CE   HE2
       CE    C1
       CE    NZ
       NZ   HZ1
       NZ   HZ2
       NZ   HZ3
       C1   H11
       C1   H12
       C1   H13

[ EBEN ]
; C8H10, ethylbenzene, adm jr.
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
       CZ   CG2R61 -0.1150   6
       HZ    HGR61  0.1150   6
       CB    CG321 -0.1800   7
      HB1     HGA2  0.0900   7
      HB2     HGA2  0.0900   7
       CA    CG331 -0.2700   8
      HA1     HGA3  0.0900   8
      HA2     HGA3  0.0900   8
      HA3     HGA3  0.0900   8
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    CB
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    HZ
       CB   HB1
       CB   HB2
       CB    CA
       CA   HA1
       CA   HA2
       CA   HA3

[ EEPI ]
; C5H11N, (E)-ethylidene(propyl)amine, fylin
  [ atoms ]
       C1    CG331 -0.2700   1
       C2    CG321 -0.1800   1
       C3    CG321  0.0400   1
       N4    NG2D1 -0.6000   1
       C5    CG2D1  0.2300   1
       C6    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
      H51     HGA4  0.1500   1
      H61     HGA3  0.0900   1
      H62     HGA3  0.0900   1
      H63     HGA3  0.0900   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    N4
       N4    C5
       C5    C6
       C5   H51
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C6   H61
       C6   H62
       C6   H63
  [ impropers ]
       C5    C6    N4   H51

[ EESM ]
; C4H11NO2S, N-Ethylethanesulfonamide, xxwy
  [ atoms ]
       C3    CG321  0.0400   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       S1    SG3O2  0.6000   1
      O11    OG2P1 -0.4200   1
      O12    OG2P1 -0.4200   1
       N2    NG311 -0.5700   1
      H21     HGP1  0.3500   1
       C4    CG321  0.0600   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5    CG331 -0.2700   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
       C6    CG331 -0.2700   1
      H61     HGA3  0.0900   1
      H62     HGA3  0.0900   1
      H63     HGA3  0.0900   1
  [ bonds ]
       C3    S1
       S1    N2
       S1   O11
       S1   O12
       N2   H21
       N2    C4
       C3   H31
       C3   H32
       C3    C5
       C4   H41
       C4   H42
       C4    C6
       C5   H51
       C5   H52
       C5   H53
       C6   H61
       C6   H62
       C6   H63

[ EIMI ]
; C5H8N2, 4-ethylimidazole, adm jr.
  [ atoms ]
       CA    CG331 -0.2700   1
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
      ND1   NG2R51 -0.3600   2
      HD1     HGP1  0.3200   2
       CG   CG2R51 -0.0500   2
       CB    CG321 -0.0900   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
      NE2   NG2R50 -0.7000   3
      CD2   CG2R51  0.2200   3
      HD2    HGR52  0.1000   3
      CE1   CG2R53  0.2500   3
      HE1    HGR52  0.1300   3
  [ bonds ]
      NE2   CD2
      ND1    CG
      CE1   ND1
       CG    CB
      NE2   CE1
      CD2    CG
      ND1   HD1
      CD2   HD2
      CE1   HE1
       CB   HB1
       CB   HB2
       CB    CA
       CA   HA1
       CA   HA2
       CA   HA3

[ EIMM ]
; C5H9N2, Ethyl-Imidazolium, adm jr.
  [ atoms ]
       CA    CG331 -0.2700   1
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
       CB    CG321 -0.0500   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1900   2
      CD2   CG2R51  0.1900   2
      HD2    HGR52  0.1300   2
      ND1   NG2R52 -0.5100   3
      HD1     HGP2  0.4400   3
      NE2   NG2R52 -0.5100   3
      HE2     HGP2  0.4400   3
      CE1   CG2R53  0.3200   3
      HE1    HGR53  0.1800   3
  [ bonds ]
      NE2   CD2
      ND1    CG
      CE1   ND1
       CG    CB
      NE2   HE2
      CD2    CG
      NE2   CE1
      ND1   HD1
      CD2   HD2
      CE1   HE1
       CB   HB1
       CB   HB2
       CB    CA
       CA   HA1
       CA   HA2
       CA   HA3

[ EIND ]
; C10H11N, ethylindole, adm jr., atm
  [ atoms ]
       CA    CG331 -0.2700   1
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0300   3
      CD2   CG2RC0  0.1100   3
      CD1   CG2R51 -0.1500   3
      HD1    HGR52  0.2200   3
      NE1   NG2R51 -0.5100   3
      HE1     HGP1  0.3700   3
      CE2   CG2RC0  0.2400   3
      CE3   CG2R61 -0.2500   3
      HE3    HGR61  0.1700   3
      CZ2   CG2R61 -0.2700   3
      HZ2    HGR61  0.1600   3
      CZ3   CG2R61 -0.2000   3
      HZ3    HGR61  0.1400   3
      CH2   CG2R61 -0.1400   3
      HH2    HGR61  0.1400   3
  [ bonds ]
       CA   HA1
       CA   HA2
       CA   HA3
       CA    CB
       CB   HB1
       CB   HB2
       CG    CB
      CD2    CG
      NE1   CD1
      CZ2   CE2
      CZ3   CH2
      CD2   CE3
      NE1   CE2
      CD1   HD1
      NE1   HE1
      CE3   HE3
      CZ3   HZ3
      CH2   HH2
      CZ2   HZ2
      CD1    CG
      CE2   CD2
      CH2   CZ2
      CZ3   CE3

[ EMS ]
; C3H8S, ethylmethylsulfide, Dzung Nguyen
  [ atoms ]
       H1     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
      CM1    CG331 -0.2700   1
       H4     HGA2  0.0900   2
       H5     HGA2  0.0900   2
      CM2    CG321 -0.1300   2
       S3    SG311 -0.1000   2
      CM4    CG331 -0.2200   2
       H6     HGA3  0.0900   2
       H7     HGA3  0.0900   2
       H8     HGA3  0.0900   2
  [ bonds ]
      CM1    H1
      CM1    H2
      CM1    H3
      CM1   CM2
      CM2    H4
      CM2    H5
      CM2    S3
       S3   CM4
      CM4    H6
      CM4    H7
      CM4    H8

[ EPHE ]
; C8H10O, p-ethylphenol, adm jr.
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
       CZ   CG2R61  0.1100   6
       OH    OG311 -0.5300   6
       HH     HGP1  0.4200   6
       CB    CG321 -0.1800   7
      HB1     HGA2  0.0900   7
      HB2     HGA2  0.0900   7
       CA    CG331 -0.2700   8
      HA1     HGA3  0.0900   8
      HA2     HGA3  0.0900   8
      HA3     HGA3  0.0900   8
  [ bonds ]
      CD2    CG
      CE1   CD1
       CZ   CE2
       CG    CB
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    OH
       OH    HH
       CB   HB1
       CB   HB2
       CB    CA
       CA   HA1
       CA   HA2
       CA   HA3
      CD1    CG
      CE2   CD2
       CZ   CE1

[ EPRE ]
; C5H12O, Ethyl propyl ether, viv 9/30/06
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG321 -0.0100   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       O3    OG301 -0.3400   2
       C4    CG321 -0.0100   2
      H41     HGA2  0.0900   2
      H42     HGA2  0.0900   2
       C5    CG321 -0.1800   3
      H51     HGA2  0.0900   3
      H52     HGA2  0.0900   3
       C6    CG331 -0.2700   4
      H61     HGA3  0.0900   4
      H62     HGA3  0.0900   4
      H63     HGA3  0.0900   4
  [ bonds ]
       C1    C2
       C2    O3
       O3    C4
       C4    C5
       C5    C6
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C6   H63

[ EP_2 ]
; C2H5O4P, Ethylphosphate, dianionic
  [ atoms ]
       P1      PG2  1.1000   1
       O1    OG303 -0.4000   1
       O2    OG2P1 -0.9000   1
       O3    OG2P1 -0.9000   1
       O4    OG2P1 -0.9000   1
       C1    CG321 -0.1800   2
      H11     HGA2  0.0900   2
      H12     HGA2  0.0900   2
       C2    CG331 -0.2700   3
      H21     HGA3  0.0900   3
      H22     HGA3  0.0900   3
      H23     HGA3  0.0900   3
  [ bonds ]
       P1    O1
       P1    O2
       P1    O3
       P1    O4
       O1    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2   H23

[ ES1 ]
; C2H5S, ethylthiolate, adm jr.
  [ atoms ]
        S    SG302 -0.8000   1
       C1    CG323 -0.3800   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
  [ bonds ]
        S    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2   H23

[ ESNA ]
; C2H5O3S, ethyl sulfonate, xhe
  [ atoms ]
        S    SG3O1  0.7300   1
       O1    OG2P1 -0.5500   1
       O2    OG2P1 -0.5500   1
       O3    OG2P1 -0.5500   1
       C1    CG321 -0.2600   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG331 -0.2700   2
      H21     HGA3  0.0900   2
      H22     HGA3  0.0900   2
      H23     HGA3  0.0900   2
  [ bonds ]
        S    O1
        S    O2
        S    O3
        S    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2   H23

[ ETAC ]
; C4H8O2, Ethylacetate
  [ atoms ]
       C1    CG331 -0.3100   1
        C    CG2O2  0.9000   1
       OM    OG302 -0.4900   1
       C2    CG321  0.0800   1
        O    OG2D1 -0.6300   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      H22     HGA2  0.0900   1
      H23     HGA2  0.0900   1
      C21    CG331 -0.2700   2
     H211     HGA3  0.0900   2
     H212     HGA3  0.0900   2
     H213     HGA3  0.0900   2
  [ bonds ]
       C1     C
        C    OM
       OM    C2
       C1   H11
       C1   H12
       C1   H13
       C2   C21
       C2   H22
       C2   H23
      C21  H211
      C21  H212
      C21  H213
        C     O
  [ impropers ]
        C    C1     O    OM

[ ETAM ]
; C2H8NO, ethanolamine
  [ atoms ]
        N    NG3P3 -0.3000   1
      HN1     HGP2  0.3300   1
      HN2     HGP2  0.3300   1
      HN3     HGP2  0.3300   1
       C1    CG324  0.1300   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C5    CG321  0.0500   2
      H51     HGA2  0.0900   2
      H52     HGA2  0.0900   2
      OH1    OG311 -0.6500   2
      HO1     HGP1  0.4200   2
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N    C1
       C1   H11
       C1   H12
       C1    C5
       C5   H51
       C5   H52
       C5   OH1
      OH1   HO1

[ ETEA ]
; C3H6N4, 5-Ethyl-1H-tetrazole pchat
  [ atoms ]
       C1   CG2R53  0.2350   1
       N2   NG2R50 -0.4000   1
       N3   NG2R50 -0.1160   1
       N4   NG2R50 -0.3000   1
       N5   NG2R51  0.1570   1
       H6     HGP1  0.2710   1
       C7    CG321 -0.0300   1
       H8     HGA2  0.0900   1
       H9     HGA2  0.0900   1
      C10    CG331 -0.2670   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
  [ bonds ]
       C1    N5
       C1    N2
       C1    C7
       N2    N3
       N3    N4
       N4    N5
       N5    H6
       C7    H8
       C7    H9
       C7   C10
      C10   H11
      C10   H12
      C10   H13

[ ETHE ]
; C2H4, ethylene, yin/adm jr.
  [ atoms ]
       C1    CG2D2 -0.4200   1
      H11     HGA5  0.2100   1
      H12     HGA5  0.2100   1
       C2    CG2D2 -0.4200   2
      H21     HGA5  0.2100   2
      H22     HGA5  0.2100   2
  [ bonds ]
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22

[ ETO ]
; C2H5O, Ethoxide, adm jr.
  [ atoms ]
       OG    OG312 -0.9200   1
       CB    CG321 -0.2600   1
       CA    CG331 -0.2700   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
  [ bonds ]
       CA    CB
       CB    OG
       CB   HB1
       CB   HB2
       CA   HA1
       CA   HA2
       CA   HA3

[ ETOB ]
; C8H10O, Ethoxybenzene (aka phenetole, phenyl-ethyl ether), cacha
  [ atoms ]
       CG   CG2R61 -0.1150   0
       HG    HGR61  0.1150   0
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   2
      HD2    HGR61  0.1150   2
      CE1   CG2R61 -0.1150   3
      HE1    HGR61  0.1150   3
      CE2   CG2R61 -0.1150   4
      HE2    HGR61  0.1150   4
       CZ   CG2R61  0.2200   5
       OZ    OG301 -0.3900   5
       C1    CG321 -0.0100   5
      H1A     HGA2  0.0900   5
      H1B     HGA2  0.0900   5
       C2    CG331 -0.2700   6
      H2A     HGA3  0.0900   6
      H2B     HGA3  0.0900   6
      H2C     HGA3  0.0900   6
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    OZ
       OZ    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2   H2C

[ ETOH ]
; C2H6O, Ethanol, adm jr.
  [ atoms ]
       C1    CG321  0.0500   1
       O1    OG311 -0.6500   1
      HO1     HGP1  0.4200   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG331 -0.2700   2
      H21     HGA3  0.0900   2
      H22     HGA3  0.0900   2
      H23     HGA3  0.0900   2
  [ bonds ]
       C1    C2
       C1    O1
       C1   H11
       C1   H12
       O1   HO1
       C2   H21
       C2   H22
       C2   H23

[ ETRZ ]
; C4H7N3, 1-ethyl-1,2,3-triazole, kevo
  [ atoms ]
       N1   NG2R51  0.2800   1
       N2   NG2R50 -0.3700   1
       N3   NG2R50 -0.4100   1
       C4   CG2R51  0.2500   1
       H4    HGR52  0.1100   1
       C5   CG2R51 -0.3500   1
       H5    HGR52  0.2000   1
       C6    CG321  0.1100   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C7    CG331 -0.2700   2
      H71     HGA3  0.0900   2
      H72     HGA3  0.0900   2
      H73     HGA3  0.0900   2
  [ bonds ]
       N1    C5
       N1    N2
       N1    C6
       N2    N3
       N3    C4
       C4    C5
       C4    H4
       C5    H5
       C6    C7
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C7   H73

[ ETSH ]
; C2H6S, ethanethiol, Dzung Nguyen
  [ atoms ]
       H1     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
      CM1    CG331 -0.2700   1
       H4     HGA2  0.0900   2
       H5     HGA2  0.0900   2
      CM2    CG321 -0.1100   2
       S3    SG311 -0.2300   2
       H6     HGP3  0.1600   2
  [ bonds ]
      CM1    H1
      CM1    H2
      CM1    H3
      CM1   CM2
      CM2    H4
      CM2    H5
      CM2    S3
       S3    H6

[ FAD ]
; FAD, oxidized state
  [ atoms ]
       N1    NG2D1 -0.5980   1
       C2    CG2O6  0.6910   1
       O2    OG2D1 -0.5060   1
       N3    NG2S1 -0.5080   1
       H3     HGP1  0.3380   1
       C4    CG2O1  0.3410   1
       O4    OG2D1 -0.4190   1
      C4X   CG2R61  0.3360   1
       N5   NG2R60 -0.5050   1
      C5X   CG2R61  0.2000   1
       C6   CG2R61 -0.2290   1
       H6    HGR61  0.1850   1
       C7   CG2R61  0.0560   1
      C7M    CG331 -0.2510   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8   CG2R61  0.0650   1
      C8M    CG331 -0.2310   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       C9   CG2R61 -0.2710   1
       H9    HGR61  0.1340   1
      C9A   CG2R61  0.2840   1
      N10   NG2R61 -0.3910   1
      C10   CG2R64  0.5060   1
      C1'    CG321  0.0530   1
      H1'     HGA2  0.0900   1
     H1''     HGA2  0.0900   1
      C2'    CG311  0.1400   2
      H2'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     HO2'     HGP1  0.4200   2
      C3'    CG311  0.1400   3
      H3'     HGA1  0.0900   3
      O3'    OG311 -0.6500   3
     HO3'     HGP1  0.4200   3
      C4'    CG311  0.1400   4
      H4'     HGA1  0.0900   4
      O4'    OG311 -0.6500   4
     HO4'     HGP1  0.4200   4
      C5'    CG321 -0.0800   5
      H5'     HGA2  0.0900   5
     H5''     HGA2  0.0900   5
      O5'    OG303 -0.6200   5
        P      PG1  1.5000   5
      O1P    OG2P1 -0.8200   5
      O2P    OG2P1 -0.8200   5
      O3P    OG304 -0.6800   5
       PA      PG1  1.5000   5
      O1A    OG2P1 -0.8200   5
      O2A    OG2P1 -0.8200   5
      O5B    OG303 -0.6200   5
      C5B    CG321 -0.0800   5
      H5B     HGA2  0.0900   5
     H5BB     HGA2  0.0900   5
      C4B   CG3C51  0.1100   6
      H4B     HGA1  0.0900   6
      O4B   OG3C51 -0.4000   6
      C1B   CG3C51  0.1100   6
      H1B     HGA1  0.0900   6
      N9A   NG2R51 -0.0500   6
      C5A   CG2RC0  0.2800   6
      N7A   NG2R50 -0.7100   6
      C8A   CG2R53  0.3400   6
       H8    HGR52  0.1200   6
      N1A   NG2R62 -0.7400   6
      C2A   CG2R64  0.5000   6
       H2    HGR62  0.1300   6
      N3A   NG2R62 -0.7500   6
      C4A   CG2RC0  0.4300   6
      C6A   CG2R64  0.4600   6
      N6A    NG2S3 -0.7700   6
      H61     HGP4  0.3800   6
      H62     HGP4  0.3800   6
      C2B   CG3C51  0.1400   7
     H2BB     HGA1  0.0900   7
      O2B    OG311 -0.6500   7
      H2B     HGP1  0.4200   7
      C3B   CG3C51  0.1400   8
      H3B     HGA1  0.0900   8
      O3B    OG311 -0.6500   8
     H3BB     HGP1  0.4200   8
  [ bonds ]
       N1    C2
       N1   C10
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4   C4X
      C4X    N5
      C4X   C10
       N5   C5X
      C5X    C6
      C5X   C9A
       C6    H6
       C6    C7
       C7   C7M
       C7    C8
      C7M   H71
      C7M   H72
      C7M   H73
       C8   C8M
       C8    C9
      C8M   H81
      C8M   H82
      C8M   H83
       C9    H9
       C9   C9A
      C9A   N10
      N10   C10
      N10   C1'
      C1'   H1'
      C1'  H1''
      C1'   C2'
      O2A    PA
      H62   N6A
       H8   C8A
      N7A   C8A
      N7A   C5A
      O1A    PA
      H5B   C5B
      C8A   N9A
       PA   O5B
       PA   O3P
      N6A   H61
      N6A   C6A
      O5B   C5B
      C5A   C6A
      C5A   C4A
      C5B  H5BB
      C5B   C4B
      C6A   N1A
      O4B   C4B
      O4B   C1B
      N9A   C4A
      N9A   C1B
      O3P     P
      C4A   N3A
      C4B   H4B
      C4B   C3B
      H5'   C5'
      H1B   C1B
      C1B   C2B
     H5''   C5'
      N1A   C2A
     HO3'   O3'
      C5'   O5'
      C5'   C4'
      H3B   C3B
      N3A   C2A
      O1P     P
      H4'   C4'
      C2A    H2
        P   O5'
        P   O2P
      C3B   C2B
      C3B   O3B
      O3'   C3'
      C2B  H2BB
      C2B   O2B
      H2B   O2B
      C4'   C3'
      C4'   O4'
     H3BB   O3B
      C3'   H3'
      C3'   C2'
     HO4'   O4'
     HO2'   O2'
      C2'   O2'
      C2'   H2'
  [ impropers ]
       C2    N1    N3    O2
       C4   C4X    N3    O4
      N6A   H62   H61   C6A

[ FADR ]
; FAD, fully reduced state
  [ atoms ]
       N1   NG2R61 -0.4460   1
       H1     HGP1  0.3440   1
       C2   CG2R63  0.4740   1
       O2    OG2D4 -0.5040   1
       N3   NG2R61 -0.4150   1
       H3     HGP1  0.3320   1
       C4   CG2R63  0.5510   1
       O4    OG2D4 -0.5210   1
      C4X   CG2R62 -0.1080   1
       N5    NG311 -0.4890   1
       H5   HGPAM1  0.3440   1
      C5X   CG2R61  0.1240   1
       C6   CG2R61 -0.2350   1
       H6    HGR61  0.1710   1
       C7   CG2R61  0.0510   1
      C7M    CG331 -0.2660   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8   CG2R61  0.0510   1
      C8M    CG331 -0.2750   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       C9   CG2R61 -0.2140   1
       H9    HGR61  0.1750   1
      C9A   CG2R61  0.0950   1
      N10    NG301 -0.4440   1
      C10   CG2R64  0.4900   1
      C1'    CG321 -0.0050   1
      H1'     HGA2  0.0900   1
     H1''     HGA2  0.0900   1
      C2'    CG311  0.1400   2
      H2'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     HO2'     HGP1  0.4200   2
      C3'    CG311  0.1400   3
      H3'     HGA1  0.0900   3
      O3'    OG311 -0.6500   3
     HO3'     HGP1  0.4200   3
      C4'    CG311  0.1400   4
      H4'     HGA1  0.0900   4
      O4'    OG311 -0.6500   4
     HO4'     HGP1  0.4200   4
      C5'    CG321 -0.0800   5
      H5'     HGA2  0.0900   5
     H5''     HGA2  0.0900   5
      O5'    OG303 -0.6200   5
        P      PG1  1.5000   5
      O1P    OG2P1 -0.8200   5
      O2P    OG2P1 -0.8200   5
      O3P    OG304 -0.6800   5
       PA      PG1  1.5000   5
      O1A    OG2P1 -0.8200   5
      O2A    OG2P1 -0.8200   5
      O5B    OG303 -0.6200   5
      C5B    CG321 -0.0800   5
      H5B     HGA2  0.0900   5
     H5BB     HGA2  0.0900   5
      C4B   CG3C51  0.1100   6
      H4B     HGA1  0.0900   6
      O4B   OG3C51 -0.4000   6
      C1B   CG3C51  0.1100   6
      H1B     HGA1  0.0900   6
      N9A   NG2R51 -0.0500   6
      C5A   CG2RC0  0.2800   6
      N7A   NG2R50 -0.7100   6
      C8A   CG2R53  0.3400   6
       H8    HGR52  0.1200   6
      N1A   NG2R62 -0.7400   6
      C2A   CG2R64  0.5000   6
       H2    HGR62  0.1300   6
      N3A   NG2R62 -0.7500   6
      C4A   CG2RC0  0.4300   6
      C6A   CG2R64  0.4600   6
      N6A    NG2S3 -0.7700   6
      H61     HGP4  0.3800   6
      H62     HGP4  0.3800   6
      C2B   CG3C51  0.1400   7
     H2BB     HGA1  0.0900   7
      O2B    OG311 -0.6500   7
      H2B     HGP1  0.4200   7
      C3B   CG3C51  0.1400   8
      H3B     HGA1  0.0900   8
      O3B    OG311 -0.6500   8
     H3BB     HGP1  0.4200   8
  [ bonds ]
       N1    C2
       N1   C10
       N1    H1
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4   C4X
      C4X    N5
      C4X   C10
       N5   C5X
       N5    H5
      C5X    C6
      C5X   C9A
       C6    H6
       C6    C7
       C7   C7M
       C7    C8
      C7M   H71
      C7M   H72
      C7M   H73
       C8   C8M
       C8    C9
      C8M   H81
      C8M   H82
      C8M   H83
       C9    H9
       C9   C9A
      C9A   N10
      N10   C10
      N10   C1'
      C1'   H1'
      C1'  H1''
      C1'   C2'
      O2A    PA
      H62   N6A
       H8   C8A
      N7A   C8A
      N7A   C5A
      O1A    PA
      H5B   C5B
      C8A   N9A
       PA   O5B
       PA   O3P
      N6A   H61
      N6A   C6A
      O5B   C5B
      C5A   C6A
      C5A   C4A
      C5B  H5BB
      C5B   C4B
      C6A   N1A
      O4B   C4B
      O4B   C1B
      N9A   C4A
      N9A   C1B
      O3P     P
      C4A   N3A
      C4B   H4B
      C4B   C3B
      H5'   C5'
      H1B   C1B
      C1B   C2B
     H5''   C5'
      N1A   C2A
     HO3'   O3'
      C5'   O5'
      C5'   C4'
      H3B   C3B
      N3A   C2A
      O1P     P
      H4'   C4'
      C2A    H2
        P   O5'
        P   O2P
      C3B   C2B
      C3B   O3B
      O3'   C3'
      C2B  H2BB
      C2B   O2B
      H2B   O2B
      C4'   C3'
      C4'   O4'
     H3BB   O3B
      C3'   H3'
      C3'   C2'
     HO4'   O4'
     HO2'   O2'
      C2'   O2'
      C2'   H2'
  [ impropers ]
       C2    N1    N3    O2
       C4   C4X    N3    O4
      N6A   H62   H61   C6A

[ FBIA ]
; C12H15O3, Fatty acid Binding protein Inhibitor B, cacha
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61  0.0000   5
       CZ   CG2R61  0.1100   6
       OH    OG311 -0.5300   6
       HH     HGP1  0.4200   6
       CB    CG321 -0.1800   7
      HB1     HGA2  0.0900   7
      HB2     HGA2  0.0900   7
       CA    CG321 -0.2800   8
      HA1     HGA2  0.0900   8
      HA2     HGA2  0.0900   8
       CD    CG2O3  0.6200   8
      OD1    OG2D2 -0.7600   8
      OD2    OG2D2 -0.7600   8
       CM    CG331 -0.2700   9
      HM1     HGA3  0.0900   9
      HM2     HGA3  0.0900   9
      HM3     HGA3  0.0900   9
  [ bonds ]
       CG   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CZ
       CG   CD2
      CD2   HD2
      CD2   CE2
      CE2    CZ
       CG    CB
       CB   HB1
       CB   HB2
       CB    CA
       CA   HA1
       CA   HA2
       CA    CD
       CD   OD1
       CD   OD2
       CZ    OH
       OH    HH
      CE2    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
       CD   OD2   OD1    CA

[ FBIB ]
; C12H15O3, Fatty acid Binding protein Inhibitor B, cacha
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61  0.0000   5
       CC    CG311 -0.0900   6
       HC     HGA1  0.0900   6
       C1    CG331 -0.2700   6
      H1A     HGA3  0.0900   6
      H1B     HGA3  0.0900   6
      H1C     HGA3  0.0900   6
       C2    CG331 -0.2700   6
      H2A     HGA3  0.0900   6
      H2B     HGA3  0.0900   6
      H2C     HGA3  0.0900   6
       CZ   CG2R61  0.1100   7
       OH    OG311 -0.5300   7
       HH     HGP1  0.4200   7
       CB    CG321 -0.1800   8
      HB1     HGA2  0.0900   8
      HB2     HGA2  0.0900   8
       CA    CG321 -0.2800   9
      HA1     HGA2  0.0900   9
      HA2     HGA2  0.0900   9
       CD    CG2O3  0.6200   9
      OD1    OG2D2 -0.7600   9
      OD2    OG2D2 -0.7600   9
  [ bonds ]
       CG   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CZ
       CG   CD2
      CD2   HD2
      CD2   CE2
      CE2    CC
      CE2    CZ
       CG    CB
       CB   HB1
       CB   HB2
       CB    CA
       CA   HA1
       CA   HA2
       CA    CD
       CD   OD1
       CD   OD2
       CC    HC
       CC    C1
       CC    C2
       C1   H1A
       C1   H1B
       C1   H1C
       C2   H2A
       C2   H2B
       C2   H2C
       CZ    OH
       OH    HH
  [ impropers ]
       CD   OD2   OD1    CA

[ FBICS ]
; C12H15O3, Fatty acid Binding protein Inhibitor B, cacha
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61  0.0000   5
       CZ   CG2R61  0.1100   6
       OH    OG311 -0.5300   6
       HH     HGP1  0.4200   6
       CA    CG321 -0.2800   7
      HA1     HGA2  0.0900   7
      HA2     HGA2  0.0900   7
       CD    CG2O3  0.6200   7
      OD1    OG2D2 -0.7600   7
      OD2    OG2D2 -0.7600   7
      HE2    HGR61  0.0000   8
      CBA    CG311 -0.0900   9
      HBA     HGA1  0.0900   9
       CM    CG331 -0.2700   9
      HM1     HGA3  0.0900   9
      HM2     HGA3  0.0900   9
      HM3     HGA3  0.0900   9
  [ bonds ]
       CG   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CZ
       CG   CD2
      CD2   HD2
      CD2   CE2
      CE2    CZ
       CA   HA1
       CA   HA2
       CA    CD
       CD   OD1
       CD   OD2
       CZ    OH
       OH    HH
      CE2   HE2
       CG   CBA
      CBA   HBA
      CBA    CM
       CM   HM1
       CM   HM2
       CM   HM3
      CBA    CA
  [ impropers ]
       CD   OD2   OD1    CA

[ FBID ]
; C12H15O3, Fatty acid Binding protein Inhibitor B, cacha
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61  0.0000   5
       CZ   CG2R61  0.2200   6
       OH    OG301 -0.3900   6
       CN    CG331 -0.1000   6
      HN1     HGA3  0.0900   6
      HN2     HGA3  0.0900   6
      HN3     HGA3  0.0900   6
       CB    CG321 -0.1800   7
      HB1     HGA2  0.0900   7
      HB2     HGA2  0.0900   7
       CA    CG321 -0.2800   8
      HA1     HGA2  0.0900   8
      HA2     HGA2  0.0900   8
       CD    CG2O3  0.6200   8
      OD1    OG2D2 -0.7600   8
      OD2    OG2D2 -0.7600   8
       CM    CG331 -0.2700   9
      HM1     HGA3  0.0900   9
      HM2     HGA3  0.0900   9
      HM3     HGA3  0.0900   9
  [ bonds ]
       CG   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CZ
       CG   CD2
      CD2   HD2
      CD2   CE2
      CE2    CZ
       CG    CB
       CB   HB1
       CB   HB2
       CB    CA
       CA   HA1
       CA   HA2
       CA    CD
       CD   OD1
       CD   OD2
       CZ    OH
      CE2    CM
       CM   HM1
       CM   HM2
       CM   HM3
       OH    CN
       CN   HN1
       CN   HN2
       CN   HN3
  [ impropers ]
       CD   OD2   OD1    CA

[ FBIE ]
; C12H15O3, Fatty acid Binding protein Inhibitor B, cacha
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61  0.0000   5
       CZ   CG2R61  0.2200   6
       OH    OG301 -0.3900   6
       CM    CG331 -0.1000   6
      HM1     HGA3  0.0900   6
      HM2     HGA3  0.0900   6
      HM3     HGA3  0.0900   6
       CB    CG321 -0.1800   7
      HB1     HGA2  0.0900   7
      HB2     HGA2  0.0900   7
       CA    CG321 -0.2800   8
      HA1     HGA2  0.0900   8
      HA2     HGA2  0.0900   8
       CD    CG2O3  0.6200   8
      OD1    OG2D2 -0.7600   8
      OD2    OG2D2 -0.7600   8
      HE2    HGR61  0.0000   9
  [ bonds ]
       CG   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CZ
       CG   CD2
      CD2   HD2
      CD2   CE2
      CE2    CZ
       CG    CB
       CB   HB1
       CB   HB2
       CB    CA
       CA   HA1
       CA   HA2
       CA    CD
       CD   OD1
       CD   OD2
       CZ    OH
      CE2   HE2
       OH    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
       CD   OD2   OD1    CA

[ FBIFR ]
; C12H15O3, Fatty acid Binding protein Inhibitor B, cacha
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61  0.0000   5
       CD    CG2O3  0.6200   6
      OD1    OG2D2 -0.7600   6
      OD2    OG2D2 -0.7600   6
      HE2    HGR61  0.0000   7
      CBG    CG311 -0.1900   8
      HBG     HGA1  0.0900   8
      CMG    CG331 -0.2700   8
     HMG1     HGA3  0.0900   8
     HMG2     HGA3  0.0900   8
     HMG3     HGA3  0.0900   8
      CZM   CG2R61  0.0000   9
      CM1    CG321 -0.1800  10
     HM1A     HGA2  0.0900  10
     HM1B     HGA2  0.0900  10
      CM2    CG311 -0.0900  11
      HM2     HGA1  0.0900  11
      CN1    CG331 -0.2700  12
     HN1A     HGA3  0.0900  12
     HN1B     HGA3  0.0900  12
     HN1C     HGA3  0.0900  12
      CN2    CG331 -0.2700  13
     HN2A     HGA3  0.0900  13
     HN2B     HGA3  0.0900  13
     HN2C     HGA3  0.0900  13
  [ bonds ]
       CG   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
       CG   CD2
      CD2   HD2
      CD2   CE2
       CD   OD1
       CD   OD2
      CE2   HE2
       CG   CBG
      CBG    CD
      CBG   HBG
      CBG   CMG
      CMG  HMG1
      CMG  HMG2
      CMG  HMG3
      CE1   CZM
      CE2   CZM
      CZM   CM1
      CM1  HM1A
      CM1  HM1B
      CM1   CM2
      CM2   HM2
      CM2   CN1
      CN1  HN1A
      CN1  HN1B
      CN1  HN1C
      CM2   CN2
      CN2  HN2A
      CN2  HN2B
      CN2  HN2C
  [ impropers ]
       CD   OD1   OD2   CBG

[ FBIFS ]
; C12H15O3, Fatty acid Binding protein Inhibitor B, cacha
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61  0.0000   5
       CD    CG2O3  0.6200   6
      OD1    OG2D2 -0.7600   6
      OD2    OG2D2 -0.7600   6
      HE2    HGR61  0.0000   7
      CBG    CG311 -0.1900   8
      HBG     HGA1  0.0900   8
      CMG    CG331 -0.2700   8
     HMG1     HGA3  0.0900   8
     HMG2     HGA3  0.0900   8
     HMG3     HGA3  0.0900   8
      CZM   CG2R61  0.0000   9
      CM1    CG321 -0.1800  10
     HM1A     HGA2  0.0900  10
     HM1B     HGA2  0.0900  10
      CM2    CG311 -0.0900  11
      HM2     HGA1  0.0900  11
      CN1    CG331 -0.2700  12
     HN1A     HGA3  0.0900  12
     HN1B     HGA3  0.0900  12
     HN1C     HGA3  0.0900  12
      CN2    CG331 -0.2700  13
     HN2A     HGA3  0.0900  13
     HN2B     HGA3  0.0900  13
     HN2C     HGA3  0.0900  13
  [ bonds ]
       CG   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
       CG   CD2
      CD2   HD2
      CD2   CE2
       CD   OD1
       CD   OD2
      CE2   HE2
       CG   CBG
      CBG   HBG
      CBG    CD
      CBG   CMG
      CMG  HMG1
      CMG  HMG2
      CMG  HMG3
      CE1   CZM
      CE2   CZM
      CZM   CM1
      CM1  HM1A
      CM1  HM1B
      CM1   CM2
      CM2   HM2
      CM2   CN1
      CN1  HN1A
      CN1  HN1B
      CN1  HN1C
      CM2   CN2
      CN2  HN2A
      CN2  HN2B
      CN2  HN2C
  [ impropers ]
       CD   OD1   OD2   CBG

[ FENZ ]
; C12H8N2, Phenazine, erh
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61  0.3200   1
       N6   NG2R60 -0.6400   1
       C7   CG2R61  0.3200   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61 -0.1150   1
      H10    HGR61  0.1150   1
      C11   CG2R61 -0.1150   1
      H11    HGR61  0.1150   1
      C12   CG2R61  0.3200   1
      N13   NG2R60 -0.6400   1
      C14   CG2R61  0.3200   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    N6
       N6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   N13
      N13   C14
      C14    C1
       C5   C14
       C7   C12
       C1    H1
       C2    H2
       C3    H3
       C4    H4
       C8    H8
       C9    H9
      C10   H10
      C11   H11

[ FEOZ ]
; C12H9NO, Phenoxazine, erh & kevo
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61  0.1300   1
       O6   OG3R60 -0.2600   1
       C7   CG2R61  0.1300   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61 -0.1150   1
      H10    HGR61  0.1150   1
      C11   CG2R61 -0.1150   1
      H11    HGR61  0.1150   1
      C12   CG2R61  0.0400   1
      N13    NG311 -0.4700   1
      H13   HGPAM1  0.3900   1
      C14   CG2R61  0.0400   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    O6
       O6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   N13
      N13   C14
      C14    C1
       C5   C14
       C7   C12
       C1    H1
       C2    H2
       C3    H3
       C4    H4
       C8    H8
       C9    H9
      C10   H10
      C11   H11
      N13   H13

[ FETH ]
; C2H5F, fluoroethane, adm jr., 4/99
  [ atoms ]
      H13     HGA3  0.0900   1
       C1    CG331 -0.2100   1
       C2    CG322 -0.0600   1
      F21     FGA1 -0.2200   1
      H22     HGA6  0.1100   1
      H23     HGA6  0.1100   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2   F21
       C2   H22
       C2   H23

[ FETZ ]
; C12H9NS, Phenothiazine, erh
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61  0.1300   1
       S6    SG311 -0.2400   1
       C7   CG2R61  0.1300   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61 -0.1150   1
      H10    HGR61  0.1150   1
      C11   CG2R61 -0.1150   1
      H11    HGR61  0.1150   1
      C12   CG2R61 -0.0100   1
      N13    NG311 -0.3600   1
      H13   HGPAM1  0.3600   1
      C14   CG2R61 -0.0100   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    S6
       S6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   N13
      N13   C14
      C14    C1
       C5   C14
       C7   C12
       C1    H1
       C2    H2
       C3    H3
       C4    H4
       C8    H8
       C9    H9
      C10   H10
      C11   H11
      N13   H13

[ FLMO ]
; C13H12N4O2, lumiflavin, oxidized state
  [ atoms ]
       N1    NG2D1 -0.5980   1
       C2    CG2O6  0.6910   1
       O2    OG2D1 -0.5060   1
       N3    NG2S1 -0.5080   1
       H3     HGP1  0.3380   1
       C4    CG2O1  0.3410   1
       O4    OG2D1 -0.4190   1
      C4A   CG2R61  0.3360   1
       N5   NG2R60 -0.5050   1
      C5A   CG2R61  0.2000   1
       C6   CG2R61 -0.2290   1
       H6    HGR61  0.1850   1
       C7   CG2R61  0.0560   1
      C7M    CG331 -0.2510   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8   CG2R61  0.0650   1
      C8M    CG331 -0.2310   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       C9   CG2R61 -0.2710   1
       H9    HGR61  0.1340   1
      C9A   CG2R61  0.2840   1
      N10   NG2R61 -0.3910   1
      C10   CG2R64  0.5060   1
      C1'    CG331 -0.0370   1
      H1'     HGA3  0.0900   1
     H1''     HGA3  0.0900   1
      H1T     HGA3  0.0900   1
  [ bonds ]
       N1    C2
       N1   C10
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4   C4A
      C4A    N5
      C4A   C10
       N5   C5A
      C5A    C6
      C5A   C9A
       C6    H6
       C6    C7
       C7   C7M
       C7    C8
      C7M   H71
      C7M   H72
      C7M   H73
       C8   C8M
       C8    C9
      C8M   H81
      C8M   H82
      C8M   H83
       C9    H9
       C9   C9A
      C9A   N10
      N10   C10
      N10   C1'
      C1'   H1'
      C1'  H1''
      C1'   H1T
  [ impropers ]
       C2    N1    N3    O2
       C4   C4A    N3    O4

[ FLMR ]
; C13H14N4O2, lumiflavin, fully reduced state
  [ atoms ]
       N1   NG2R61 -0.4460   1
       H1     HGP1  0.3440   1
       C2   CG2R63  0.4740   1
       O2    OG2D4 -0.5040   1
       N3   NG2R61 -0.4150   1
       H3     HGP1  0.3320   1
       C4   CG2R63  0.5510   1
       O4    OG2D4 -0.5210   1
      C4A   CG2R62 -0.1080   1
       N5    NG311 -0.4890   1
       H5   HGPAM1  0.3440   1
      C5A   CG2R61  0.1240   1
       C6   CG2R61 -0.2350   1
       H6    HGR61  0.1710   1
       C7   CG2R61  0.0510   1
      C7M    CG331 -0.2660   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8   CG2R61  0.0510   1
      C8M    CG331 -0.2750   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       C9   CG2R61 -0.2140   1
       H9    HGR61  0.1750   1
      C9A   CG2R61  0.0950   1
      N10    NG301 -0.4440   1
      C10   CG2R64  0.4900   1
      C1'    CG331 -0.0950   1
      H1'     HGA3  0.0900   1
     H1''     HGA3  0.0900   1
      H1T     HGA3  0.0900   1
  [ bonds ]
       N1    C2
       N1   C10
       N1    H1
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4   C4A
      C4A    N5
      C4A   C10
       N5   C5A
       N5    H5
      C5A    C6
      C5A   C9A
       C6    H6
       C6    C7
       C7   C7M
       C7    C8
      C7M   H71
      C7M   H72
      C7M   H73
       C8   C8M
       C8    C9
      C8M   H81
      C8M   H82
      C8M   H83
       C9    H9
       C9   C9A
      C9A   N10
      N10   C10
      N10   C1'
      C1'   H1'
      C1'  H1''
      C1'   H1T
  [ impropers ]
       C2    N1    N3    O2
       C4   C4A    N3    O4

[ FLRN ]
; C13H10, Fluorene, erh
  [ atoms ]
       C1   CG2R61 -0.1400   1
       H1    HGR61  0.1400   1
       C2   CG2R61 -0.1700   1
       H2    HGR61  0.1700   1
       C3   CG2R61 -0.1900   1
       H3    HGR61  0.1900   1
       C4   CG2R61 -0.2800   1
       H4    HGR61  0.2800   1
       C5   CG2R67 -0.2400   1
       C6   CG2R67 -0.2400   1
       C7   CG2R61 -0.2800   1
       H7    HGR61  0.2800   1
       C8   CG2R61 -0.1900   1
       H8    HGR61  0.1900   1
       C9   CG2R61 -0.1700   1
       H9    HGR61  0.1700   1
      C10   CG2R61 -0.1400   1
      H10    HGR61  0.1400   1
      C11   CG2RC0  0.2400   1
      C12   CG3C52 -0.1800   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
      C13   CG2RC0  0.2400   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
      C13    C1
       C5   C13
       C6   C11
       C1    H1
       C2    H2
       C3    H3
       C4    H4
       C7    H7
       C8    H8
       C9    H9
      C10   H10
      C12   H21
      C12   H22

[ FLUB ]
; C6H5F, fluorobenzene, adm jr.
  [ atoms ]
       C1   CG2R61 -0.1000   1
       H1    HGR62  0.1500   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1000   1
       H5    HGR62  0.1500   1
       C6   CG2R66  0.1100   1
       F6     FGR1 -0.2100   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    C5
       C5    H5
       C5    C6
       C6    C1
       C6    F6

[ FLVO ]
; C4H14N4O2, 10-ethyl flavin, oxidized state
  [ atoms ]
       N1    NG2D1 -0.5980   1
       C2    CG2O6  0.6910   1
       O2    OG2D1 -0.5060   1
       N3    NG2S1 -0.5080   1
       H3     HGP1  0.3380   1
       C4    CG2O1  0.3410   1
       O4    OG2D1 -0.4190   1
      C4A   CG2R61  0.3360   1
       N5   NG2R60 -0.5050   1
      C5A   CG2R61  0.2000   1
       C6   CG2R61 -0.2290   1
       H6    HGR61  0.1850   1
       C7   CG2R61  0.0560   1
      C7M    CG331 -0.2510   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8   CG2R61  0.0650   1
      C8M    CG331 -0.2310   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       C9   CG2R61 -0.2710   1
       H9    HGR61  0.1340   1
      C9A   CG2R61  0.2840   1
      N10   NG2R61 -0.3910   1
      C10   CG2R64  0.5060   1
      C1'    CG321  0.0530   1
      H1'     HGA2  0.0900   1
     H1''     HGA2  0.0900   1
      C2'    CG331 -0.2700   2
      H2'     HGA3  0.0900   2
     H2''     HGA3  0.0900   2
      H2T     HGA3  0.0900   2
  [ bonds ]
       N1    C2
       N1   C10
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4   C4A
      C4A    N5
      C4A   C10
       N5   C5A
      C5A    C6
      C5A   C9A
       C6    H6
       C6    C7
       C7   C7M
       C7    C8
      C7M   H71
      C7M   H72
      C7M   H73
       C8   C8M
       C8    C9
      C8M   H81
      C8M   H82
      C8M   H83
       C9    H9
       C9   C9A
      C9A   N10
      N10   C10
      N10   C1'
      C1'   H1'
      C1'  H1''
      C1'   C2'
      C2'   H2'
      C2'  H2''
      C2'   H2T
  [ impropers ]
       C2    N1    N3    O2
       C4   C4A    N3    O4

[ FLVR ]
; C14H16N4O2, 10-ethyl flavin, fully reduced state
  [ atoms ]
       N1   NG2R61 -0.4460   1
       H1     HGP1  0.3440   1
       C2   CG2R63  0.4740   1
       O2    OG2D4 -0.5040   1
       N3   NG2R61 -0.4150   1
       H3     HGP1  0.3320   1
       C4   CG2R63  0.5510   1
       O4    OG2D4 -0.5210   1
      C4A   CG2R62 -0.1080   1
       N5    NG311 -0.4890   1
       H5   HGPAM1  0.3440   1
      C5A   CG2R61  0.1240   1
       C6   CG2R61 -0.2350   1
       H6    HGR61  0.1710   1
       C7   CG2R61  0.0510   1
      C7M    CG331 -0.2660   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8   CG2R61  0.0510   1
      C8M    CG331 -0.2750   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       C9   CG2R61 -0.2140   1
       H9    HGR61  0.1750   1
      C9A   CG2R61  0.0950   1
      N10    NG301 -0.4440   1
      C10   CG2R64  0.4900   1
      C1'    CG321 -0.0050   1
      H1'     HGA2  0.0900   1
     H1''     HGA2  0.0900   1
      C2'    CG331 -0.2700   2
      H2'     HGA3  0.0900   2
     H2''     HGA3  0.0900   2
      H2T     HGA3  0.0900   2
  [ bonds ]
       N1    H1
       N1    C2
       N1   C10
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4   C4A
      C4A    N5
      C4A   C10
       N5    H5
       N5   C5A
      C5A    C6
      C5A   C9A
       C6    H6
       C6    C7
       C7   C7M
       C7    C8
      C7M   H71
      C7M   H72
      C7M   H73
       C8   C8M
       C8    C9
      C8M   H81
      C8M   H82
      C8M   H83
       C9    H9
       C9   C9A
      C9A   N10
      N10   C10
      N10   C1'
      C1'   H1'
      C1'  H1''
      C1'   C2'
      C2'   H2'
      C2'  H2''
      C2'   H2T
  [ impropers ]
       C2    N1    N3    O2
       C4   C4A    N3    O4

[ FMNO ]
; C17H19N4O9P1, flavin mononucleotide, oxidized state
  [ atoms ]
       N1    NG2D1 -0.5980   1
       C2    CG2O6  0.6910   1
       O2    OG2D1 -0.5060   1
       N3    NG2S1 -0.5080   1
       H3     HGP1  0.3380   1
       C4    CG2O1  0.3410   1
       O4    OG2D1 -0.4190   1
      C4A   CG2R61  0.3360   1
       N5   NG2R60 -0.5050   1
      C5A   CG2R61  0.2000   1
       C6   CG2R61 -0.2290   1
       H6    HGR61  0.1850   1
       C7   CG2R61  0.0560   1
      C7M    CG331 -0.2510   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8   CG2R61  0.0650   1
      C8M    CG331 -0.2310   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       C9   CG2R61 -0.2710   1
       H9    HGR61  0.1340   1
      C9A   CG2R61  0.2840   1
      N10   NG2R61 -0.3910   1
      C10   CG2R64  0.5060   1
      C1'    CG321  0.0530   1
      H1'     HGA2  0.0900   1
     H1''     HGA2  0.0900   1
      C2'    CG311  0.1400   2
      H2'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     HO2'     HGP1  0.4200   2
      C3'    CG311  0.1400   3
      H3'     HGA1  0.0900   3
      O3'    OG311 -0.6500   3
     HO3'     HGP1  0.4200   3
      C4'    CG311  0.1400   4
      H4'     HGA1  0.0900   4
      O4'    OG311 -0.6500   4
     HO4'     HGP1  0.4200   4
      C5'    CG321 -0.1800   5
      H5'     HGA2  0.0900   5
     H5''     HGA2  0.0900   5
      O5'    OG303 -0.4000   6
        P      PG2  1.1000   6
      O1P    OG2P1 -0.9000   6
      O2P    OG2P1 -0.9000   6
      O3P    OG2P1 -0.9000   6
  [ bonds ]
       N1    C2
       N1   C10
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4   C4A
      C4A    N5
      C4A   C10
       N5   C5A
      C5A    C6
      C5A   C9A
       C6    H6
       C6    C7
       C7   C7M
       C7    C8
      C7M   H71
      C7M   H72
      C7M   H73
       C8   C8M
       C8    C9
      C8M   H81
      C8M   H82
      C8M   H83
       C9    H9
       C9   C9A
      C9A   N10
      N10   C10
      N10   C1'
      C1'   H1'
      C1'  H1''
      C1'   C2'
      C2'   H2'
      C2'   O2'
      C2'   C3'
      O2'  HO2'
      C3'   H3'
      C3'   O3'
      C3'   C4'
      O3'  HO3'
      C4'   H4'
      C4'   O4'
      C4'   C5'
      O4'  HO4'
      C5'   H5'
      C5'  H5''
      C5'   O5'
      O5'     P
        P   O1P
        P   O2P
        P   O3P
  [ impropers ]
       C2    N1    N3    O2
       C4   C4A    N3    O4

[ FMNR ]
; C17H21N4O9P1, flavin mononucleotide, fully reduced state
  [ atoms ]
       N1   NG2R61 -0.4460   1
       H1     HGP1  0.3440   1
       C2   CG2R63  0.4740   1
       O2    OG2D4 -0.5040   1
       N3   NG2R61 -0.4150   1
       H3     HGP1  0.3320   1
       C4   CG2R63  0.5510   1
       O4    OG2D4 -0.5210   1
      C4A   CG2R62 -0.1080   1
       N5    NG311 -0.4890   1
       H5   HGPAM1  0.3440   1
      C5A   CG2R61  0.1240   1
       C6   CG2R61 -0.2350   1
       H6    HGR61  0.1710   1
       C7   CG2R61  0.0510   1
      C7M    CG331 -0.2660   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8   CG2R61  0.0510   1
      C8M    CG331 -0.2750   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       C9   CG2R61 -0.2140   1
       H9    HGR61  0.1750   1
      C9A   CG2R61  0.0950   1
      N10    NG301 -0.4440   1
      C10   CG2R64  0.4900   1
      C1'    CG321 -0.0050   1
      H1'     HGA2  0.0900   1
     H1''     HGA2  0.0900   1
      C2'    CG311  0.1400   2
      H2'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     HO2'     HGP1  0.4200   2
      C3'    CG311  0.1400   3
      H3'     HGA1  0.0900   3
      O3'    OG311 -0.6500   3
     HO3'     HGP1  0.4200   3
      C4'    CG311  0.1400   4
      H4'     HGA1  0.0900   4
      O4'    OG311 -0.6500   4
     HO4'     HGP1  0.4200   4
      C5'    CG321 -0.1800   5
      H5'     HGA2  0.0900   5
     H5''     HGA2  0.0900   5
      O5'    OG303 -0.4000   6
        P      PG2  1.1000   6
      O1P    OG2P1 -0.9000   6
      O2P    OG2P1 -0.9000   6
      O3P    OG2P1 -0.9000   6
  [ bonds ]
       N1    C2
       N1   C10
       N1    H1
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4   C4A
      C4A    N5
      C4A   C10
       N5   C5A
       N5    H5
      C5A    C6
      C5A   C9A
       C6    H6
       C6    C7
       C7   C7M
       C7    C8
      C7M   H71
      C7M   H72
      C7M   H73
       C8   C8M
       C8    C9
      C8M   H81
      C8M   H82
      C8M   H83
       C9    H9
       C9   C9A
      C9A   N10
      N10   C10
      N10   C1'
      C1'   H1'
      C1'  H1''
      C1'   C2'
      C2'   H2'
      C2'   O2'
      C2'   C3'
      O2'  HO2'
      C3'   H3'
      C3'   O3'
      C3'   C4'
      O3'  HO3'
      C4'   H4'
      C4'   O4'
      C4'   C5'
      O4'  HO4'
      C5'   H5'
      C5'  H5''
      C5'   O5'
      O5'     P
        P   O1P
        P   O2P
        P   O3P
  [ impropers ]
       C2    N1    N3    O2
       C4   C4A    N3    O4

[ FORA ]
; CHO2, formate, from acetate, sz & kevo
  [ atoms ]
       C1    CG2O3  0.5200   1
       O2    OG2D2 -0.7600   1
       O3    OG2D2 -0.7600   1
       H4    HGR52  0.0000   1
  [ bonds ]
       C1    H4
       C1    O2
       C1    O3
  [ impropers ]
       C1    O2    O3    H4

[ FORH ]
; CH2O2, formic acid, xxwy
  [ atoms ]
        C    CG2O2  0.3800   1
        H    HGR52  0.1100   1
       O2    OG2D1 -0.4000   1
       O1    OG311 -0.4900   1
      HO1     HGP1  0.4000   1
  [ bonds ]
        C    O1
        C     H
       O1   HO1
        C    O2
  [ impropers ]
        C    O2    O1     H

[ FORM ]
; CH3NO, formamide, adm jr.
  [ atoms ]
       HA    HGR52  0.0800   1
        C    CG2O1  0.4200   1
        N    NG2S2 -0.6900   1
       HC     HGP1  0.3500   1
       HT     HGP1  0.3500   1
        O    OG2D1 -0.5100   1
  [ bonds ]
        C    HA
        C     N
        N    HC
        N    HT
        C     O
  [ impropers ]
        C     N     O    HA

[ FTAZ ]
; C8H6N2, Phthalazine, erh
  [ atoms ]
       C1   CG2R61  0.3400   1
       H1    HGR62  0.0800   1
       N2   NG2R62 -0.4900   1
       N3   NG2R62 -0.4900   1
       C4   CG2R61  0.3400   1
       H4    HGR62  0.0800   1
       C5   CG2R61  0.0700   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61  0.0700   1
  [ bonds ]
       C1    N2
       N2    N3
       N3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C5   C10
       C1   C10
       C1    H1
       C4    H4
       C6    H6
       C7    H7
       C8    H8
       C9    H9

[ FURA ]
; C4H4O, furan
  [ atoms ]
       C1   CG2R51  0.1000   1
       H1    HGR52  0.1400   1
       C2   CG2R51 -0.2500   1
       H2    HGR51  0.1500   1
       C3   CG2R51 -0.2500   1
       H3    HGR51  0.1500   1
       C4   CG2R51  0.1000   1
       H4    HGR52  0.1400   1
       O5   OG2R50 -0.2800   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    O5
       O5    C1

[ G3PABR ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CG1    CG311 -0.0900  29
      HG1     HGA1  0.0900  29
      CG2    CG324  0.2000  30
     HG21     HGA2  0.0900  30
     HG22     HGA2  0.0900  30
      NG3    NG3P2 -0.4000  30
     HG31     HGP2  0.3200  30
     HG32     HGP2  0.3200  30
      CG4    CG324  0.2000  30
     HG41     HGA2  0.0900  30
     HG42     HGA2  0.0900  30
      CG5    CG321 -0.1800  31
     HG51     HGA2  0.0900  31
     HG52     HGA2  0.0900  31
      CG6    CG321 -0.1800  32
     HG61     HGA2  0.0900  32
     HG62     HGA2  0.0900  32
       CZ   CG2R61  0.0000  33
      CD1   CG2R61 -0.1150  33
      HD1    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  33
      HD2    HGR61  0.1150  33
      CE1   CG2R61 -0.1150  33
      HE1    HGR61  0.1150  33
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
       CP   CG2R61 -0.1150  33
       HP    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   NG3
      NG3  HG31
      NG3  HG32
      NG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NT    OG
       CA   CC1   OA1   OA2

[ G3PABS ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CG1    CG311 -0.0900  29
      HG1     HGA1  0.0900  29
      CG2    CG324  0.2000  30
     HG21     HGA2  0.0900  30
     HG22     HGA2  0.0900  30
      NG3    NG3P2 -0.4000  30
     HG31     HGP2  0.3200  30
     HG32     HGP2  0.3200  30
      CG4    CG324  0.2000  30
     HG41     HGA2  0.0900  30
     HG42     HGA2  0.0900  30
      CG5    CG321 -0.1800  31
     HG51     HGA2  0.0900  31
     HG52     HGA2  0.0900  31
      CG6    CG321 -0.1800  32
     HG61     HGA2  0.0900  32
     HG62     HGA2  0.0900  32
       CZ   CG2R61  0.0000  33
      CD1   CG2R61 -0.1150  33
      HD1    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  33
      HD2    HGR61  0.1150  33
      CE1   CG2R61 -0.1150  33
      HE1    HGR61  0.1150  33
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
       CP   CG2R61 -0.1150  33
       HP    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   NG3
      NG3  HG31
      NG3  HG32
      NG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NT    OG
       CA   CC1   OA1   OA2

[ G3PR ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CG1    CG311 -0.0900  29
      HG1     HGA1  0.0900  29
      CG2    CG324  0.2000  30
     HG21     HGA2  0.0900  30
     HG22     HGA2  0.0900  30
      NG3    NG3P2 -0.4000  30
     HG31     HGP2  0.3200  30
     HG32     HGP2  0.3200  30
      CG4    CG324  0.2000  30
     HG41     HGA2  0.0900  30
     HG42     HGA2  0.0900  30
      CG5    CG321 -0.1800  31
     HG51     HGA2  0.0900  31
     HG52     HGA2  0.0900  31
      CG6    CG321 -0.1800  32
     HG61     HGA2  0.0900  32
     HG62     HGA2  0.0900  32
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   NG3
      NG3  HG31
      NG3  HG32
      NG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NT    OG

[ G3PS ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CG1    CG311 -0.0900  29
      HG1     HGA1  0.0900  29
      CG2    CG324  0.2000  30
     HG21     HGA2  0.0900  30
     HG22     HGA2  0.0900  30
      NG3    NG3P2 -0.4000  30
     HG31     HGP2  0.3200  30
     HG32     HGP2  0.3200  30
      CG4    CG324  0.2000  30
     HG41     HGA2  0.0900  30
     HG42     HGA2  0.0900  30
      CG5    CG321 -0.1800  31
     HG51     HGA2  0.0900  31
     HG52     HGA2  0.0900  31
      CG6    CG321 -0.1800  32
     HG61     HGA2  0.0900  32
     HG62     HGA2  0.0900  32
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   NG3
      NG3  HG31
      NG3  HG32
      NG3   CG4
      CG4  HG41
      CG4  HG42
      CG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NT    OG

[ G4MP ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CGT    CG321 -0.1800  29
     HGT1     HGA2  0.0900  29
     HGT2     HGA2  0.0900  29
      CG1    CG311 -0.0900  30
      HG1     HGA1  0.0900  30
      CG2    CG321 -0.1800  31
     HG21     HGA2  0.0900  31
     HG22     HGA2  0.0900  31
      CG3    CG324  0.2000  32
     HG31     HGA2  0.0900  32
     HG32     HGA2  0.0900  32
      NG4    NG3P2 -0.4000  32
     HG41     HGP2  0.3200  32
     HG42     HGP2  0.3200  32
      CG5    CG324  0.2000  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
      CG6    CG321 -0.1800  33
     HG61     HGA2  0.0900  33
     HG62     HGA2  0.0900  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CGT
      CGT  HGT1
      CGT  HGT2
      CGT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   CG3
      CG3  HG31
      CG3  HG32
      CG3   NG4
      NG4  HG41
      NG4  HG42
      NG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NT    OG

[ G4MPAB ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CGT    CG321 -0.1800  29
     HGT1     HGA2  0.0900  29
     HGT2     HGA2  0.0900  29
      CG1    CG311 -0.0900  30
      HG1     HGA1  0.0900  30
      CG2    CG321 -0.1800  31
     HG21     HGA2  0.0900  31
     HG22     HGA2  0.0900  31
      CG3    CG324  0.2000  32
     HG31     HGA2  0.0900  32
     HG32     HGA2  0.0900  32
      NG4    NG3P2 -0.4000  32
     HG41     HGP2  0.3200  32
     HG42     HGP2  0.3200  32
      CG5    CG324  0.2000  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
      CG6    CG321 -0.1800  33
     HG61     HGA2  0.0900  33
     HG62     HGA2  0.0900  33
       CZ   CG2R61  0.0000  34
      CD1   CG2R61 -0.1150  34
      HD1    HGR61  0.1150  34
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
      CE1   CG2R61 -0.1150  34
      HE1    HGR61  0.1150  34
      CE2   CG2R61 -0.1150  34
      HE2    HGR61  0.1150  34
       CP   CG2R61 -0.1150  34
       HP    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CGT
      CGT  HGT1
      CGT  HGT2
      CGT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   CG3
      CG3  HG31
      CG3  HG32
      CG3   NG4
      NG4  HG41
      NG4  HG42
      NG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NT    OG
       CA   CC1   OA1   OA2

[ G4P ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CG1    CG311 -0.0900  29
      HG1     HGA1  0.0900  29
      CG2    CG321 -0.1800  30
     HG21     HGA2  0.0900  30
     HG22     HGA2  0.0900  30
      CG3    CG324  0.2000  31
     HG31     HGA2  0.0900  31
     HG32     HGA2  0.0900  31
      NG4    NG3P2 -0.4000  31
     HG41     HGP2  0.3200  31
     HG42     HGP2  0.3200  31
      CG5    CG324  0.2000  31
     HG51     HGA2  0.0900  31
     HG52     HGA2  0.0900  31
      CG6    CG321 -0.1800  32
     HG61     HGA2  0.0900  32
     HG62     HGA2  0.0900  32
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   CG3
      CG3  HG31
      CG3  HG32
      CG3   NG4
      NG4  HG41
      NG4  HG42
      NG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NT    OG

[ G4PAB ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311  0.1700  25
      HC1     HGA1  0.0900  25
       CA    CG2O2  0.9000  25
      OA1    OG2D1 -0.6300  25
      OA2    OG302 -0.4900  25
       CB    CG321 -0.2200  25
      HB1     HGA2  0.0900  25
      HB2     HGA2  0.0900  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CG1    CG311 -0.0900  29
      HG1     HGA1  0.0900  29
      CG2    CG321 -0.1800  30
     HG21     HGA2  0.0900  30
     HG22     HGA2  0.0900  30
      CG3    CG324  0.2000  31
     HG31     HGA2  0.0900  31
     HG32     HGA2  0.0900  31
      NG4    NG3P2 -0.4000  31
     HG41     HGP2  0.3200  31
     HG42     HGP2  0.3200  31
      CG5    CG324  0.2000  31
     HG51     HGA2  0.0900  31
     HG52     HGA2  0.0900  31
      CG6    CG321 -0.1800  32
     HG61     HGA2  0.0900  32
     HG62     HGA2  0.0900  32
       CZ   CG2R61  0.0000  33
      CD1   CG2R61 -0.1150  33
      HD1    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  33
      HD2    HGR61  0.1150  33
      CE1   CG2R61 -0.1150  33
      HE1    HGR61  0.1150  33
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
       CP   CG2R61 -0.1150  33
       HP    HGR61  0.1150  33
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CG1
      CG1   HG1
      CG1   CG2
      CG2  HG21
      CG2  HG22
      CG2   CG3
      CG3  HG31
      CG3  HG32
      CG3   NG4
      NG4  HG41
      NG4  HG42
      NG4   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG1
      OA2    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CG   CC3    NT    OG
       CA   CC1   OA1   OA2

[ GA ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.2800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O3  0.6200  27
      OG1    OG2D2 -0.7600  27
      OG2    OG2D2 -0.7600  27
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG   OG1
       CG   OG2
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   OG2   OG1   CC3

[ GABD ]
; C35H51N2O6, Gamma amino benzene glutamic acid CDCA amide, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      HO3     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      HO7     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5200  28
       OG    OG2D1 -0.5200  28
       NG    NG2S1 -0.4700  29
       HG     HGP1  0.3300  29
       CZ   CG2R61  0.1400  29
      CD1   CG2R61 -0.1150  30
      HD1    HGR61  0.1150  30
      CE1   CG2R61 -0.1150  31
      HE1    HGR61  0.1150  31
       CP   CG2R61 -0.1150  32
       HP    HGR61  0.1150  32
      CE2   CG2R61 -0.1150  33
      HE2    HGR61  0.1150  33
      CD2   CG2R61 -0.1150  34
      HD2    HGR61  0.1150  34
  [ bonds ]
       C3    O3
       C3    H3
       O3   HO3
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   HO7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NG
       NG    HG
       NG    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NG    OG

[ GA_AL ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
      CC4    CG321 -0.1800  27
     HC4A     HGA2  0.0900  27
     HC4B     HGA2  0.0900  27
      CC5    CG324  0.1300  27
     HC5A     HGA2  0.0900  27
     HC5B     HGA2  0.0900  27
       NL    NG3P3 -0.3000  27
      HL1     HGP2  0.3300  27
      HL2     HGP2  0.3300  27
      HL3     HGP2  0.3300  27
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3   CC4
      CC4  HC4A
      CC4  HC4B
      CC4   CC5
      CC5  HC5A
      CC5  HC5B
      CC5    NL
       NL   HL1
       NL   HL2
       NL   HL3
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1

[ GBGA ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321  0.0800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O2  0.9000  27
      OG1    OG2D1 -0.6300  27
      OG2    OG302 -0.4900  27
       CB    CG321 -0.2200  27
      HB1     HGA2  0.0900  27
      HB2     HGA2  0.0900  27
       CZ   CG2R61  0.0000  27
      CD1   CG2R61 -0.1150  27
      HD1    HGR61  0.1150  27
      CD2   CG2R61 -0.1150  27
      HD2    HGR61  0.1150  27
      CE1   CG2R61 -0.1150  27
      HE1    HGR61  0.1150  27
      CE2   CG2R61 -0.1150  27
      HE2    HGR61  0.1150  27
       CP   CG2R61 -0.1150  27
       HP    HGR61  0.1150  27
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG   OG1
       CG   OG2
      OG2    CB
       CB   HB1
       CB   HB2
       CB    CZ
       CZ   CD1
      CD1   HD1
      CD1   CE1
      CE1   HE1
      CE1    CP
       CP    HP
       CP   CE2
      CE2   HE2
      CE2   CD2
      CD2   HD2
      CD2    CZ
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3   OG1   OG2

[ GBL ]
; C4H6O2, Gamma-butyrolactone (aka. oxolan-2-one which provided atom numbering), ctsai
  [ atoms ]
       O1   OG3C51 -0.2700   1
       C2   CG2R53  0.1500   1
       O2    OG2D1 -0.3900   1
       C3   CG3C52  0.0700   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4   CG3C52 -0.1900   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C52  0.0900   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       O1    C5
       O1    C2
       C2    C3
       C2    O2
       C3    C4
       C3   H31
       C3   H32
       C4    C5
       C4   H41
       C4   H42
       C5   H51
       C5   H52
  [ impropers ]
       C2    C3    O2    O1

[ GBP ]
; C29H47N2O6, Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321 -0.1800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O1  0.5100  28
       OG    OG2D1 -0.5100  28
       NT    NG2S1 -0.4700  28
      HT1     HGP1  0.4700  28
      CG4    CG311 -0.0900  29
      HG4     HGA1  0.0900  29
      CG3    CG321 -0.1800  30
     HG31     HGA2  0.0900  30
     HG32     HGA2  0.0900  30
      CG2    CG324  0.1500  31
     HG21     HGA2  0.0900  31
     HG22     HGA2  0.0900  31
      NG1    NG3P1 -0.4000  31
      HG1     HGP2  0.3200  31
      CBG    CG324  0.1500  31
     HBG1     HGA2  0.0900  31
     HBG2     HGA2  0.0900  31
      CG6    CG324  0.1500  31
     HG61     HGA2  0.0900  31
     HG62     HGA2  0.0900  31
      CG5    CG321 -0.1800  32
     HG51     HGA2  0.0900  32
     HG52     HGA2  0.0900  32
       CY   CG2R61  0.0900  33
      CJ1   CG2R61 -0.1150  34
      HJ1    HGR61  0.1150  34
      CJ2   CG2R61 -0.1150  35
      HJ2    HGR61  0.1150  35
      CK1   CG2R61 -0.1150  36
      HK1    HGR61  0.1150  36
      CK2   CG2R61 -0.1150  37
      HK2    HGR61  0.1150  37
       CQ   CG2R61 -0.1150  38
       HQ    HGR61  0.1150  38
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1   CC2
      CC1    CA
       CA   OA1
       CA   OA2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG    OG
       CG    NT
       NT   HT1
       NT   CG4
      CG4   HG4
      CG4   CG3
      CG3  HG31
      CG3  HG32
      CG3   CG2
      CG2  HG21
      CG2  HG22
      CG2   NG1
      NG1   HG1
      NG1   CBG
      NG1   CG6
      CG6  HG61
      CG6  HG62
      CG6   CG5
      CG5  HG51
      CG5  HG52
      CG5   CG4
      CBG  HBG1
      CBG  HBG2
      CBG    CY
       CY   CJ1
      CJ1   HJ1
      CJ1   CK1
      CK1   HK1
      CK1    CQ
       CQ    HQ
       CQ   CK2
      CK2   HK2
      CK2   CJ2
      CJ2   HJ2
      CJ2    CY
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3    NT    OG

[ GCA ]
; C24H39O5, Cholic Acid, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG311  0.1400  13
      H12     HGA1  0.0900  13
      O12    OG311 -0.6500  13
     H12'     HGP1  0.4200  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
       CD    CG2O1  0.5100  24
      OE1    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
       CG    CG321 -0.2800  24
      HG1     HGA2  0.0900  24
      HG2     HGA2  0.0900  24
      CDG    CG2O3  0.6200  24
     OEG1    OG2D2 -0.7600  24
     OEG2    OG2D2 -0.7600  24
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12   H12
      C12   O12
      O12  H12'
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CD
       CD   OE1
       CD     N
        N    HN
        N    CG
       CG   HG1
       CG   HG2
       CG   CDG
      CDG  OEG1
      CDG  OEG2
  [ impropers ]
       CD   C23     N   OE1
      CDG  OEG1  OEG2    CG

[ GCDCA ]
; C24H39O4, CHENODEOXYCHOLIC ACID, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
       CD    CG2O1  0.5100  24
      OE1    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
       CG    CG321 -0.2800  24
      HG1     HGA2  0.0900  24
      HG2     HGA2  0.0900  24
      CDG    CG2O3  0.6200  24
     OEG1    OG2D2 -0.7600  24
     OEG2    OG2D2 -0.7600  24
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CD
       CD   OE1
       CD     N
        N    HN
        N    CG
       CG   HG1
       CG   HG2
       CG   CDG
      CDG  OEG1
      CDG  OEG2
  [ impropers ]
       CD   C23     N   OE1
      CDG  OEG1  OEG2    CG

[ GDCA ]
; C24H39O4, deoxycholic acid(DCA), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG321 -0.1800   5
      H7A     HGA2  0.0900   5
      H7B     HGA2  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG311  0.1400  13
      H12     HGA1  0.0900  13
      O12    OG311 -0.6500  13
     H12'     HGP1  0.4200  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
       CD    CG2O1  0.5100  24
      OE1    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
       CG    CG321 -0.2800  24
      HG1     HGA2  0.0900  24
      HG2     HGA2  0.0900  24
      CDG    CG2O3  0.6200  24
     OEG1    OG2D2 -0.7600  24
     OEG2    OG2D2 -0.7600  24
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12   H12
      C12   O12
      O12  H12'
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CD
       CD   OE1
       CD     N
        N    HN
        N    CG
       CG   HG1
       CG   HG2
       CG   CDG
      CDG  OEG1
      CDG  OEG2
  [ impropers ]
       CD   C23     N   OE1
      CDG  OEG1  OEG2    CG

[ GLCA ]
; C24H39O3, LITHOCHOLIC ACID (LCA), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG321 -0.1800   5
      H7A     HGA2  0.0900   5
      H7B     HGA2  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
       CD    CG2O1  0.5100  24
      OE1    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
       CG    CG321 -0.2800  24
      HG1     HGA2  0.0900  24
      HG2     HGA2  0.0900  24
      CDG    CG2O3  0.6200  24
     OEG1    OG2D2 -0.7600  24
     OEG2    OG2D2 -0.7600  24
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CD
       CD   OE1
       CD     N
        N    HN
        N    CG
       CG   HG1
       CG   HG2
       CG   CDG
      CDG  OEG1
      CDG  OEG2
  [ impropers ]
       CD   C23     N   OE1
      CDG  OEG1  OEG2    CG

[ GLYC ]
; C7H12O4, Model compound for glycerol headgroup the
  [ atoms ]
       C3    CG331 -0.2700   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       C1    CG321  0.0800   2
      H11     HGA2  0.0900   2
      H12     HGA2  0.0900   2
       O4    OG302 -0.4900   2
       C5    CG2O2  0.9000   2
       O6    OG2D1 -0.6300   2
       C7    CG331 -0.3100   2
      H71     HGA3  0.0900   2
      H72     HGA3  0.0900   2
      H73     HGA3  0.0900   2
       C2    CG311  0.1700   3
      H21     HGA1  0.0900   3
       O8    OG302 -0.4900   3
       C9    CG2O2  0.9000   3
      O10    OG2D1 -0.6300   3
      C11    CG331 -0.3100   3
     H111     HGA3  0.0900   3
     H112     HGA3  0.0900   3
     H113     HGA3  0.0900   3
  [ bonds ]
       C1    C2
       C2    C3
       C1    O4
       O4    C5
       C5    C7
       C5    O6
       C2    O8
       O8    C9
       C9   C11
       C9   O10
       C1   H11
       C1   H12
       C2   H21
       C3   H31
       C3   H32
       C3   H33
       C7   H71
       C7   H72
       C7   H73
      C11  H111
      C11  H112
      C11  H113
  [ impropers ]
       C5    C7    O6    O4
       C9   C11   O10    O8

[ GLYN ]
; C2H5NO2, neutral glycine
  [ atoms ]
        N    NG321 -0.9600   1
      HT1   HGPAM2  0.3400   1
      HT2   HGPAM2  0.3400   1
       CA    CG321  0.1000   1
      HA1     HGA2  0.0900   1
      HA2     HGA2  0.0900   1
        C    CG2O2  0.7500   2
      OT1    OG2D1 -0.5500   2
      OT2    OG311 -0.6300   2
      HO2     HGP1  0.4300   2
  [ bonds ]
        N    CA
       CA     C
        C   OT2
      OT2   HO2
        N   HT1
        N   HT2
       CA   HA1
       CA   HA2
      OT1     C
  [ impropers ]
        C    CA   OT1   OT2

[ GMGA ]
; C29H45NO7, GLUTAMIC ACID CDCA AMIDE, cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
      C24    CG2O1  0.5100  24
      O24    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
      CC1    CG311 -0.1900  25
      HC1     HGA1  0.0900  25
       CA    CG2O3  0.6200  25
      OA1    OG2D2 -0.7600  25
      OA2    OG2D2 -0.7600  25
      CC2    CG321 -0.1800  26
     HC2A     HGA2  0.0900  26
     HC2B     HGA2  0.0900  26
      CC3    CG321  0.0800  27
     HC3A     HGA2  0.0900  27
     HC3B     HGA2  0.0900  27
       CG    CG2O2  0.9000  27
      OG1    OG2D1 -0.6300  27
      OG2    OG302 -0.4900  27
       CM    CG331 -0.3100  27
      HM1     HGA3  0.0900  27
      HM2     HGA3  0.0900  27
      HM3     HGA3  0.0900  27
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   O24
      C24     N
        N    HN
        N   CC1
      CC1   HC1
      CC1    CA
       CA   OA1
       CA   OA2
      CC1   CC2
      CC2  HC2A
      CC2  HC2B
      CC2   CC3
      CC3  HC3A
      CC3  HC3B
      CC3    CG
       CG   OG1
       CG   OG2
      OG2    CM
       CM   HM1
       CM   HM2
       CM   HM3
  [ impropers ]
      C24   C23     N   O24
       CA   OA2   OA1   CC1
       CG   CC3   OG1   OG2

[ GPC ]
; C8H20NO6P, glycerolphosphorylcholine
  [ atoms ]
        N    NG3P0 -0.6000   1
       C1    CG324 -0.1000   1
       C2    CG334 -0.3500   1
       C3    CG334 -0.3500   1
       C4    CG334 -0.3500   1
      H11     HGP5  0.2500   1
      H12     HGP5  0.2500   1
      H21     HGP5  0.2500   1
      H22     HGP5  0.2500   1
      H23     HGP5  0.2500   1
      H31     HGP5  0.2500   1
      H32     HGP5  0.2500   1
      H33     HGP5  0.2500   1
      H41     HGP5  0.2500   1
      H42     HGP5  0.2500   1
      H43     HGP5  0.2500   1
       C5    CG321 -0.0800   2
      H51     HGA2  0.0900   2
      H52     HGA2  0.0900   2
        P      PG1  1.5000   2
       O3    OG2P1 -0.7800   2
       O4    OG2P1 -0.7800   2
       O1    OG303 -0.5700   2
       O2    OG303 -0.5700   2
      CG1    CG321 -0.0800   2
     HG11     HGA2  0.0900   2
     HG12     HGA2  0.0900   2
      CG2    CG311  0.1400   3
     HG21     HGA1  0.0900   3
      OG2    OG311 -0.6500   3
      HO2     HGP1  0.4200   3
      CG3    CG321  0.0500   4
     HG31     HGA2  0.0900   4
     HG32     HGA2  0.0900   4
      OG3    OG311 -0.6500   4
      HO3     HGP1  0.4200   4
  [ bonds ]
      CG1    O2
      CG1  HG11
      CG1  HG12
      CG2   CG1
      CG2  HG21
      CG2   OG2
      OG2   HO2
      CG3   CG2
      CG3  HG31
      CG3  HG32
      CG3   OG3
      OG3   HO3
        N    C1
        N    C2
        N    C3
        N    C4
       C1   H11
       C1   H12
       C1    C5
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33
       C4   H41
       C4   H42
       C4   H43
       C5   H51
       C5   H52
        P    O1
        P    O2
        P    O3
        P    O4
       O1    C5

[ GTGN ]
; C10H16N5O13P3S1, neutral form of guanine-triphosphate-gamma-sulphur; GTP is based on ATP;
  [ atoms ]
      C4'   CG3C51  0.1600   1
      H4'     HGA1  0.0900   1
      O4'   OG3C51 -0.5000   1
      C1'   CG3C51  0.1600   1
      H1'     HGA1  0.0900   1
       N9   NG2R51 -0.0200   2
       C4   CG2RC0  0.2600   2
       N2    NG2S3 -0.6800   2
      H21     HGP4  0.3200   2
      H22     HGP4  0.3500   2
       N3   NG2R62 -0.7400   2
       C2   CG2R64  0.7500   2
       N1   NG2R61 -0.3400   2
       H1     HGP1  0.2600   2
       C6   CG2R63  0.5400   2
       O6    OG2D4 -0.5100   2
       C5   CG2RC0  0.0000   2
       N7   NG2R50 -0.6000   2
       C8   CG2R53  0.2500   2
       H8    HGR52  0.1600   2
      C2'   CG3C51  0.1400   3
     H2''     HGA1  0.0900   3
      O2'    OG311 -0.6500   3
      H2'     HGP1  0.4200   3
      C3'   CG3C51  0.1400   4
      H3'     HGA1  0.0900   4
      O3'    OG311 -0.6500   4
      H3T     HGP1  0.4200   4
      C5'    CG321 -0.0800   5
      H5'     HGA2  0.0900   5
     H5''     HGA2  0.0900   5
      O5'    OG303 -0.6800   5
       PA      PG0  1.4000   5
      O1A    OG311 -0.6200   5
      H1A     HGP1  0.4200   5
      O2A    OG2P1 -0.6200   5
      O3A    OG304 -0.6800   5
       PB      PG0  1.5000   5
      O1B    OG311 -0.6200   5
      H1B     HGP1  0.4200   5
      O2B    OG2P1 -0.6200   5
      O3B    OG304 -0.5300   5
       PG      PG0  1.5500   5
      O1G    OG311 -0.6200   5
      H1G     HGP1  0.4200   5
      S2G    SG2P1 -0.6200   5
      O3G    OG311 -0.6200   5
      H3G     HGP1  0.4200   5
  [ bonds ]
      O5'   C5'
      O5'    PA
       PA   O1A
       PA   O2A
       PA   O3A
      O3A    PB
       PB   O1B
       PB   O2B
       PB   O3B
      O3B    PG
       PG   O1G
       PG   S2G
       PG   O3G
      O3G   H3G
      O1G   H1G
      O1A   H1A
      O1B   H1B
      C5'   C4'
      C4'   O4'
      C4'   C3'
      O4'   C1'
      C1'    N9
      C1'   C2'
       N9    C4
       N9    C8
       C4    N3
       C2    N2
       C2    N1
       N2   H21
       N2   H22
       N1    H1
       N1    C6
       C6    C5
       C5    N7
      C2'   C3'
      C3'   O3'
      O3'   H3T
      C2'   O2'
      O2'   H2'
      C1'   H1'
      C2'  H2''
      C3'   H3'
      C4'   H4'
      C5'   H5'
      C5'  H5''
       C8    H8
       C2    N3
       C4    C5
       N7    C8
       C6    O6
  [ impropers ]
       N2   H22   H21    C2
       C2    N1    N3    N2
       C6    C5    N1    O6

[ GTNS ]
; C10H15N5O12P3S2, neutral form of guanine-triphosphate-gamma-di-sulphur; GTP is based on ATP;
  [ atoms ]
      C4'   CG3C51  0.1600   1
      H4'     HGA1  0.0900   1
      O4'   OG3C51 -0.5000   1
      C1'   CG3C51  0.1600   1
      H1'     HGA1  0.0900   1
       N9   NG2R51 -0.0200   2
       C4   CG2RC0  0.2600   2
       N2    NG2S3 -0.6800   2
      H21     HGP4  0.3200   2
      H22     HGP4  0.3500   2
       N3   NG2R62 -0.7400   2
       C2   CG2R64  0.7500   2
       N1   NG2R61 -0.3400   2
       H1     HGP1  0.2600   2
       C6   CG2R63  0.5400   2
       O6    OG2D4 -0.5100   2
       C5   CG2RC0  0.0000   2
       N7   NG2R50 -0.6000   2
       C8   CG2R53  0.2500   2
       H8    HGR52  0.1600   2
      C2'   CG3C51  0.1400   3
     H2''     HGA1  0.0900   3
      O2'    OG311 -0.6500   3
      H2'     HGP1  0.4200   3
      C3'   CG3C51  0.1400   4
      H3'     HGA1  0.0900   4
      O3'    OG311 -0.6500   4
      H3T     HGP1  0.4200   4
      C5'    CG321 -0.0800   5
      H5'     HGA2  0.0900   5
     H5''     HGA2  0.0900   5
      O5'    OG303 -0.6800   5
       PA      PG0  1.4000   5
      O1A    OG311 -0.6200   5
      H1A     HGP1  0.4200   5
      O2A    OG2P1 -0.6200   5
      O3A    OG304 -0.6800   5
       PB      PG0  1.5000   5
      O1B    OG311 -0.6200   5
      H1B     HGP1  0.4200   5
      O2B    OG2P1 -0.6200   5
      O3B    OG304 -0.5300   5
       PG      PG0  1.5500   5
      O1G    OG311 -0.6200   5
      H1G     HGP1  0.4200   5
      S2G    SG2P2 -0.4100   5
      S3G    SG2P2 -0.4100   5
  [ bonds ]
      O5'   C5'
      O5'    PA
       PA   O1A
       PA   O2A
       PA   O3A
      O3A    PB
       PB   O1B
       PB   O2B
       PB   O3B
      O3B    PG
       PG   O1G
       PG   S2G
       PG   S3G
      O1G   H1G
      O1A   H1A
      O1B   H1B
      C5'   C4'
      C4'   O4'
      C4'   C3'
      O4'   C1'
      C1'    N9
      C1'   C2'
       N9    C4
       N9    C8
       C4    N3
       C2    N2
       C2    N1
       N2   H21
       N2   H22
       N1    H1
       N1    C6
       C6    C5
       C5    N7
      C2'   C3'
      C3'   O3'
      O3'   H3T
      C2'   O2'
      O2'   H2'
      C1'   H1'
      C2'  H2''
      C3'   H3'
      C4'   H4'
      C5'   H5'
      C5'  H5''
       C8    H8
       C2    N3
       C4    C5
       N7    C8
       C6    O6
  [ impropers ]
       N2   H22   H21    C2
       C2    N1    N3    N2
       C6    C5    N1    O6

[ GTPG ]
; C10H12N5O13P3S1, guanine-triphosphate-gamma-sulphur; GTP is based on ATP;
  [ atoms ]
      C4'   CG3C51  0.1600   1
      H4'     HGA1  0.0900   1
      O4'   OG3C51 -0.5000   1
      C1'   CG3C51  0.1600   1
      H1'     HGA1  0.0900   1
       N9   NG2R51 -0.0200   2
       C4   CG2RC0  0.2600   2
       N2    NG2S3 -0.6800   2
      H21     HGP4  0.3200   2
      H22     HGP4  0.3500   2
       N3   NG2R62 -0.7400   2
       C2   CG2R64  0.7500   2
       N1   NG2R61 -0.3400   2
       H1     HGP1  0.2600   2
       C6   CG2R63  0.5400   2
       O6    OG2D4 -0.5100   2
       C5   CG2RC0  0.0000   2
       N7   NG2R50 -0.6000   2
       C8   CG2R53  0.2500   2
       H8    HGR52  0.1600   2
      C2'   CG3C51  0.1400   3
     H2''     HGA1  0.0900   3
      O2'    OG311 -0.6500   3
      H2'     HGP1  0.4200   3
      C3'   CG3C51  0.1400   4
      H3'     HGA1  0.0900   4
      O3'    OG311 -0.6500   4
      H3T     HGP1  0.4200   4
      C5'    CG321 -0.0800   5
      H5'     HGA2  0.0900   5
     H5''     HGA2  0.0900   5
      O5'    OG303 -0.6200   5
       PA      PG1  1.5000   5
      O1A    OG2P1 -0.8200   5
      O2A    OG2P1 -0.8200   5
      O3A    OG304 -0.7400   5
       PB      PG1  1.5000   5
      O1B    OG2P1 -0.8200   5
      O2B    OG2P1 -0.8200   5
      O3B    OG304 -0.8600   5
       PG      PG2  1.1000   5
      O1G    OG2S1 -0.9000   5
      S2G    SG2P1 -0.9000   5
      O3G    OG2S1 -0.9000   5
  [ bonds ]
      O5'   C5'
      O5'    PA
       PA   O1A
       PA   O2A
       PA   O3A
      O3A    PB
       PB   O1B
       PB   O2B
       PB   O3B
      O3B    PG
       PG   O1G
       PG   S2G
       PG   O3G
      C5'   C4'
      C4'   O4'
      C4'   C3'
      O4'   C1'
      C1'    N9
      C1'   C2'
       N9    C4
       N9    C8
       C4    N3
       C2    N2
       C2    N1
       N2   H21
       N2   H22
       N1    H1
       N1    C6
       C6    C5
       C5    N7
      C2'   C3'
      C3'   O3'
      O3'   H3T
      C2'   O2'
      O2'   H2'
      C1'   H1'
      C2'  H2''
      C3'   H3'
      C4'   H4'
      C5'   H5'
      C5'  H5''
       C8    H8
       C2    N3
       C4    C5
       N7    C8
       C6    O6
  [ impropers ]
       N2   H22   H21    C2
       C2    N1    N3    N2
       C6    C5    N1    O6

[ GTSS ]
; C10H12N5O12P3S2, guanine-triphosphate-gamma-di-sulphur; GTP is based on ATP;
  [ atoms ]
      C4'   CG3C51  0.1600   1
      H4'     HGA1  0.0900   1
      O4'   OG3C51 -0.5000   1
      C1'   CG3C51  0.1600   1
      H1'     HGA1  0.0900   1
       N9   NG2R51 -0.0200   2
       C4   CG2RC0  0.2600   2
       N2    NG2S3 -0.6800   2
      H21     HGP4  0.3200   2
      H22     HGP4  0.3500   2
       N3   NG2R62 -0.7400   2
       C2   CG2R64  0.7500   2
       N1   NG2R61 -0.3400   2
       H1     HGP1  0.2600   2
       C6   CG2R63  0.5400   2
       O6    OG2D4 -0.5100   2
       C5   CG2RC0  0.0000   2
       N7   NG2R50 -0.6000   2
       C8   CG2R53  0.2500   2
       H8    HGR52  0.1600   2
      C2'   CG3C51  0.1400   3
     H2''     HGA1  0.0900   3
      O2'    OG311 -0.6500   3
      H2'     HGP1  0.4200   3
      C3'   CG3C51  0.1400   4
      H3'     HGA1  0.0900   4
      O3'    OG311 -0.6500   4
      H3T     HGP1  0.4200   4
      C5'    CG321 -0.0800   5
      H5'     HGA2  0.0900   5
     H5''     HGA2  0.0900   5
      O5'    OG303 -0.6200   5
       PA      PG1  1.5000   5
      O1A    OG2P1 -0.8200   5
      O2A    OG2P1 -0.8200   5
      O3A    OG304 -0.7400   5
       PB      PG1  1.5000   5
      O1B    OG2P1 -0.8200   5
      O2B    OG2P1 -0.8200   5
      O3B    OG304 -0.8600   5
       PG      PG2  1.1000   5
      O1G    OG2S1 -0.9000   5
      S2G    SG2P2 -0.9000   5
      S3G    SG2P2 -0.9000   5
  [ bonds ]
      O5'   C5'
      O5'    PA
       PA   O1A
       PA   O2A
       PA   O3A
      O3A    PB
       PB   O1B
       PB   O2B
       PB   O3B
      O3B    PG
       PG   O1G
       PG   S2G
       PG   S3G
      C5'   C4'
      C4'   O4'
      C4'   C3'
      O4'   C1'
      C1'    N9
      C1'   C2'
       N9    C4
       N9    C8
       C4    N3
       C2    N2
       C2    N1
       N2   H21
       N2   H22
       N1    H1
       N1    C6
       C6    C5
       C5    N7
      C2'   C3'
      C3'   O3'
      O3'   H3T
      C2'   O2'
      O2'   H2'
      C1'   H1'
      C2'  H2''
      C3'   H3'
      C4'   H4'
      C5'   H5'
      C5'  H5''
       C8    H8
       C2    N3
       C4    C5
       N7    C8
       C6    O6
  [ impropers ]
       N2   H22   H21    C2
       C2    N1    N3    N2
       C6    C5    N1    O6

[ GUAN ]
; CH6N3, guandinium, K. Kuczera
  [ atoms ]
        C    CG2N1  0.6400   1
       N1    NG2P1 -0.8000   1
      H11     HGP2  0.4600   1
      H12     HGP2  0.4600   1
       N2    NG2P1 -0.8000   1
      H21     HGP2  0.4600   1
      H22     HGP2  0.4600   1
       N3    NG2P1 -0.8000   1
      H31     HGP2  0.4600   1
      H32     HGP2  0.4600   1
  [ bonds ]
        C    N2
        C    N3
        C    N1
       N1   H11
       N1   H12
       N2   H21
       N2   H22
       N3   H31
       N3   H32
  [ impropers ]
        C    N2    N3    N1

[ GUDCA ]
; C24H39O4, URSODEOXYCHOLIC ACID (UDCA), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
       CD    CG2O1  0.5100  24
      OE1    OG2D1 -0.5100  24
        N    NG2S1 -0.4700  24
       HN     HGP1  0.4700  24
       CG    CG321 -0.2800  24
      HG1     HGA2  0.0900  24
      HG2     HGA2  0.0900  24
      CDG    CG2O3  0.6200  24
     OEG1    OG2D2 -0.7600  24
     OEG2    OG2D2 -0.7600  24
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CD
       CD   OE1
       CD     N
        N    HN
        N    CG
       CG   HG1
       CG   HG2
       CG   CDG
      CDG  OEG1
      CDG  OEG2
  [ impropers ]
       CD   C23     N   OE1
      CDG  OEG1  OEG2    CG

[ HDZ1 ]
; C4H8N2O, Hydrazone model compound
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG2O1  0.5800   2
       O2    OG2D1 -0.4900   2
       N3    NG2S1 -0.3400   2
       H3     HGP1  0.3100   2
       N4    NG2D1 -0.3100   2
       C5    CG2D1 -0.2400   2
       H5     HGA4  0.2400   2
       C6    CG331 -0.0200   2
      H61     HGA3  0.0900   2
      H62     HGA3  0.0900   2
      H63     HGA3  0.0900   2
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2    O2
       C2    N3
       N3    H3
       N3    N4
       C5    H5
       C5    C6
       C6   H61
       C6   H62
       C6   H63
       N4    C5
  [ impropers ]
       C2    C1    N3    O2
       C5    C6    N4    H5

[ HDZ1B ]
; C9H10N2O, Hydrazone model compound for comparison with styrene
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG2O1  0.5800   2
       O2    OG2D1 -0.4900   2
       N3    NG2S1 -0.3400   2
       H3     HGP1  0.3100   2
       N4    NG2D1 -0.3100   2
       C5   CG2DC1 -0.2400   2
       H5     HGA4  0.2400   2
      C6G   CG2R61  0.2500   2
     C6D1   CG2R61 -0.1150   3
     H6D1    HGR61  0.1150   3
     C6D2   CG2R61 -0.1150   4
     H6D2    HGR61  0.1150   4
     C6E1   CG2R61 -0.1150   5
     H6E1    HGR61  0.1150   5
     C6E2   CG2R61 -0.1150   6
     H6E2    HGR61  0.1150   6
      C6Z   CG2R61 -0.1150   7
      H6Z    HGR61  0.1150   7
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2    O2
       C2    N3
       N3    H3
       N3    N4
       C5    H5
       N4    C5
       C5   C6G
     C6D2   C6G
     C6E1  C6D1
      C6Z  C6E2
     C6D1  H6D1
     C6D2  H6D2
     C6E1  H6E1
     C6E2  H6E2
      C6Z   H6Z
     C6D1   C6G
     C6E2  C6D2
      C6Z  C6E1
  [ impropers ]
       C2    C1    N3    O2
       C5   C6G    N4    H5

[ HDZ2 ]
; C16H13N3O2, Hydrazone containing drug-like molecule
  [ atoms ]
       HG    HGR51  0.1400   1
       CG   CG2R51 -0.1700   1
      CD2   CG2RC0  0.1100   1
      CD1   CG2R51 -0.1500   1
      HD1    HGR52  0.2200   1
      NE1   NG2R51 -0.5100   1
      HE1     HGP1  0.3700   1
      CE2   CG2RC0  0.2400   1
      CE3   CG2R61 -0.2500   1
      HE3    HGR61  0.1700   1
      CZ2   CG2R61 -0.1100   1
      CZ3   CG2R61 -0.2000   1
      HZ3    HGR61  0.1400   1
      CH2   CG2R61 -0.1400   1
      HH2    HGR61  0.1400   1
       C2    CG2O1  0.5800   2
       O2    OG2D1 -0.4900   2
       N3    NG2S1 -0.3400   2
       H3     HGP1  0.3100   2
       N4    NG2D1 -0.3100   2
       C5   CG2DC1 -0.2400   2
       H5     HGA4  0.2400   2
      CPG   CG2R61  0.2500   2
     CPD1   CG2R61 -0.1150   3
     HPD1    HGR61  0.1150   3
     CPD2   CG2R61 -0.1150   4
     HPD2    HGR61  0.1150   4
     CPE1   CG2R61 -0.1150   5
     HPE1    HGR61  0.1150   5
     CPE2   CG2R61 -0.1150   6
     HPE2    HGR61  0.1150   6
      CPZ   CG2R61  0.1100   7
      OPH    OG311 -0.5300   7
      HPH     HGP1  0.4200   7
  [ bonds ]
       CG    HG
      CD2    CG
      NE1   CD1
      CZ2   CE2
      CZ3   CH2
      CD2   CE3
      NE1   CE2
      CD1   HD1
      NE1   HE1
      CE3   HE3
      CZ3   HZ3
      CH2   HH2
      CD1    CG
      CE2   CD2
      CH2   CZ2
      CZ3   CE3
      CZ2    C2
       C2    O2
       C2    N3
       N3    H3
       N3    N4
       C5    H5
       N4    C5
       C5   CPG
     CPD2   CPG
     CPE1  CPD1
      CPZ  CPE2
     CPD1  HPD1
     CPD2  HPD2
     CPE1  HPE1
     CPE2  HPE2
      CPZ   OPH
      OPH   HPH
     CPD1   CPG
     CPE2  CPD2
      CPZ  CPE1
  [ impropers ]
       C2   CZ2    N3    O2
       C5   CPG    N4    H5

[ HDZN ]
; N2H4, Hydrazine neutral, ed
  [ atoms ]
       N1    NG3N1 -0.7800   1
      H11     HGP1  0.3900   1
      H12     HGP1  0.3900   1
       N2    NG3N1 -0.7800   2
      H21     HGP1  0.3900   2
      H22     HGP1  0.3900   2
  [ bonds ]
       N1   H11
       N1   H12
       N1    N2
       N2   H21
       N2   H22

[ HEX3 ]
; C6H8, 1,3,5-hexatriene
  [ atoms ]
       C1   CG2DC3 -0.4200   1
      H11     HGA5  0.2100   1
      H12     HGA5  0.2100   1
       C2   CG2DC2 -0.1500   1
      H21     HGA4  0.1500   1
       C3   CG2DC1 -0.1500   2
      H31     HGA4  0.1500   2
       C4   CG2DC1 -0.1500   2
      H41     HGA4  0.1500   2
       C5   CG2DC2 -0.1500   3
      H51     HGA4  0.1500   3
       C6   CG2DC3 -0.4200   4
      H61     HGA5  0.2100   4
      H62     HGA5  0.2100   4
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C1   H11
       C1   H12
       C2   H21
       C3   H31
       C4   H41
       C5   H51
       C6   H61
       C6   H62

[ HEXD ]
; C6H14O2, 1,6-hexanediol, xxwy
  [ atoms ]
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
      HO1     HGP1  0.4200   1
       C1    CG321  0.0500   1
       O1    OG311 -0.6500   1
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C2    CG321 -0.1800   2
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C3    CG321 -0.1800   3
      H41     HGA2  0.0900   4
      H42     HGA2  0.0900   4
       C4    CG321 -0.1800   4
      H51     HGA2  0.0900   5
      H52     HGA2  0.0900   5
       C5    CG321 -0.1800   5
      H61     HGA2  0.0900   6
      H62     HGA2  0.0900   6
      HO6     HGP1  0.4200   6
       C6    CG321  0.0500   6
       O6    OG311 -0.6500   6
  [ bonds ]
      H11    C1
      H12    C1
       O1    C1
       C1    C2
      H21    C2
      H22    C2
       C2    C3
       O1   HO1
      H31    C3
      H32    C3
       C3    C4
      H41    C4
      H42    C4
       C4    C5
      H51    C5
      H52    C5
       C5    C6
      H61    C6
      H62    C6
       C6    O6
       O6   HO6

[ HMBT ]
; C5H10O1, 1-hydroxyl-2-methyl butene, yxu
  [ atoms ]
      C10    CG331 -0.2700   1
     H101     HGA3  0.0900   1
     H102     HGA3  0.0900   1
     H103     HGA3  0.0900   1
      C11    CG2D1 -0.1500   2
      H11     HGA4  0.1500   2
      C12    CG2D1  0.0000   2
      C13    CG331 -0.2700   3
     H131     HGA3  0.0900   3
     H132     HGA3  0.0900   3
     H133     HGA3  0.0900   3
      C14    CG321  0.0500   4
     H141     HGA2  0.0900   4
     H142     HGA2  0.0900   4
      O14    OG311 -0.6500   4
     HO14     HGP1  0.4200   4
  [ bonds ]
     H101   C10
      C14  H141
      O14  HO14
      H11   C11
     H133   C13
      C11   C10
      C11   C12
      C10  H102
      C10  H103
      C13  H131
      C13   C12
      C13  H132
      C12   C14
      C14  H142
      C14   O14

[ HPAT ]
; C3H5O3, 2-hydroxyl propanoate, yxu
  [ atoms ]
       C5    CG331 -0.2700   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
       C7    CG311  0.1400   2
       H7     HGA1  0.0900   2
       O7    OG311 -0.6500   2
      HO7     HGP1  0.4200   2
       C8    CG2O3  0.5200   3
      O81    OG2D2 -0.7600   3
      O82    OG2D2 -0.7600   3
  [ bonds ]
       C5   H51
       C5   H52
       C5   H53
       C5    C7
       C7    H7
       C7    O7
       C7    C8
       O7   HO7
       C8   O81
       C8   O82
  [ impropers ]
       C8   O82   O81    C7

[ HPIZ ]
; C11H13N1O1, 3-(2-hydroxylpropyl)indolizine, yxu
  [ atoms ]
       C5   CG2R61 -0.1400   1
       H5    HGR61  0.1700   1
       C6   CG2R61 -0.1000   1
       H6    HGR62  0.2400   1
       N1   NG2RC0 -0.2900   1
       C7   CG2R51  0.1200   1
       C8   CG2R51 -0.2300   1
       H8    HGR51  0.2100   1
       C9   CG2R51 -0.2900   1
       H9    HGR51  0.2300   1
       C2   CG2RC0 -0.0700   1
       C3   CG2R61 -0.2200   1
       H3    HGR61  0.2400   1
       C4   CG2R61 -0.1500   1
       H4    HGR61  0.2000   1
      C14    CG321 -0.1000   1
     H141     HGA2  0.0900   1
     H142     HGA2  0.0900   1
      C15    CG311  0.1400   2
      H15     HGA1  0.0900   2
      O15    OG311 -0.6500   2
     H15O     HGP1  0.4200   2
      C16    CG331 -0.2700   3
     H161     HGA3  0.0900   3
     H162     HGA3  0.0900   3
     H163     HGA3  0.0900   3
  [ bonds ]
     H142   C14
      H15   C15
     H163   C16
     H162   C16
       H9    C9
       H3    C3
       C9    C2
       C9    C8
       C3    C2
       C3    C4
       C2    N1
       H8    C8
       C8    C7
       C4    H4
       C4    C5
       N1    C7
       N1    C6
       C7   C14
       C6    C5
       C6    H6
       C5    H5
      C14   C15
      C14  H141
      C16   C15
      C16  H161
      C15   O15
     H15O   O15

[ HPME ]
; C4H8O3, 2-hydroxyl proponate methylester, yxu
  [ atoms ]
       C5    CG331 -0.2700   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
       C7    CG311  0.1400   2
       H7     HGA1  0.0900   2
       O7    OG311 -0.6500   2
      HO7     HGP1  0.4200   2
       C8    CG2O2  0.8600   3
       O8    OG2D1 -0.6300   3
       O9    OG302 -0.4900   3
      C10    CG331 -0.0100   3
     H101     HGA3  0.0900   3
     H102     HGA3  0.0900   3
     H103     HGA3  0.0900   3
  [ bonds ]
     H102   C10
     H103   C10
      C10  H101
      C10    O9
       O8    C8
       O9    C8
       C8    C7
      HO7    O7
       C7    O7
       C7    H7
       C7    C5
      H51    C5
      H53    C5
       C5   H52
  [ impropers ]
       C8    C7    O8    O9

[ HPTY ]
; C7H12, 1-heptyne pchat
  [ atoms ]
       C1    CG1T2 -0.4100   1
       H1   HGPAM1  0.2900   1
       C2    CG1T1 -0.0730   1
       C3    CG321  0.0250   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG321 -0.1920   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5    CG321 -0.1820   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C6    CG321 -0.1780   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C7    CG331 -0.2700   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C7   H73

[ HXE2 ]
; C6H12, 2-hexene, yin/adm jr.
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG2D1 -0.1500   2
      H21     HGA4  0.1500   2
       C3    CG2D1 -0.1500   3
      H31     HGA4  0.1500   3
       C4    CG321 -0.1800   4
      H41     HGA2  0.0900   4
      H42     HGA2  0.0900   4
       C5    CG321 -0.1800   5
      H51     HGA2  0.0900   5
      H52     HGA2  0.0900   5
       C6    CG331 -0.2700   6
      H61     HGA3  0.0900   6
      H62     HGA3  0.0900   6
      H63     HGA3  0.0900   6
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2   H21
       C2    C3
       C3   H31
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6   H63

[ HXYN ]
; C6H10, 1-hexyne pchat
  [ atoms ]
       C1    CG1T2 -0.4100   1
       H1   HGPAM1  0.2900   1
       C2    CG1T1 -0.0730   1
       C3    CG321  0.0250   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG321 -0.1940   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5    CG321 -0.1780   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C6    CG331 -0.2700   1
      H61     HGA3  0.0900   1
      H62     HGA3  0.0900   1
      H63     HGA3  0.0900   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    C3
       C3    C4
       C3   H31
       C3   H32
       C4    C5
       C5    C6
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C6   H63

[ IDAM ]
; C9H10N2, 3-aminomethyl indole, yxu
  [ atoms ]
       N9   NG2R51 -0.5200   1
       H9     HGP1  0.3600   1
       C8   CG2R51 -0.1500   1
       H8    HGR52  0.2100   1
       C7   CG2R51 -0.1000   1
       C5   CG2RC0  0.1600   1
       C6   CG2R61 -0.2600   1
       H6    HGR61  0.2000   1
       C1   CG2R61 -0.2400   1
       H1    HGR61  0.2000   1
       C2   CG2R61 -0.2000   1
       H2    HGR61  0.2000   1
       C3   CG2R61 -0.2800   1
       H3    HGR61  0.1900   1
       C4   CG2RC0  0.2300   1
      C10    CG321  0.0400   2
     H101     HGA2  0.0900   2
     H102     HGA2  0.0900   2
      N11    NG321 -0.9000   2
     H111   HGPAM2  0.3400   2
     H112   HGPAM2  0.3400   2
  [ bonds ]
       H9    N9
       H8    C8
       N9    C8
       N9    C4
       C8    C7
       H3    C3
     H101   C10
       C4    C3
       C4    C5
     H102   C10
       C7   C10
       C7    C5
       C3    C2
      C10   N11
       C5    C6
       C2    H2
       C2    C1
       C6    C1
       C6    H6
       C1    H1
      N11  H111
      N11  H112

[ IMDP ]
; C3H9N2, Imidazolidine protonated, erh and kevo
  [ atoms ]
       N1   NG3C51 -0.8900   1
       H1     HGP1  0.5000   1
       C2   CG3C54  0.1600   1
      H21     HGA2  0.2800   1
      H22     HGA2  0.2800   1
       N3    NG3P2 -0.8900   1
      H31     HGP2  0.5400   1
      H32     HGP2  0.5400   1
       C4   CG3C54 -0.2200   1
      H41     HGA2  0.2800   1
      H42     HGA2  0.2800   1
       C5   CG3C52 -0.0400   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       N1    H1
       C2   H21
       C2   H22
       N3   H31
       N3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       N1    C2
       C2    N3
       C4    C5
       C5    N1
       N3    C4

[ IMIA ]
; C3H4N2, Imidazole, adm jr.
  [ atoms ]
       CG   CG2R51 -0.0500   1
       HG    HGR52  0.0900   1
      CD2   CG2R51  0.2200   1
      HD2    HGR52  0.1000   1
      ND1   NG2R51 -0.3600   1
      HD1     HGP1  0.3200   1
      CE1   CG2R53  0.2500   1
      HE1    HGR52  0.1300   1
      NE2   NG2R50 -0.7000   1
  [ bonds ]
      NE2   CD2
      ND1    CG
      CE1   ND1
       CG    HG
      NE2   CE1
      CD2    CG
      ND1   HD1
      CD2   HD2
      CE1   HE1

[ IMIM ]
; C3H5N2, Imidazolium, adm jr.
  [ atoms ]
       CG   CG2R51  0.1900   1
       HG    HGR52  0.1300   1
      CD2   CG2R51  0.1900   1
      HD2    HGR52  0.1300   1
      ND1   NG2R52 -0.5100   2
      HD1     HGP2  0.4400   2
      NE2   NG2R52 -0.5100   2
      HE2     HGP2  0.4400   2
      CE1   CG2R53  0.3200   2
      HE1    HGR53  0.1800   2
  [ bonds ]
      NE2   CD2
      ND1    CG
      CE1   ND1
       CG    HG
      NE2   CE1
      CD2    CG
      ND1   HD1
      CD2   HD2
      CE1   HE1
      NE2   HE2

[ INCA ]
; C10H15N3O1, N,2-Dimethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide, xxwy
  [ atoms ]
       C1    CG321 -0.1800   1
       H4     HGA2  0.0900   1
       H5     HGA2  0.0900   1
       C2    CG321 -0.1800   1
       H6     HGA2  0.0900   1
       H1     HGA2  0.0900   1
       C3    CG321 -0.1800   1
       H7     HGA2  0.0900   1
       H8     HGA2  0.0900   1
       C4   CG2R51 -0.0200   1
       C5   CG2R52  0.3900   1
       C6    CG321 -0.1800   1
       H9     HGA2  0.0900   1
      H10     HGA2  0.0900   1
       N1   NG2R51  0.3900   1
       C7    CG331 -0.1900   1
      H11     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
       C8   CG2R51 -0.4500   1
       N2   NG2R50 -0.5600   1
       C9    CG2O1  0.6300   1
        O    OG2D1 -0.4900   1
       N3    NG2S1 -0.4700   1
      C10    CG331 -0.0800   1
      H12     HGA3  0.0900   1
      H14     HGA3  0.0900   1
      H15     HGA3  0.0900   1
      H13     HGP1  0.3100   1
  [ bonds ]
       C1    H4
       C1    H5
       C1    C2
       C1    C6
       C2    H6
       C2    H1
       C2    C3
       C3    H7
       C3    H8
       C3    C4
       C4    C5
       C4    C8
       C5    C6
       C5    N2
       C6    H9
       C6   H10
       N1    C7
       N1    C8
       N1    N2
       C7   H11
       C7    H2
       C7    H3
       C8    C9
       C9     O
       C9    N3
       N3   C10
       N3   H13
      C10   H12
      C10   H14
      C10   H15
  [ impropers ]
       C9    C8    N3     O

[ INDA ]
; C7H6N2, 1H-indazole, kevo
  [ atoms ]
       N1   NG2R51 -0.0500   1
       H1     HGP1  0.2800   1
       N2   NG2R50 -0.6000   1
       C3   CG2R52  0.2800   1
       H3    HGR52  0.0900   1
       C4   CG2RC0 -0.1100   1
       C5   CG2R61 -0.4300   1
       H5    HGR61  0.3000   1
       C6   CG2R61 -0.3800   1
       H6    HGR61  0.2800   1
       C7   CG2R61 -0.2600   1
       H7    HGR61  0.2400   1
       C8   CG2R61 -0.2000   1
       H8    HGR61  0.1500   1
       C9   CG2RC0  0.4100   1
  [ bonds ]
       C3    H3
       C4    C3
       N1    N2
       C8    C9
       C6    C7
       C4    C5
       N1    C9
       N1    H1
       C5    H5
       C6    H6
       C7    H7
       C8    H8
       N2    C3
       C9    C4
       C7    C8
       C6    C5

[ INDE ]
; C9H8, indene, kevo
  [ atoms ]
       C1   CG3C52  0.0200   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2   CG2R51 -0.3000   1
       H2    HGR51  0.2200   1
       C3   CG2R51 -0.4300   1
       H3    HGR51  0.2600   1
       C4   CG2RC0  0.2400   1
       C5   CG2R61 -0.3300   1
       H5    HGR61  0.2200   1
       C6   CG2R61 -0.1900   1
       H6    HGR61  0.2000   1
       C7   CG2R61 -0.2200   1
       H7    HGR61  0.2100   1
       C8   CG2R61 -0.3600   1
       H8    HGR61  0.2200   1
       C9   CG2RC0  0.0600   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C4    C9
       C9    C1
       C1   H11
       C1   H12
       C2    H2
       C3    H3
       C5    H5
       C6    H6
       C7    H7
       C8    H8

[ INDI ]
; C8H9N, indoline, kevo
  [ atoms ]
       N1   NG3C51 -0.6800   1
       H1     HGP1  0.3300   1
       C2   CG3C52  0.0000   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3   CG3C52 -0.1200   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4   CG2RC0  0.1100   1
       C5   CG2R61 -0.4000   1
       H5    HGR61  0.2400   1
       C6   CG2R61 -0.2700   1
       H6    HGR61  0.2200   1
       C7   CG2R61 -0.2000   1
       H7    HGR61  0.2000   1
       C8   CG2R61 -0.2900   1
       H8    HGR61  0.2100   1
       C9   CG2RC0  0.2900   1
  [ bonds ]
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9    N1
       C4    C9
       N1    H1
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C5    H5
       C6    H6
       C7    H7
       C8    H8

[ INDO ]
; C8H7N, indole, adm jr., atm
  [ atoms ]
       HG    HGR51  0.1400   1
       CG   CG2R51 -0.1700   1
      CD2   CG2RC0  0.1100   1
      CD1   CG2R51 -0.1500   1
      HD1    HGR52  0.2200   1
      NE1   NG2R51 -0.5100   1
      HE1     HGP1  0.3700   1
      CE2   CG2RC0  0.2400   1
      CE3   CG2R61 -0.2500   1
      HE3    HGR61  0.1700   1
      CZ2   CG2R61 -0.2700   1
      HZ2    HGR61  0.1600   1
      CZ3   CG2R61 -0.2000   1
      HZ3    HGR61  0.1400   1
      CH2   CG2R61 -0.1400   1
      HH2    HGR61  0.1400   1
  [ bonds ]
       CG    HG
      CD2    CG
      NE1   CD1
      CZ2   CE2
      CZ3   CH2
      CD2   CE3
      NE1   CE2
      CD1   HD1
      NE1   HE1
      CE3   HE3
      CZ3   HZ3
      CH2   HH2
      CZ2   HZ2
      CD1    CG
      CE2   CD2
      CH2   CZ2
      CZ3   CE3

[ INDZ ]
; C8H7N, indolizine, kevo
  [ atoms ]
       C1   CG2R51 -0.2800   1
       H1    HGR51  0.2300   1
       C2   CG2R51 -0.2300   1
       H2    HGR51  0.1900   1
       C3   CG2R51  0.0700   1
       H3    HGR52  0.1400   1
       N4   NG2RC0 -0.2800   1
       C5   CG2R61 -0.1000   1
       H5    HGR62  0.2400   1
       C6   CG2R61 -0.1400   1
       H6    HGR61  0.1700   1
       C7   CG2R61 -0.1500   1
       H7    HGR61  0.1800   1
       C8   CG2R61 -0.2200   1
       H8    HGR61  0.2400   1
       C9   CG2RC0 -0.0600   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    N4
       N4    C9
       C9    C1
       N4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C1    H1
       C2    H2
       C3    H3
       C5    H5
       C6    H6
       C7    H7
       C8    H8

[ IPAA ]
; C5H11NO, og isopropyl acetamide, based on NMA
  [ atoms ]
       CL    CG331 -0.2700   1
      HL1     HGA3  0.0900   1
      HL2     HGA3  0.0900   1
      HL3     HGA3  0.0900   1
        C    CG2O1  0.5100   2
        O    OG2D1 -0.5100   2
        N    NG2S1 -0.4700   2
        H     HGP1  0.3100   2
       CR    CG311  0.0700   2
       HR     HGA1  0.0900   2
      C21    CG331 -0.2700   3
     H211     HGA3  0.0900   3
     H212     HGA3  0.0900   3
     H213     HGA3  0.0900   3
      C22    CG331 -0.2700   4
     H221     HGA3  0.0900   4
     H222     HGA3  0.0900   4
     H223     HGA3  0.0900   4
  [ bonds ]
      HL1    CL
      HL2    CL
      HL3    CL
       CL     C
        C     N
        N    CR
        N     H
       HR    CR
      C21    CR
      C22    CR
      C21  H211
      C21  H212
      C21  H213
      C22  H221
      C22  H222
      C22  H223
        C     O
  [ impropers ]
        C    CL     N     O

[ IP_2 ]
; C3H7O4P, isopropylphosphate, dianionic
  [ atoms ]
       P1      PG2  1.1000   1
       O1    OG303 -0.4000   1
       O2    OG2P1 -0.9000   1
       O3    OG2P1 -0.9000   1
       O4    OG2P1 -0.9000   1
       C1    CG311 -0.0900   2
      H11     HGA1  0.0900   2
       C2    CG331 -0.2700   3
      H21     HGA3  0.0900   3
      H22     HGA3  0.0900   3
      H23     HGA3  0.0900   3
       C3    CG331 -0.2700   4
      H31     HGA3  0.0900   4
      H32     HGA3  0.0900   4
      H33     HGA3  0.0900   4
  [ bonds ]
       P1    O1
       P1    O2
       P1    O3
       P1    O4
       O1    C1
       C1   H11
       C1    C2
       C1    C3
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33

[ IQIN ]
; C9H7N, Isoquinoline, erh
  [ atoms ]
       C1   CG2R61  0.1700   1
       H1    HGR62  0.1500   1
       N2   NG2R60 -0.6100   1
       C3   CG2R61  0.1200   1
       H3    HGR62  0.1400   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61  0.0500   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61 -0.0200   1
  [ bonds ]
       C1    N2
       N2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C5   C10
       C1   C10
       C1    H1
       C3    H3
       C4    H4
       C6    H6
       C7    H7
       C8    H8
       C9    H9

[ ISOI ]
; C8H7N, isoindole, kevo
  [ atoms ]
       HG    HGR52  0.1500   1
       CG   CG2R51 -0.1600   1
      CD2   CG2RC0  0.1700   1
      ND1   NG2R51 -0.2900   1
      HD1     HGP1  0.3500   1
      CE1   CG2R51 -0.1600   1
      HE1    HGR52  0.1500   1
      CE2   CG2RC0  0.1700   1
      CE3   CG2R61 -0.3600   1
      HE3    HGR61  0.2300   1
      CZ2   CG2R61 -0.3600   1
      HZ2    HGR61  0.2300   1
      CZ3   CG2R61 -0.3000   1
      HZ3    HGR61  0.2400   1
      CH2   CG2R61 -0.3000   1
      HH2    HGR61  0.2400   1
  [ bonds ]
      CD2   CE2
      CE1   ND1
      ND1    CG
      CD2   CE3
      CZ3   CH2
      CZ2   CE2
      CE1   HE1
      ND1   HD1
       CG    HG
      CE3   HE3
      CZ3   HZ3
      CH2   HH2
      CZ2   HZ2
      CE2   CE1
       CG   CD2
      CE3   CZ3
      CH2   CZ2

[ ISOT ]
; C3H3NS, isothiazole
  [ atoms ]
       C1   CG2R51 -0.0400   1
       H1    HGR52  0.1600   1
       C2   CG2R51 -0.2000   1
       H2    HGR51  0.1300   1
       C3   CG2R52  0.2300   1
       H3    HGR52  0.1100   1
       N4   NG2R50 -0.5300   1
       S5   SG2R50  0.1400   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    C3
       C3    N4
       C3    H3
       N4    S5
       S5    C1

[ ISOX ]
; C3H3NO, isoxazole
  [ atoms ]
       C1   CG2R51  0.2800   1
       H1    HGR52  0.1300   1
       C2   CG2R51 -0.4300   1
       H2    HGR51  0.1800   1
       C3   CG2R52  0.3500   1
       H3    HGR52  0.1100   1
       N4   NG2R50 -0.4500   1
       O5   OG2R50 -0.1700   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    C3
       C3    N4
       C3    H3
       N4    O5
       O5    C1

[ LCA ]
; C24H39O3, LITHOCHOLIC ACID (LCA), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG321 -0.1800   5
      H7A     HGA2  0.0900   5
      H7B     HGA2  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
       CD    CG2O3  0.5200  24
      OE1    OG2D2 -0.7600  24
      OE2    OG2D2 -0.7600  24
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CD
       CD   OE1
       CD   OE2
  [ impropers ]
       CD   OE2   OE1   C23

[ M6PA ]
; C8H9N5O1, N-(6-purinyl)-N-methyl acetamide, yxu
  [ atoms ]
       N9   NG2R51 -0.3300   1
       H9     HGP1  0.3200   1
       C8   CG2R53  0.3900   1
       H8    HGR52  0.0900   1
       N7   NG2R50 -0.8100   1
       C5   CG2RC0  0.3500   1
       C6   CG2R64  0.6000   1
       N1   NG2R62 -0.6800   1
       C2   CG2R64  0.4100   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.8200   1
       C4   CG2RC0  0.5700   1
       N6    NG2S0 -0.4900   1
      C16    CG331 -0.0800   1
     H161     HGA3  0.0900   1
     H162     HGA3  0.0900   1
     H163     HGA3  0.0900   1
      C10    CG2O1  0.4900   1
      O10    OG2D1 -0.4400   1
      C11    CG331 -0.2500   1
     H111     HGA3  0.0900   1
     H112     HGA3  0.0900   1
     H113     HGA3  0.0900   1
  [ bonds ]
     H161   C16
     H163   C16
       C8    H8
       N9    H9
      C16  H162
      C16    N6
     H112   C11
       N6    C6
       N6   C10
      C11  H111
      C11   C10
      C11  H113
       N1    C6
       N1    C2
       C6    C5
       H2    C2
       C5    N7
       C5    C4
       C2    N3
      C10   O10
       N7    C8
       C4    N3
       C4    N9
       C8    N9
  [ impropers ]
       C6    C5    N1    N6
      C10   C11    N6   O10

[ MAES ]
; C3H9N1O3S1, 2-methylamino ethyl sulfate, yxu
  [ atoms ]
       C7    CG334  0.0500   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       N8    NG3P2 -0.3000   1
      H81     HGP2  0.3300   1
      H82     HGP2  0.3300   1
       C9    CG324  0.1400   1
      H91     HGA2  0.0900   1
      H92     HGA2  0.0900   1
      C10    CG321 -0.2600   2
     H101     HGA2  0.0900   2
     H102     HGA2  0.0900   2
      S11    SG3O1  0.7300   2
     O111    OG2P1 -0.5500   2
     O112    OG2P1 -0.5500   2
     O113    OG2P1 -0.5500   2
  [ bonds ]
     O113   S11
     H101   C10
      H92    C9
       C7   H72
      H71    C7
      H81    N8
     O111   S11
      S11   C10
      S11  O112
      C10    C9
      C10  H102
       C9    N8
       C9   H91
       N8    C7
       N8   H82
      H73    C7

[ MAM1 ]
; CH5N, methylamine
  [ atoms ]
       N1    NG321 -0.9900   1
       C1   CG3AM2 -0.0600   1
      HN1   HGPAM2  0.3900   1
      HN2   HGPAM2  0.3900   1
      HC1   HGAAM2  0.0900   1
      HC2   HGAAM2  0.0900   1
      HC3   HGAAM2  0.0900   1
  [ bonds ]
       N1    C1
       N1   HN1
       N1   HN2
       C1   HC1
       C1   HC2
       C1   HC3

[ MAMM ]
; CH6N, methylammonium, K. Kuczera
  [ atoms ]
       CE    CG334  0.0400   1
       NZ    NG3P3 -0.3000   1
      HE1     HGA3  0.0900   1
      HE2     HGA3  0.0900   1
      HE3     HGA3  0.0900   1
      HZ1     HGP2  0.3300   1
      HZ2     HGP2  0.3300   1
      HZ3     HGP2  0.3300   1
  [ bonds ]
       CE   HE1
       CE   HE2
       CE   HE3
       CE    NZ
       NZ   HZ1
       NZ   HZ2
       NZ   HZ3

[ MAS ]
; C3H6O2, methylacetate
  [ atoms ]
       C1    CG331 -0.3100   1
        C    CG2O2  0.9000   1
       OM    OG302 -0.4900   1
       C2    CG331 -0.0100   1
        O    OG2D1 -0.6300   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
       C1     C
        C    OM
       OM    C2
        C     O
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
  [ impropers ]
        C    C1     O    OM

[ MBOA ]
; C8H8O2, methylbenzoate, jal
  [ atoms ]
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1150   1
       H5    HGR61  0.1150   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C1   CG2R61  0.0800   2
       C7    CG2O2  0.4600   2
       O7    OG2D1 -0.4600   2
       O8    OG302 -0.3100   2
       C8    CG331 -0.0400   2
      H81     HGA3  0.0900   2
      H82     HGA3  0.0900   2
      H83     HGA3  0.0900   2
  [ bonds ]
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    C1
       C1    C7
       C7    O7
       C7    O8
       O8    C8
       C8   H81
       C8   H82
       C8   H83
  [ impropers ]
       C7    C1    O7    O8

[ MBSM ]
; C7H9NO2S, N-Methylbenzenesulfonamide, xxwy
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.2400   1
       S1    SG3O2  0.5800   1
      O11    OG2P1 -0.4200   1
      O12    OG2P1 -0.4200   1
       N2    NG311 -0.5700   1
      H21     HGP1  0.3500   1
       C3    CG331 -0.0300   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    S1
       S1    N2
       S1   O11
       S1   O12
       N2   H21
       N2    C3
       C3   H31
       C3   H32
       C3   H33

[ MBUE ]
; C5H12O, Methyl Butyl Ether, 9/30/06 viv
  [ atoms ]
       C1    CG331 -0.1000   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       O2    OG301 -0.3400   1
       C3    CG321 -0.0100   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG321 -0.1800   2
      H41     HGA2  0.0900   2
      H42     HGA2  0.0900   2
       C5    CG321 -0.1800   3
      H51     HGA2  0.0900   3
      H52     HGA2  0.0900   3
       C6    CG331 -0.2700   4
      H61     HGA3  0.0900   4
      H62     HGA3  0.0900   4
      H63     HGA3  0.0900   4
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    O2
       O2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6   H63

[ MBUT ]
; C5H10O2, methyl-butyrate
  [ atoms ]
       C4    CG331 -0.2700   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
       C3    CG321 -0.1800   2
      H31     HGA2  0.0900   2
      H32     HGA2  0.0900   2
       C2    CG321 -0.2200   3
      H21     HGA2  0.0900   3
      H22     HGA2  0.0900   3
       C1    CG2O2  0.9000   3
       O1    OG2D1 -0.6300   3
       OM    OG302 -0.4900   3
       CM    CG331 -0.0100   3
      HM1     HGA3  0.0900   3
      HM2     HGA3  0.0900   3
      HM3     HGA3  0.0900   3
  [ bonds ]
       C1    OM
       OM    CM
       CM   HM1
       CM   HM2
       CM   HM3
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4   H43
       C1    O1
  [ impropers ]
       C1    C2    O1    OM

[ MCPE ]
; C6H12, methylcyclopentane, kevo for gsk/ibm
  [ atoms ]
       C1   CG3C52 -0.1800   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2   CG3C52 -0.1800   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3   CG3C52 -0.1800   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4   CG3C52 -0.1800   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C51 -0.0900   1
      H51     HGA1  0.0900   1
       C6    CG331 -0.2700   2
      H61     HGA3  0.0900   2
      H62     HGA3  0.0900   2
      H63     HGA3  0.0900   2
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C1
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5    C6
       C6   H61
       C6   H62
       C6   H63

[ MDMP ]
; C7H10N2O2, 1,3,5-trimethyl-pseudouracil, yxu
  [ atoms ]
       C5   CG2R62 -0.2000   1
       C4   CG2R63  0.7400   1
       O4    OG2D4 -0.5200   1
       N3   NG2R61 -0.4400   1
       C2   CG2R63  0.8600   1
       O2    OG2D4 -0.5300   1
       N1   NG2R61 -0.3300   1
       C6   CG2R62  0.0200   1
       H6    HGR62  0.1900   1
       C1    CG331 -0.1500   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C3    CG331 -0.1800   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       CM    CG331 -0.2700   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
  [ bonds ]
       C5    C4
       C5    C6
       C5    CM
       C6    H6
       C4    O4
       C4    N3
       N3    C2
       N3    C3
       C2    O2
       C2    N1
       N1    C6
       N1    C1
       C1   H11
       C1   H12
       C1   H13
       C3   H33
       C3   H31
       C3   H32
       CM   HM1
       CM   HM2
       CM   HM3

[ MEBZ ]
; C9H10O2, phenylacetate methylester, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1150   4
       H4    HGR61  0.1150   4
       C6   CG2R61 -0.1150   5
       H6    HGR61  0.1150   5
       C5   CG2R61 -0.0000   6
       C7    CG321 -0.2200   6
      H71     HGA2  0.0900   6
      H73     HGA2  0.0900   6
       C8    CG2O2  0.9000   6
       O8    OG2D1 -0.6300   6
       O9    OG302 -0.4900   6
       C9    CG331 -0.0100   6
      H91     HGA3  0.0900   6
      H92     HGA3  0.0900   6
      H93     HGA3  0.0900   6
  [ bonds ]
       O8    C8
      H92    C9
       H4    C4
      H93    C9
       C8    C7
       C8    O9
      H73    C7
       C9    O9
       C9   H91
       C7   H71
       C7    C5
       C4    C3
       C4    C5
       H3    C3
       C3    C2
       C5    C6
       C2    H2
       C2    C1
       C6    H6
       C6    C1
       C1    H1
  [ impropers ]
       C8    C7    O8    O9

[ MEOB ]
; C7H8O, Methoxybenzene (aka anisole, phenyl-methyl ether), cacha
  [ atoms ]
       CG   CG2R61 -0.1150   0
       HG    HGR61  0.1150   0
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   2
      HD2    HGR61  0.1150   2
      CE1   CG2R61 -0.1150   3
      HE1    HGR61  0.1150   3
      CE2   CG2R61 -0.1150   4
      HE2    HGR61  0.1150   4
       CZ   CG2R61  0.2200   5
       OZ    OG301 -0.3900   5
       CM    CG331 -0.1000   5
      HM1     HGA3  0.0900   5
      HM2     HGA3  0.0900   5
      HM3     HGA3  0.0900   5
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    OZ
       OZ    CM
       CM   HM1
       CM   HM2
       CM   HM3

[ MEOH ]
; CH4O, methanol, adm jr.
  [ atoms ]
       CB    CG331 -0.0400   1
       OG    OG311 -0.6500   1
      HG1     HGP1  0.4200   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
  [ bonds ]
       CB    OG
       OG   HG1
       CB   HB1
       CB   HB2
       CB   HB3

[ MEOI ]
; C9H7NO, methyleneoxindole, kevo & xxwy
  [ atoms ]
       C5   CG2DC3 -0.4100   1
      H51     HGA5  0.2100   1
      H52     HGA5  0.2100   1
       C6   CG25C1 -0.1000   1
       C7   CG2R53  0.6700   1
       O7    OG2D1 -0.5700   1
       N8   NG2R51 -0.4500   1
       H8     HGP1  0.3200   1
       C9   CG2RC0  0.2500   1
      C10   CG2R61 -0.3400   1
      H10    HGR61  0.2400   1
      C11   CG2R61 -0.2000   1
      H11    HGR61  0.2200   1
      C12   CG2R61 -0.2300   1
      H12    HGR61  0.2100   1
      C13   CG2R61 -0.3200   1
      H13    HGR61  0.2800   1
      C14   CG2RC0  0.0100   1
  [ bonds ]
       C6    C7
       C7    N8
       N8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
      C13   C14
      C14    C6
       C9   C14
       C7    O7
       N8    H8
      C10   H10
      C11   H11
      C12   H12
      C13   H13
       C6    C5
       C5   H51
       C5   H52
  [ impropers ]
       C7    C6    N8    O7

[ MES1 ]
; CH3S, methylthiolate, adm jr.
  [ atoms ]
        S    SG302 -0.8000   1
       C1    CG323 -0.4700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
  [ bonds ]
        S    C1
       C1   H11
       C1   H12
       C1   H13

[ MESH ]
; CH4S, methanethiol, DZUNG NGUYEN
  [ atoms ]
       H1     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
       CM    CG331 -0.2000   1
        S    SG311 -0.2300   1
       H4     HGP3  0.1600   1
  [ bonds ]
       CM    H1
       CM    H2
       CM    H3
       CM     S
        S    H4

[ MESI ]
; C3H10N2O2S, N-methyl,N'-ethylsulfamide, rting
  [ atoms ]
       C1    CG331 -0.0200   1
       N2    NG311 -0.6300   1
       H2     HGP1  0.3700   1
      H11     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      H12     HGA3  0.0900   1
       S3    SG3O2  0.8000   1
       N4    NG311 -0.5000   1
       H4     HGP1  0.3300   1
       C5    CG321  0.0600   1
       C6    CG331 -0.2700   1
      H61     HGA3  0.0900   1
      H62     HGA3  0.0900   1
      H63     HGA3  0.0900   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
      O31    OG2P1 -0.4300   1
      O32    OG2P1 -0.4300   1
  [ bonds ]
       C1    N2
       C1   H11
       C1   H13
       C1   H12
       N2    H2
       N2    S3
       S3    N4
       S3   O31
       S3   O32
       N4    H4
       N4    C5
       C5    C6
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C6   H63

[ MESN ]
; C3H8O2S, methyl ethyl sulfone, xhe
  [ atoms ]
        S    SG3O2  0.1400   1
       O1    OG2P1 -0.3600   1
       O2    OG2P1 -0.3600   1
       C3    CG331  0.0200   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       C4    CG321  0.1100   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5    CG331 -0.2700   2
      H51     HGA3  0.0900   2
      H52     HGA3  0.0900   2
      H53     HGA3  0.0900   2
  [ bonds ]
        S    O1
        S    O2
        S    C3
        S    C4
       C3   H31
       C3   H32
       C3   H33
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5   H53

[ MESO ]
; C3H8OS, methylethylsulfoxide, xxwy & mnoon & kevo
  [ atoms ]
        O    OG2P1 -0.5500   1
        S    SG3O3  0.3100   1
       C3    CG331 -0.1500   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       C2    CG321 -0.0600   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
  [ bonds ]
        S    C3
        S    C2
       C3   H31
       C3   H32
       C3   H33
       C2   H21
       C2   H22
       C2    C1
       C1   H11
       C1   H12
       C1   H13
        O     S

[ METE ]
; C3H8O, Methyl ethyl ether, viv 2006
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG321 -0.0100   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       O3    OG301 -0.3400   2
       C4    CG331 -0.1000   2
      H41     HGA3  0.0900   2
      H42     HGA3  0.0900   2
      H43     HGA3  0.0900   2
  [ bonds ]
       C1    C2
       C2    O3
       O3    C4
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C4   H41
       C4   H42
       C4   H43

[ METO ]
; CH3O, methoxide, adm jr.
  [ atoms ]
       CB    CG331 -0.3500   1
       OG    OG312 -0.9200   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
  [ bonds ]
       CB    OG
       CB   HB1
       CB   HB2
       CB   HB3

[ METP ]
; CH3O10P3, Methyl triphosphate, kevo
  [ atoms ]
       C1    CG331 -0.1700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       O1    OG303 -0.6200   1
       P2      PG1  1.5000   1
      O21    OG2P1 -0.8200   1
      O22    OG2P1 -0.8200   1
       O2    OG304 -0.7400   1
       P3      PG1  1.5000   1
      O31    OG2P1 -0.8200   1
      O32    OG2P1 -0.8200   1
       O3    OG304 -0.8600   1
       P4      PG2  1.1000   1
      O41    OG2P1 -0.9000   1
      O42    OG2P1 -0.9000   1
      O43    OG2P1 -0.9000   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    O1
       O1    P2
       P2   O21
       P2   O22
       P2    O2
       O2    P3
       P3   O31
       P3   O32
       P3    O3
       O3    P4
       P4   O41
       P4   O42
       P4   O43

[ MGU1 ]
; C2H7N3, deprotonated methyl-guanidinium
  [ atoms ]
        C    CG2N1  0.6600   1
       N1    NG321 -0.6000   1
      H11   HGPAM2  0.2900   1
      H12   HGPAM2  0.2900   1
       N2    NG321 -0.6000   1
      H21   HGPAM2  0.2900   1
      H22   HGPAM2  0.2900   1
       N3    NG2D1 -0.8600   1
       C4    CG331 -0.0300   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
  [ bonds ]
        C    N1
        C    N2
        C    N3
       N3    C4
       N1   H11
       N1   H12
       N2   H21
       N2   H22
       C4   H41
       C4   H42
       C4   H43
  [ impropers ]
        C    N1    N2    N3

[ MGU2 ]
; C2H7N3, deprotonated methyl-guanidinium
  [ atoms ]
        C    CG2N1  0.5900   1
       N1    NG2D1 -0.9100   1
      H11     HGP1  0.3700   1
       N2    NG321 -0.6000   1
      H21   HGPAM2  0.3300   1
      H22   HGPAM2  0.3300   1
       N3    NG311 -0.5400   1
      H31   HGPAM1  0.3600   1
       C4    CG331 -0.2000   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
  [ bonds ]
        C    N1
        C    N2
        C    N3
       N3    C4
       N1   H11
       N2   H21
       N2   H22
       N3   H31
       C4   H41
       C4   H42
       C4   H43
  [ impropers ]
        C    N1    N3    N2

[ MGUA ]
; C2H8N3, methyl-guanidinium
  [ atoms ]
        C    CG2N1  0.6400   1
       N1    NG2P1 -0.8000   1
      H11     HGP2  0.4600   1
      H12     HGP2  0.4600   1
       N2    NG2P1 -0.8000   1
      H21     HGP2  0.4600   1
      H22     HGP2  0.4600   1
       N3    NG2P1 -0.7000   1
      H31     HGP2  0.4400   1
       C2    CG334  0.1100   1
      HC1     HGA3  0.0900   1
      HC2     HGA3  0.0900   1
      HC3     HGA3  0.0900   1
  [ bonds ]
        C    N2
        C    N3
        C    N1
       N1   H11
       N1   H12
       N2   H21
       N2   H22
       N3   H31
       N3    C2
       C2   HC1
       C2   HC2
       C2   HC3
  [ impropers ]
        C    N2    N3    N1

[ MHPO ]
; C1H4O2, methyl hydrogen peroxide, yxu
  [ atoms ]
       C1    CG331 -0.0100   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       O2    OG301 -0.2500   1
       O3    OG311 -0.4400   1
       H3     HGP1  0.4300   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    O2
       O2    O3
       O3    H3

[ MHYO ]
; C4H4N2O2, 5-methylenehydantoin, xxwy
  [ atoms ]
       N1   NG2R53 -0.1800   1
       C2   CG2R53  0.2500   1
       O2    OG2D1 -0.4300   1
       N3   NG2R53 -0.2500   1
       H3     HGP1  0.3500   1
       C4   CG2R53  0.2600   1
       O4    OG2D1 -0.4100   1
       C5   CG251O  0.0900   1
       C6   CG2DC3 -0.4500   1
      H61     HGA5  0.2300   1
      H62     HGA5  0.2300   1
       H1     HGP1  0.3100   1
  [ bonds ]
       N1    C2
       C2    N3
       N3    C4
       C4    C5
       C5    N1
       C2    O2
       N3    H3
       C4    O4
       C5    C6
       C6   H61
       C6   H62
       N1    H1
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ MICY ]
; C2H3NO, methyl isocyanate, xxwy
  [ atoms ]
        O    OG2D5 -0.4300   1
        C    CG2O7  0.6800   1
        N    NG2D1 -0.5200   1
       C1    CG331 -0.0000   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
  [ bonds ]
        O     C
        C     N
       C1     N
       C1   H11
       C1   H12
       C1   H13

[ MIMI ]
; C4H6N2, 4-methylimidazole, adm jr.
  [ atoms ]
      ND1   NG2R51 -0.3600   1
      HD1     HGP1  0.3200   1
       CG   CG2R51 -0.0500   1
       CB    CG331 -0.1800   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
      NE2   NG2R50 -0.7000   2
      CD2   CG2R51  0.2200   2
      HD2    HGR52  0.1000   2
      CE1   CG2R53  0.2500   2
      HE1    HGR52  0.1300   2
  [ bonds ]
      NE2   CD2
      ND1    CG
      CE1   ND1
       CG    CB
      NE2   CE1
      CD2    CG
      ND1   HD1
      CD2   HD2
      CE1   HE1
       CB   HB1
       CB   HB2
       CB   HB3

[ MIND ]
; C9H9N, 3-methylindole, adm jr., atm
  [ atoms ]
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
       CG   CG2R51 -0.0300   2
      CD2   CG2RC0  0.1100   2
      CD1   CG2R51 -0.1500   2
      HD1    HGR52  0.2200   2
      NE1   NG2R51 -0.5100   2
      HE1     HGP1  0.3700   2
      CE2   CG2RC0  0.2400   2
      CE3   CG2R61 -0.2500   2
      HE3    HGR61  0.1700   2
      CZ2   CG2R61 -0.2700   2
      HZ2    HGR61  0.1600   2
      CZ3   CG2R61 -0.2000   2
      HZ3    HGR61  0.1400   2
      CH2   CG2R61 -0.1400   2
      HH2    HGR61  0.1400   2
  [ bonds ]
       CB   HB1
       CB   HB2
       CB   HB3
       CG    CB
      CD2    CG
      NE1   CD1
      CZ2   CE2
      CZ3   CH2
      CD2   CE3
      NE1   CE2
      CD1   HD1
      NE1   HE1
      CE3   HE3
      CZ3   HZ3
      CH2   HH2
      CZ2   HZ2
      CD1    CG
      CE2   CD2
      CH2   CZ2
      CZ3   CE3

[ MMAM ]
; C2H8N1, dimethylammonium, yxu
  [ atoms ]
       C1    CG334  0.1100   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
        N    NG3P2 -0.5200   1
      HN1     HGP2  0.3800   1
      HN2     HGP2  0.3800   1
       C2    CG334  0.1100   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
        N   HN1
        N   HN2
        N    C1
        N    C2
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23

[ MMMU ]
; C4H10N2O1, N1,N1,N2-trimethylurea, yxu
  [ atoms ]
       C1    CG331 -0.1000   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       N1    NG2S1 -0.4400   1
       H1     HGP1  0.3600   1
        C    CG2O6  0.2700   1
        O    OG2D1 -0.4200   1
       N2    NG2S0 -0.3000   1
       C2    CG331 -0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       C3    CG331 -0.0900   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
      H13    C1
      H12    C1
       C1   H11
       C1    N1
       H1    N1
       N1     C
      H32    C3
      H31    C3
       C3   H33
       C3    N2
        C     O
        C    N2
       N2    C2
      H23    C2
       C2   H22
       C2   H21
  [ impropers ]
        C    N2    N1     O

[ MMSM ]
; C2H7NO2S, N-Methylmethanesulfonamide, xxwy
  [ atoms ]
       C3    CG331 -0.0500   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       S1    SG3O2  0.6000   1
      O11    OG2P1 -0.4200   1
      O12    OG2P1 -0.4200   1
       N2    NG311 -0.5700   1
      H21     HGP1  0.3500   1
       C4    CG331 -0.0300   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
  [ bonds ]
       C3    S1
       S1    N2
       S1   O11
       S1   O12
       N2   H21
       N2    C4
       C3   H31
       C3   H32
       C3   H33
       C4   H41
       C4   H42
       C4   H43

[ MMST ]
; C2H6O3S, Methyl methanesulfonate, CAS Num: 66-27-3, xxwy
  [ atoms ]
       S1    SG3O2  0.2400   1
       C2    CG331  0.0500   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       O3    OG2P1 -0.3200   1
       O4    OG2P1 -0.3200   1
       O5    OG303 -0.2400   1
       C6    CG331  0.0500   1
      H61     HGA3  0.0900   1
      H62     HGA3  0.0900   1
      H63     HGA3  0.0900   1
  [ bonds ]
       S1    C2
       C2   H21
       C2   H22
       C2   H23
       S1    O3
       S1    O4
       S1    O5
       O5    C6
       C6   H61
       C6   H62
       C6   H63

[ MOAC ]
; C3H6O3, methoxyacetic acid, yxu
  [ atoms ]
       C5    CG331 -0.1000   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
       O6    OG301 -0.3400   1
       C7    CG321 -0.0100   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
       C8    CG2O2  0.7200   2
       O8    OG2D1 -0.5500   2
       O9    OG311 -0.6000   2
       H9     HGP1  0.4300   2
  [ bonds ]
       O8    C8
       C5   H51
       C5   H52
       C8    O9
       C8    C7
      H72    C7
       O9    H9
       C7    O6
       C7   H71
       O6    C5
      H53    C5
  [ impropers ]
       C8    C7    O8    O9

[ MOAE ]
; C4H8O3, methoxyacetate methyl, yxu
  [ atoms ]
       C5    CG331 -0.0700   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
       O7    OG301 -0.4200   1
       C7    CG321  0.0400   1
      H81     HGA2  0.0900   1
      H82     HGA2  0.0900   1
       C8    CG2O2  0.8600   2
       O8    OG2D1 -0.6300   2
       O9    OG302 -0.4900   2
      C10    CG331 -0.0100   2
     H101     HGA3  0.0900   2
     H102     HGA3  0.0900   2
     H103     HGA3  0.0900   2
  [ bonds ]
      H53    C5
      C10  H101
      H51    C5
       C5   H52
       C5    O7
      H81    C7
       O7    C7
       C7   H82
       C7    C8
       C8    O8
       C8    O9
       O9   C10
     H103   C10
      C10  H102
  [ impropers ]
       C8    C7    O8    O9

[ MOAT ]
; C3H5O3, methoxy acetate, yxu
  [ atoms ]
       C5    CG331 -0.0700   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
       O7    OG301 -0.4200   1
       C7    CG321  0.0400   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
       C8    CG2O3  0.5200   2
      O81    OG2D2 -0.7600   2
      O82    OG2D2 -0.7600   2
  [ bonds ]
      O82    C8
      O81    C8
       C8    C7
      H72    C7
       C7    O7
       C7   H71
       O7    C5
      H53    C5
       C5   H51
       C5   H52
  [ impropers ]
       C8   O82   O81    C7

[ MOBU ]
; C5H8O, 1-Methoxy-1,3-butadiene, CAS Num: 10034-09-0, xxwy
  [ atoms ]
       C1   CG2D1O -0.1400   1
      H11     HGA4  0.2100   1
       C2   CG2DC1 -0.3000   1
      H21     HGA4  0.2300   1
       O1    OG301 -0.2800   1
        C    CG331  0.0100   1
       H1     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
       C3   CG2DC2 -0.1500   1
      H31     HGA4  0.1500   1
       C4   CG2DC3 -0.4200   1
      H41     HGA5  0.2100   1
      H42     HGA5  0.2100   1
  [ bonds ]
       C1    C2
       C1    O1
       O1     C
       C1   H11
       C2   H21
        C    H1
        C    H2
        C    H3
       C2    C3
       C3    C4
       C3   H31
       C4   H41
       C4   H42
  [ impropers ]
       C1    C2    O1   H11

[ MOET ]
; C3H6O, Methoxyethene, xxwy
  [ atoms ]
       C1    CG2D2 -0.5300   1
      H11     HGA5  0.2300   1
      H12     HGA5  0.2300   1
       C2   CG2D1O -0.1400   1
      H21     HGA4  0.2100   1
       O3    OG301 -0.2800   1
       C4    CG331  0.0100   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
  [ bonds ]
       C1    C2
       C2    O3
       O3    C4
       C1   H11
       C1   H12
       C2   H21
       C4   H41
       C4   H42
       C4   H43
  [ impropers ]
       C2    C1    O3   H21

[ MORP ]
; C4H10NO, morpholine
  [ atoms ]
       O1   OG3C61 -0.2800   0
       C2    CG321 -0.0400   0
      H21     HGA2  0.0900   0
      H22     HGA2  0.0900   0
       C3    CG324  0.2000   0
      H31     HGA2  0.0900   0
      H32     HGA2  0.0900   0
       N4    NG3P2 -0.4600   0
      H41     HGP2  0.3500   0
      H42     HGP2  0.3500   0
       C5    CG324  0.2000   0
      H51     HGA2  0.0900   0
      H52     HGA2  0.0900   0
       C6    CG321 -0.0400   0
      H61     HGA2  0.0900   0
      H62     HGA2  0.0900   0
  [ bonds ]
       O1    C2
       C2    C3
       C3    N4
       N4    C5
       C5    C6
       C6    O1
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       N4   H41
       N4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62

[ MPRE ]
; C4H10O, Methyl Propyl Ether, 9/29/06 viv
  [ atoms ]
       C1    CG331 -0.1000   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       O2    OG301 -0.3400   1
       C3    CG321 -0.0100   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG321 -0.1800   2
      H41     HGA2  0.0900   2
      H42     HGA2  0.0900   2
       C5    CG331 -0.2700   3
      H51     HGA3  0.0900   3
      H52     HGA3  0.0900   3
      H53     HGA3  0.0900   3
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    O2
       O2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5   H53

[ MPRO ]
; C4H8O2, Methylpropionate
  [ atoms ]
       C1    CG321 -0.2200   1
        C    CG2O2  0.9000   1
       OM    OG302 -0.4900   1
       C2    CG331 -0.0100   1
        O    OG2D1 -0.6300   1
      H12     HGA2  0.0900   1
      H13     HGA2  0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
      C11    CG331 -0.2700   2
     H111     HGA3  0.0900   2
     H112     HGA3  0.0900   2
     H113     HGA3  0.0900   2
  [ bonds ]
       C1     C
        C    OM
        C     O
       OM    C2
       C1   C11
       C1   H12
       C1   H13
      C11  H111
      C11  H112
      C11  H113
       C2   H21
       C2   H22
       C2   H23
  [ impropers ]
        C    C1     O    OM

[ MPYU ]
; C7H9N3O1, N1-(3-pyridinyl)-N2-methylurea, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61  0.1800   2
       H2    HGR62  0.1200   2
       N3   NG2R60 -0.6000   2
       C4   CG2R61  0.1800   2
       H4    HGR62  0.1200   2
       C5   CG2R61 -0.1150   3
       H5    HGR61  0.1150   3
       C6   CG2R61  0.0900   4
       N6    NG2S1 -0.4700   4
       H6     HGP1  0.3000   4
       C7    CG2O6  0.6000   4
       O7    OG2D1 -0.5000   4
       N8    NG2S1 -0.4800   4
       H8     HGP1  0.2900   4
       C9    CG331 -0.1000   4
      H91     HGA3  0.0900   4
      H92     HGA3  0.0900   4
      H93     HGA3  0.0900   4
  [ bonds ]
       H1    C1
       H2    C2
       C9   H93
       C9   H91
       C9    N8
       C1    C2
       C1    C6
       C2    N3
       H8    N8
       O7    C7
       N8    C7
       C7    N6
       N6    C6
       N6    H6
       C6    C5
       N3    C4
       C4    C5
       C4    H4
       C5    H5
      H92    C9
  [ impropers ]
       C7    N8    N6    O7

[ MP_0 ]
; CH5O4P, Methylphosphate, neutral
  [ atoms ]
       C1    CG331 -0.1700   1
       O1    OG303 -0.5600   1
       P1      PG0  1.5000   1
       O2    OG311 -0.6200   1
       O3    OG311 -0.6200   1
       O4    OG2P1 -0.6400   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       H2     HGP1  0.4200   1
       H3     HGP1  0.4200   1
  [ bonds ]
       P1    O1
       P1    O2
       P1    O3
       P1    O4
       O1    C1
       C1   H11
       C1   H12
       C1   H13
       O2    H2
       O3    H3

[ MP_1 ]
; CH4O4P, Methylphosphate, anionic
  [ atoms ]
       C1    CG331 -0.1700   1
       O1    OG303 -0.6200   1
       P1      PG1  1.5000   1
       O2    OG311 -0.6700   1
       O3    OG2P1 -0.8200   1
       O4    OG2P1 -0.8200   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       H2     HGP1  0.3300   1
  [ bonds ]
       P1    O1
       P1    O2
       P1    O3
       P1    O4
       O1    C1
       C1   H11
       C1   H12
       C1   H13
       O2    H2

[ MP_2 ]
; CH3O4P, Methylphosphate, dianionic
  [ atoms ]
       P1      PG2  1.1000   1
       O1    OG303 -0.4000   1
       O2    OG2P1 -0.9000   1
       O3    OG2P1 -0.9000   1
       O4    OG2P1 -0.9000   1
       C1    CG331 -0.2700   2
      H11     HGA3  0.0900   2
      H12     HGA3  0.0900   2
      H13     HGA3  0.0900   2
  [ bonds ]
       P1    O1
       P1    O2
       P1    O3
       P1    O4
       O1    C1
       C1   H11
       C1   H12
       C1   H13

[ MRDN ]
; C4H3NOS2, methylidene rhodanine, kevo & xxwy
  [ atoms ]
       S1    SG311 -0.1400   1
       C2   CG2R53  0.2600   1
       S2    SG2D1 -0.2700   1
       N3   NG2R53 -0.2500   1
       H3     HGP1  0.3200   1
       C4   CG2R53  0.2900   1
       O4    OG2D1 -0.3900   1
       C5   CG251O  0.1000   1
       C6   CG2DC3 -0.4000   1
      H61     HGA5  0.2400   1
      H62     HGA5  0.2400   1
  [ bonds ]
       S1    C2
       C2    N3
       N3    C4
       C4    C5
       C5    S1
       N3    H3
       C4    O4
       C5    C6
       C6   H61
       C6   H62
       C2    S2
  [ impropers ]
       C2    N3    S2    S1
       C4    C5    N3    O4

[ MSAM ]
; CH5NO2S, Methanesulfonamide, CAS Num: 3144-09-0, xxwy
  [ atoms ]
       C3    CG331 -0.0700   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       S1    SG3O2  0.6500   1
      O11    OG2P1 -0.4200   1
      O12    OG2P1 -0.4200   1
       N2    NG321 -0.7700   1
      H21     HGP1  0.3800   1
      H22     HGP1  0.3800   1
  [ bonds ]
       C3    S1
       S1    N2
       S1   O11
       S1   O12
       N2   H21
       N2   H22
       C3   H31
       C3   H32
       C3   H33

[ MSCH ]
; C14H17N1O1, 1'-Methylspiro[cyclohexane-1,3'-indol]-2'(1'H)-one, xxwy
  [ atoms ]
       C1   CG2R61 -0.2190   1
       H3    HGR61  0.1960   1
       C3   CG2R61 -0.2190   1
       H4    HGR61  0.1960   1
       C4   CG2R61 -0.3340   1
       H5    HGR61  0.1960   1
       C5   CG2RC0  0.3680   1
       C6   CG2RC0  0.2500   1
       C7   CG2R61 -0.3340   1
       H6    HGR61  0.1960   1
        N   NG2R53 -0.2000   1
       C2    CG331 -0.1100   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       C8   CG2R53  0.0660   1
       C9   CG3C50  0.0280   1
        O    OG2D1 -0.3500   1
      C10    CG321 -0.1800   1
       H1     HGA2  0.0900   1
       H2     HGA2  0.0900   1
      C11    CG321 -0.1800   1
       H7     HGA2  0.0900   1
      H11     HGA2  0.0900   1
      C12    CG321 -0.1800   1
       H8     HGA2  0.0900   1
      H12     HGA2  0.0900   1
      C13    CG321 -0.1800   1
       H9     HGA2  0.0900   1
      H13     HGA2  0.0900   1
      C14    CG321 -0.1800   1
      H10     HGA2  0.0900   1
      H14     HGA2  0.0900   1
  [ bonds ]
       C1    H3
       C1    C3
       C1    C7
       C3    H4
       C3    C4
       C4    H5
       C4    C5
       C5    C6
       C5    C9
       C6    C7
       C6     N
       C7    H6
        N    C2
        N    C8
       C2   H21
       C2   H22
       C2   H23
       C8    C9
       C8     O
       C9   C10
       C9   C14
      C10    H1
      C10    H2
      C10   C11
      C11    H7
      C11   H11
      C11   C12
      C12    H8
      C12   H12
      C12   C13
      C13    H9
      C13   H13
      C13   C14
      C14   H10
      C14   H14
  [ impropers ]
       C8    C9     N     O

[ MSMT ]
; CH5NO3S, methyl sulfamate, xxwy
  [ atoms ]
       S1    SG3O2  0.2200   1
       N2    NG321 -0.4600   1
      H21     HGP1  0.3500   1
      H22     HGP1  0.3500   1
      O11    OG2P1 -0.2800   1
      O12    OG2P1 -0.2800   1
       O3    OG303 -0.2400   1
       C4    CG331  0.0700   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
  [ bonds ]
       S1    N2
       N2   H21
       N2   H22
       S1   O11
       S1   O12
       S1    O3
       O3    C4
       C4   H41
       C4   H42
       C4   H43

[ MSNA ]
; CH3O3S, methyl sulfonate, xhe
  [ atoms ]
        S    SG3O1  0.7300   1
       O1    OG2P1 -0.5500   1
       O2    OG2P1 -0.5500   1
       O3    OG2P1 -0.5500   1
       C1    CG331 -0.3500   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
  [ bonds ]
        S    O1
        S    O2
        S    O3
        S    C1
       C1   H11
       C1   H12
       C1   H13

[ MSO4 ]
; CH3O4S, Methylsulfate
  [ atoms ]
        S    SG3O1  1.3300   1
      OS1    OG303 -0.2800   1
      OS2    OG2P1 -0.6500   1
      OS3    OG2P1 -0.6500   1
      OS4    OG2P1 -0.6500   1
       C1    CG331 -0.3700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
  [ bonds ]
        S   OS1
        S   OS2
        S   OS3
        S   OS4
      OS1    C1
       C1   H11
       C1   H12
       C1   H13

[ MT2A ]
; C4H10N2S, (Z)-N'-ethyl(methylsulfanyl)methanimidamide, fylin
  [ atoms ]
       C1    CG331 -0.0400   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       S2    SG311 -0.2900   1
       C3    CG2N2  0.5600   1
       N4    NG321 -0.9600   1
      H41   HGPAM2  0.4300   1
      H42   HGPAM2  0.4300   1
       N5    NG2D1 -0.6000   1
       C6    CG321  0.0200   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C7    CG331 -0.2700   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    S2
       S2    C3
       C3    N4
       N4   H41
       N4   H42
       C3    N5
       N5    C6
       C6   H61
       C6   H62
       C6    C7
       C7   H71
       C7   H72
       C7   H73
  [ impropers ]
       C3    N5    N4    S2

[ MTDO ]
; C4H3NO2S, 5-methylene-2,4-thiazolidinedione, kevo & xxwy & oashi
  [ atoms ]
       S1    SG311 -0.1500   1
       C2   CG2R53  0.4200   1
       O2    OG2D1 -0.4600   1
       N3   NG2R53 -0.3600   1
       H3     HGP1  0.4400   1
       C4   CG2R53  0.2600   1
       O4    OG2D1 -0.4500   1
       C5   CG251O  0.2200   1
       C6   CG2DC3 -0.4000   1
      H61     HGA5  0.2400   1
      H62     HGA5  0.2400   1
  [ bonds ]
       S1    C2
       C2    N3
       N3    C4
       C4    C5
       C5    S1
       C2    O2
       N3    H3
       C4    O4
       C5    C6
       C6   H61
       C6   H62
  [ impropers ]
       C2    N3    O2    S1
       C4    C5    N3    O4

[ MTEA ]
; C2H4N4, 5-Methyl-1H-tetrazole pchat
  [ atoms ]
       C1   CG2R53  0.2350   1
       N2   NG2R50 -0.4000   1
       N3   NG2R50 -0.1160   1
       N4   NG2R50 -0.3000   1
       N5   NG2R51  0.1570   1
       H6     HGP1  0.2710   1
       C7    CG331 -0.1170   1
       H8     HGA3  0.0900   1
       H9     HGA3  0.0900   1
      H10     HGA3  0.0900   1
  [ bonds ]
       C1    N5
       C1    N2
       C1    C7
       N2    N3
       N3    N4
       N4    N5
       N5    H6
       C7    H8
       C7    H9
       C7   H10

[ MXYL ]
; C8H10, m-xylene, kevo for gsk/ibm
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61  0.0000   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.0000   1
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2    C2
      CE1   HE1
      CE2   HE2
       CZ    C1
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23

[ NACT ]
; C4H8NO4S, N-acetyltaurine, xxwy
  [ atoms ]
        S    SG3O1  0.7300   1
       O1    OG2P1 -0.5500   1
       O2    OG2P1 -0.5500   1
       O3    OG2P1 -0.5500   1
       C1    CG321 -0.2600   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG321 -0.0200   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
        N    NG2S1 -0.4700   1
        H     HGP1  0.3100   1
        C    CG2O1  0.5100   1
        O    OG2D1 -0.5100   1
       C3    CG331 -0.2700   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
        S    O1
        S    O2
        S    O3
        S    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2     N
        N     C
        N     H
        C    C3
       C3   H31
       C3   H32
       C3   H33
        C     O
  [ impropers ]
        C    C3     N     O

[ NADE ]
; C11H15N5O6P, adenine nucleotide
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
       C5   CG2RC0  0.3000   2
       N7   NG2R50 -0.6900   2
       C8   CG2R53  0.3400   2
       H8    HGR52  0.1000   2
       N9   NG2R51 -0.0600   2
       N1   NG2R62 -0.7400   2
       C2   CG2R64  0.5000   2
       H2    HGR62  0.1300   2
       N3   NG2R62 -0.7500   2
       C4   CG2RC0  0.4300   2
       C6   CG2R64  0.4400   2
       N6    NG2S3 -0.7500   2
      H61     HGP4  0.3800   2
      H62     HGP4  0.3700   2
      C2'   CG3C52 -0.1800   3
     H21'     HGA2  0.0900   3
     H22'     HGA2  0.0900   3
      C3'   CG3C51  0.0100   4
     H31'     HGA1  0.0900   4
      O3'    OG303 -0.5700   4
        P      PG1  1.5000   4
      O1P    OG2P1 -0.7800   4
      O2P    OG2P1 -0.7800   4
      O3P    OG303 -0.5700   4
      C3T    CG331 -0.1700   4
     H3T1     HGA3  0.0900   4
     H3T2     HGA3  0.0900   4
     H3T3     HGA3  0.0900   4
      C5'    CG321  0.0500   5
     H51'     HGA2  0.0900   5
     H52'     HGA2  0.0900   5
      H5T     HGP1  0.4200   5
      O5'    OG311 -0.6500   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3P
      O3P   C3T
      C3T  H3T1
      C3T  H3T2
      C3T  H3T3
      C4'   C5'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      C1'    N9
       N9    C4
       N9    C8
       C4    N3
       C2    N1
       C6    N6
       N6   H61
       N6   H62
       C6    C5
       C5    N7
       C8    H8
       C2    H2
       N1    C6
       C2    N3
       C4    C5
       N7    C8
  [ impropers ]
       C6    C5    N1    N6
       N6   H62   H61    C6

[ NAFT ]
; C10H8, Naphtalene, kevo
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61  0.0000   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61  0.0000   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C5   C10
       C1   C10
       C1    H1
       C2    H2
       C3    H3
       C4    H4
       C6    H6
       C7    H7
       C8    H8
       C9    H9

[ NC2 ]
; C2H8N1, dimethylammonium  fylin/kenno
  [ atoms ]
        N    NG3P2 -0.5080   1
       C1    CG334  0.1540   1
       C2    CG334  0.1540   1
      HN3     HGP2  0.3300   1
      HN4     HGP2  0.3300   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
      H11    C1
      H21    C2
      HN4     N
        N    C1
        N    C2
        N   HN3
       C1   H13
       C1   H12
       C2   H22
       C2   H23

[ NC3 ]
; C3H10N1, trimethylammonium  fylin/kenno
  [ atoms ]
        N    NG3P1 -0.5650   1
       C1    CG334  0.1450   1
       C2    CG334  0.1450   1
       C3    CG334  0.1450   1
      HN4     HGP2  0.3200   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
      H12    C1
      H23    C2
      H32    C3
       C1   H11
       C1   H13
       C1     N
       C2   H21
       C2   H22
       C2     N
       C3   H31
       C3   H33
       C3     N
        N   HN4

[ NC4 ]
; C4H12N, tetramethylammonium
  [ atoms ]
        N    NG3P0 -0.6000   1
       C1    CG334 -0.3500   1
       C2    CG334 -0.3500   1
       C3    CG334 -0.3500   1
       C4    CG334 -0.3500   1
      H11     HGP5  0.2500   1
      H12     HGP5  0.2500   1
      H13     HGP5  0.2500   1
      H21     HGP5  0.2500   1
      H22     HGP5  0.2500   1
      H23     HGP5  0.2500   1
      H31     HGP5  0.2500   1
      H32     HGP5  0.2500   1
      H33     HGP5  0.2500   1
      H41     HGP5  0.2500   1
      H42     HGP5  0.2500   1
      H43     HGP5  0.2500   1
  [ bonds ]
        N    C1
        N    C2
        N    C3
        N    C4
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33
       C4   H41
       C4   H42
       C4   H43

[ NC5 ]
; C5H14N, tetramethylammonium ethyl analog
  [ atoms ]
        N    NG3P0 -0.6000   1
       C1    CG324 -0.1000   1
       C2    CG334 -0.3500   1
       C3    CG334 -0.3500   1
       C4    CG334 -0.3500   1
      H11     HGP5  0.2500   1
      H12     HGP5  0.2500   1
      H21     HGP5  0.2500   1
      H22     HGP5  0.2500   1
      H23     HGP5  0.2500   1
      H31     HGP5  0.2500   1
      H32     HGP5  0.2500   1
      H33     HGP5  0.2500   1
      H41     HGP5  0.2500   1
      H42     HGP5  0.2500   1
      H43     HGP5  0.2500   1
       C5    CG331 -0.2700   2
      H51     HGA3  0.0900   2
      H52     HGA3  0.0900   2
      H53     HGA3  0.0900   2
  [ bonds ]
        N    C1
        N    C2
        N    C3
        N    C4
       C1   H11
       C1   H12
       C1    C5
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33
       C4   H41
       C4   H42
       C4   H43
       C5   H51
       C5   H52
       C5   H53

[ NCYP ]
; C5H9N4, 2-methylamino-4-imino pyrimidine, protonated, yxu
  [ atoms ]
       N1    NG2P1 -0.5900   1
       H1     HGP2  0.3500   1
       C2   CG2R64  0.7700   1
       N2    NG2P1 -0.6000   1
       H2     HGP2  0.4900   1
       N3    NG2P1 -0.8100   1
       H3     HGP2  0.4400   1
       C4   CG2R64  0.5700   1
       N4    NG2D1 -0.6800   1
       H4     HGP1  0.3400   1
       C5   CG2R61 -0.2400   1
       H5    HGR61  0.2100   1
       C6   CG2R61  0.1300   1
       H6    HGR62  0.2000   1
       C7    CG334  0.1500   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
  [ bonds ]
       N1    C2
       N1    C6
       C2    N2
       C2    N3
       N2    H2
       N2    C7
       N3    H3
       N3    C4
       C4    N4
       C4    C5
       N4    H4
       C5    H5
       C6    H6
       C5    C6
       C7   H71
       C7   H72
       C7   H73
       N1    H1
  [ impropers ]
       C2    N1    N2    N3
       C4    C5    N4    N3

[ NESM ]
; C2H6NO3S, N-ethyl-sulfamate, my
  [ atoms ]
       S1    SG3O1  0.6200   1
      O11    OG2P1 -0.5000   1
      O12    OG2P1 -0.5000   1
      O13    OG2P1 -0.5000   1
       N2    NG2S3 -0.5200   1
      H21     HGP1  0.3300   1
       C3    CG321 -0.1100   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG331 -0.2700   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
  [ bonds ]
       S1   O11
       S1   O12
       S1   O13
       S1    N2
       N2   H21
       N2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4   H43

[ NH4 ]
; H4N1, ammonium fylin/kenno
  [ atoms ]
      HZ1     HGP2  0.3300   1
       NZ    NG3P3 -0.3200   1
      HZ2     HGP2  0.3300   1
      HZ3     HGP2  0.3300   1
      HZ4     HGP2  0.3300   1
  [ bonds ]
       NZ   HZ1
       NZ   HZ2
       NZ   HZ3
       NZ   HZ4

[ NIME ]
; CH3NO2, nitromethane, abar
  [ atoms ]
       C1    CG334  0.2000   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       N2    NG2O1  0.1100   1
      O21    OG2N1 -0.2900   1
      O22    OG2N1 -0.2900   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    N2
       N2   O21
       N2   O22
  [ impropers ]
       N2   O21   O22    C1

[ NIPR ]
; C3H7NO2, nitropropane, abar
  [ atoms ]
       C1    CG324  0.2600   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       N1    NG2O1  0.1400   1
      O11    OG2N1 -0.2900   1
      O12    OG2N1 -0.2900   1
       C2    CG321 -0.1800   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3    CG331 -0.2700   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
       C1   H11
       C1   H12
       C1    N1
       C1    C2
       N1   O11
       N1   O12
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3   H33
  [ impropers ]
       N1   O11   O12    C1

[ NITB ]
; C6H5NO2, nitrobenzene
  [ atoms ]
       C1   CG2R61 -0.1800   1
       H1    HGR61  0.1600   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1800   1
       H5    HGR61  0.1600   1
       C6   CG2R61  0.3200   1
       N6    NG2O1  0.4000   1
      O6A    OG2N1 -0.3400   1
      O6B    OG2N1 -0.3400   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    C5
       C5    H5
       C5    C6
       C6    C1
       C6    N6
       N6   O6A
       N6   O6B

[ NMA ]
; C3H7NO, N-methylacetamide, Louis Kuchnir
  [ atoms ]
       CL    CG331 -0.2700   1
      HL1     HGA3  0.0900   1
      HL2     HGA3  0.0900   1
      HL3     HGA3  0.0900   1
        C    CG2O1  0.5100   1
        O    OG2D1 -0.5100   1
        N    NG2S1 -0.4700   1
        H     HGP1  0.3100   1
       CR    CG331 -0.1100   1
      HR1     HGA3  0.0900   1
      HR2     HGA3  0.0900   1
      HR3     HGA3  0.0900   1
  [ bonds ]
      HL1    CL
      HL2    CL
      HL3    CL
       CL     C
        C     N
        N    CR
        N     H
      HR1    CR
      HR2    CR
      HR3    CR
        C     O
  [ impropers ]
        C    CL     N     O

[ NMBA ]
; C6H14N1, 3-methylbuten-1-yl methyl ammonium, yxu
  [ atoms ]
       C7    CG334  0.1100   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       N8    NG3P2 -0.5200   1
      H81     HGP2  0.3800   1
      H82     HGP2  0.3800   1
       C9    CG324  0.2000   1
      H91     HGA2  0.0900   1
      H92     HGA2  0.0900   1
      C10    CG2D1 -0.1500   2
      H10     HGA4  0.1500   2
      C11    CG2D1  0.0000   2
      C12    CG331 -0.2700   3
     H121     HGA3  0.0900   3
     H122     HGA3  0.0900   3
     H123     HGA3  0.0900   3
      C13    CG331 -0.2700   4
     H131     HGA3  0.0900   4
     H132     HGA3  0.0900   4
     H133     HGA3  0.0900   4
  [ bonds ]
     H121   C12
      H82    N8
      H71    C7
      H81    N8
     H133   C13
       N8    C7
       N8    C9
     H122   C12
      C12   C11
      C12  H123
       C7   H72
       C7   H73
      C11   C13
      C11   C10
      C13  H132
      C13  H131
      H10   C10
      C10    C9
       C9   H92
       C9   H91

[ NMCY ]
; C5H8N4, 2-methylamino-4-imino-pyrimidine, yxu
  [ atoms ]
       N1   NG2R61 -0.6400   1
       H1     HGP1  0.3300   1
       C2   CG2R64  0.8500   1
       N2    NG311 -0.5900   1
       H2   HGPAM1  0.3700   1
       N3   NG2R62 -0.7300   1
       C4   CG2R64  0.6300   1
       N4    NG2D1 -0.8900   1
       H4     HGP1  0.3200   1
       C5   CG2R61 -0.2100   1
       H5    HGR61  0.1400   1
       C6   CG2R61  0.1000   1
       H6    HGR62  0.1500   1
       C7    CG331 -0.1000   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
  [ bonds ]
       N1    C2
       N1    C6
       N1    H1
       C2    N2
       C2    N3
       N2    H2
       N2    C7
       N3    C4
       C4    N4
       C4    C5
       N4    H4
       C5    H5
       C5    C6
       C6    H6
       C7   H71
       C7   H72
       C7   H73
  [ impropers ]
       C2    N1    N3    N2
       C4    C5    N4    N3

[ NMGI ]
; C3H7N1O2, carboxymethyl methyl ammonium, yxu
  [ atoms ]
       C7    CG334 -0.0300   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       N8    NG3P2 -0.3300   1
      H81     HGP2  0.3200   1
      H82     HGP2  0.3200   1
       C9    CG324  0.0200   1
      H91     HGA2  0.0900   1
      H92     HGA2  0.0900   1
      C10    CG2O3  0.6100   1
     O101    OG2D2 -0.6800   1
     O102    OG2D2 -0.6800   1
  [ bonds ]
      H82    N8
      H92    C9
       N8   H81
       N8    C9
       N8    C7
      H73    C7
      H72    C7
       C9   C10
       C9   H91
     O101   C10
       C7   H71
      C10  O102
  [ impropers ]
      C10  O102  O101    C9

[ NMGN ]
; C3H7N1O2, methylamino acetic acid, yxu
  [ atoms ]
       C1    CG331 -0.0600   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       N2    NG311 -0.7800   1
       H2   HGPAM1  0.3600   1
       C3    CG321  0.0300   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG2O2  0.7200   2
       O4    OG2D1 -0.5500   2
       O5    OG311 -0.6000   2
       H5     HGP1  0.4300   2
  [ bonds ]
      H32    C3
       H2    N2
       H5    O5
       N2    C3
       N2    C1
       C3    C4
       C3   H31
       O5    C4
       C4    O4
      H13    C1
       C1   H12
       C1   H11
  [ impropers ]
       C4    C3    O4    O5

[ NMSM ]
; CH4NO3S, N-methyl-sulfamate, my & kevo
  [ atoms ]
       S1    SG3O1  0.6200   1
      O11    OG2P1 -0.5000   1
      O12    OG2P1 -0.5000   1
      O13    OG2P1 -0.5000   1
       N2    NG2S3 -0.5200   1
      H21     HGP1  0.3300   1
       C3    CG331 -0.2000   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
       S1   O11
       S1   O12
       S1   O13
       S1    N2
       N2   H21
       N2    C3
       C3   H31
       C3   H32
       C3   H33

[ NORB ]
; C7H12, Norbornane, kevo
  [ atoms ]
       C1   CG3RC1 -0.0900   1
       H1     HGA1  0.0900   1
       C2   CG3C52 -0.1800   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3   CG3C52 -0.1800   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4   CG3RC1 -0.0900   1
       H4     HGA1  0.0900   1
       C5   CG3C52 -0.1800   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C6   CG3C52 -0.1800   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C7   CG3C52 -0.1800   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C1
       C1    C7
       C7    C4
       C1    H1
       C4    H4
       C7   H71
       C7   H72
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C5   H51
       C5   H52
       C6   H61
       C6   H62

[ NTHY ]
; C11H16N2O8P, thymine nucleotide
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
       N1   NG2R61 -0.3400   2
       C6   CG2R62  0.1700   2
       H6    HGR62  0.1700   2
       C2   CG2R63  0.5100   2
       O2    OG2D4 -0.4100   2
       N3   NG2R61 -0.4600   2
       H3     HGP1  0.3600   2
       C4   CG2R63  0.5000   2
       O4    OG2D4 -0.4500   2
       C5   CG2R62 -0.1500   2
      C5M    CG331 -0.1700   2
      H51     HGA3  0.0900   2
      H52     HGA3  0.0900   2
      H53     HGA3  0.0900   2
      C2'   CG3C52 -0.1800   3
     H21'     HGA2  0.0900   3
     H22'     HGA2  0.0900   3
      C3'   CG3C51  0.0100   4
     H31'     HGA1  0.0900   4
      O3'    OG303 -0.5700   4
        P      PG1  1.5000   4
      O1P    OG2P1 -0.7800   4
      O2P    OG2P1 -0.7800   4
      O3P    OG303 -0.5700   4
      C3T    CG331 -0.1700   4
     H3T1     HGA3  0.0900   4
     H3T2     HGA3  0.0900   4
     H3T3     HGA3  0.0900   4
      C5'    CG321  0.0500   5
     H51'     HGA2  0.0900   5
     H52'     HGA2  0.0900   5
      H5T     HGP1  0.4200   5
      O5'    OG311 -0.6500   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3P
      O3P   C3T
      C3T  H3T1
      C3T  H3T2
      C3T  H3T3
      C4'   C5'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      C1'    N1
       N1    C2
       N1    C6
       C2    N3
       N3    H3
       N3    C4
       C4    C5
       C5   C5M
       C6    H6
      C5M   H51
      C5M   H52
      C5M   H53
       C2    O2
       C4    O4
       C5    C6
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ NUCL ]
; C9H14N2O6P, imidazole nucleotide
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
       CG   CG2R51 -0.0500   2
       HG    HGR52  0.0900   2
      CD2   CG2R51  0.2200   2
      HD2    HGR52  0.1000   2
      ND1   NG2R51 -0.0400   2
      CE1   CG2R53  0.2500   2
      HE1    HGR52  0.1300   2
      NE2   NG2R50 -0.7000   2
      C2'   CG3C52 -0.1800   3
     H21'     HGA2  0.0900   3
     H22'     HGA2  0.0900   3
      C3'   CG3C51  0.0100   4
     H31'     HGA1  0.0900   4
      O3'    OG303 -0.5700   4
        P      PG1  1.5000   4
      O1P    OG2P1 -0.7800   4
      O2P    OG2P1 -0.7800   4
      O3P    OG303 -0.5700   4
      C3T    CG331 -0.1700   4
     H3T1     HGA3  0.0900   4
     H3T2     HGA3  0.0900   4
     H3T3     HGA3  0.0900   4
      C5'    CG321  0.0500   5
     H51'     HGA2  0.0900   5
     H52'     HGA2  0.0900   5
      H5T     HGP1  0.4200   5
      O5'    OG311 -0.6500   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3P
      O3P   C3T
      C3T  H3T1
      C3T  H3T2
      C3T  H3T3
      C4'   C5'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      C1'   ND1
      ND1   CE1
      NE2   CD2
       CG   ND1
      CE1   HE1
      CD2   HD2
       CG    HG
       CG   CD2
      CE1   NE2

[ NUSA ]
; C10H13N5O3, deoxy-nucleoside with adenine
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
       C5   CG2RC0  0.2800   3
       N7   NG2R50 -0.7100   3
       C8   CG2R53  0.3400   3
       H8    HGR52  0.1200   3
       N9   NG2R51 -0.0500   3
       N1   NG2R62 -0.7400   3
       C2   CG2R64  0.5000   3
       H2    HGR62  0.1300   3
       N3   NG2R62 -0.7500   3
       C4   CG2RC0  0.4300   3
       C6   CG2R64  0.4600   3
       N6    NG2S3 -0.7700   3
      H61     HGP4  0.3800   3
      H62     HGP4  0.3800   3
     H31'     HGA1  0.0900   4
      C3'   CG3C51  0.1400   4
      O3'    OG311 -0.6500   4
     H32'     HGP1  0.4200   4
      C5'    CG321  0.0500   5
     H51'     HGA2  0.0900   5
     H52'     HGA2  0.0900   5
      O5'    OG311 -0.6500   5
      H5T     HGP1  0.4200   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      O3'  H32'
      C1'    N9
       N9    C4
       N9    C8
       C4    N3
       C2    N1
       C6    N6
       N6   H61
       N6   H62
       C6    C5
       C5    N7
       C8    H8
       C2    H2
       N1    C6
       C2    N3
       C4    C5
       N7    C8
  [ impropers ]
       C6    C5    N1    N6
       N6   H62   H61    C6

[ NUSC ]
; C9H13N3O4, nucleoside with cytosine
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
       N1   NG2R61 -0.1300   3
       C6   CG2R62  0.0500   3
       H6    HGR62  0.1700   3
       C2   CG2R63  0.5200   3
       O2    OG2D4 -0.4900   3
       N3   NG2R62 -0.6600   3
       C4   CG2R64  0.6500   3
       N4    NG2S3 -0.7500   3
      H41     HGP4  0.3700   3
      H42     HGP4  0.3300   3
       C5   CG2R62 -0.1300   3
       H5    HGR62  0.0700   3
     H31'     HGA1  0.0900   4
      C3'   CG3C51  0.1400   4
      O3'    OG311 -0.6500   4
     H32'     HGP1  0.4200   4
      C5'    CG321  0.0500   5
     H51'     HGA2  0.0900   5
     H52'     HGA2  0.0900   5
      O5'    OG311 -0.6500   5
      H5T     HGP1  0.4200   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      O3'  H32'
      C1'    N1
       N1    C2
       N1    C6
       C4    N4
       N4   H41
       N4   H42
       C2    N3
       C4    C5
       C5    H5
       C6    H6
       C2    O2
       C5    C6
       N3    C4
  [ impropers ]
       C4    C5    N3    N4
       C2    N1    N3    O2
       N4   H42   H41    C4

[ NUSG ]
; C10H13N5O4, nucleoside with guanine
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
       N9   NG2R51 -0.0200   3
       C4   CG2RC0  0.2600   3
       N3   NG2R62 -0.7400   3
       C2   CG2R64  0.7500   3
       N1   NG2R61 -0.3400   3
       H1     HGP1  0.2600   3
       N2    NG2S3 -0.6800   3
      H21     HGP4  0.3200   3
      H22     HGP4  0.3500   3
       C6   CG2R63  0.5400   3
       O6    OG2D4 -0.5100   3
       C5   CG2RC0  0.0000   3
       N7   NG2R50 -0.6000   3
       C8   CG2R53  0.2500   3
       H8    HGR52  0.1600   3
     H31'     HGA1  0.0900   4
      C3'   CG3C51  0.1400   4
      O3'    OG311 -0.6500   4
     H32'     HGP1  0.4200   4
      C5'    CG321  0.0500   5
     H51'     HGA2  0.0900   5
     H52'     HGA2  0.0900   5
      O5'    OG311 -0.6500   5
      H5T     HGP1  0.4200   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      O3'  H32'
      C1'    N9
       N9    C4
       N9    C8
       C4    N3
       C2    N2
       C2    N1
       N2   H21
       N2   H22
       N1    H1
       N1    C6
       C6    C5
       C5    N7
       C8    H8
       C2    N3
       C4    C5
       N7    C8
       C6    O6
  [ impropers ]
       C2    N1    N3    N2
       N2   H22   H21    C2
       C6    C5    N1    O6

[ NUST ]
; C10H14N2O5, nucleoside with thymine
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
       N1   NG2R61 -0.3400   3
       C6   CG2R62  0.1700   3
       H6    HGR62  0.1700   3
       C2   CG2R63  0.5100   3
       O2    OG2D4 -0.4100   3
       N3   NG2R61 -0.4600   3
       H3     HGP1  0.3600   3
       C4   CG2R63  0.5000   3
       O4    OG2D4 -0.4500   3
       C5   CG2R62 -0.1500   3
      C5M    CG331 -0.1700   3
      H51     HGA3  0.0900   3
      H52     HGA3  0.0900   3
      H53     HGA3  0.0900   3
     H31'     HGA1  0.0900   4
      C3'   CG3C51  0.1400   4
      O3'    OG311 -0.6500   4
     H32'     HGP1  0.4200   4
      C5'    CG321  0.0500   5
     H51'     HGA2  0.0900   5
     H52'     HGA2  0.0900   5
      O5'    OG311 -0.6500   5
      H5T     HGP1  0.4200   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      O3'  H32'
      C1'    N1
       N1    C2
       N1    C6
       C2    N3
       N3    H3
       N3    C4
       C4    C5
       C5   C5M
       C6    H6
      C5M   H51
      C5M   H52
      C5M   H53
       C2    O2
       C4    O4
       C5    C6
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ NUSU ]
; C9H12N2O5, nucleoside with uracil
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
       N1   NG2R61 -0.3400   3
       C6   CG2R62  0.2000   3
       H6    HGR62  0.1400   3
       C2   CG2R63  0.5500   3
       O2    OG2D4 -0.4500   3
       N3   NG2R61 -0.4600   3
       H3     HGP1  0.3600   3
       C4   CG2R63  0.5300   3
       O4    OG2D4 -0.4800   3
       C5   CG2R62 -0.1500   3
       H5    HGR62  0.1000   3
     H31'     HGA1  0.0900   4
      C3'   CG3C51  0.1400   4
      O3'    OG311 -0.6500   4
     H32'     HGP1  0.4200   4
      C5'    CG321  0.0500   5
     H51'     HGA2  0.0900   5
     H52'     HGA2  0.0900   5
      O5'    OG311 -0.6500   5
      H5T     HGP1  0.4200   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      O3'  H32'
      C1'    N1
       N1    C2
       N1    C6
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4    C5
       C5    C6
       C5    H5
       C6    H6
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ NZAD ]
; C9H11NO, N-benzylacetamide (CAS # 588-46-5), isg
  [ atoms ]
       C1   CG2R61  0.0000   1
       C2   CG2R61 -0.1150   1
       C3   CG2R61 -0.1150   1
       C4   CG2R61 -0.1150   1
       C5   CG2R61 -0.1150   1
       C6   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       H3    HGR61  0.1150   1
       H4    HGR61  0.1150   1
       H5    HGR61  0.1150   1
       H6    HGR61  0.1150   1
       C7    CG321 -0.0200   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       N8    NG2S1 -0.4700   2
       H8     HGP1  0.3100   2
       C9    CG2O1  0.5100   2
       O9    OG2D1 -0.5100   2
      C10    CG331 -0.2700   3
     H101     HGA3  0.0900   3
     H102     HGA3  0.0900   3
     H103     HGA3  0.0900   3
  [ bonds ]
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    C1
       C1    C7
       C7   H71
       C7   H72
       C7    N8
       N8    H8
       N8    C9
       C9    O9
       C9   C10
      C10  H101
      C10  H102
      C10  H103
  [ impropers ]
       C9   C10    N8    O9

[ OBTZ ]
; C7H8N2O2S, 1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine, xxwy
  [ atoms ]
       S1    SG3O2  0.3300   1
       N2    NG311 -0.5500   1
       H2     HGP1  0.3800   1
      O11    OG2P1 -0.3400   1
      O12    OG2P1 -0.3400   1
       C3    CG321  0.2900   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       N4    NG311 -0.7600   1
       H4   HGPAM1  0.3900   1
       C5   CG2R61  0.3200   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61  0.1000   1
  [ bonds ]
       S1    N2
       N2    C3
       C3    N4
       N4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10    S1
       C5   C10
       S1   O11
       S1   O12
       N2    H2
       C3   H31
       C3   H32
       N4    H4
       C6    H6
       C7    H7
       C8    H8
       C9    H9

[ OCOH ]
; C8H18O, OCTANOL
  [ atoms ]
       C1    CG321  0.0500   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       O1    OG311 -0.6500   1
      HO1     HGP1  0.4200   1
       C2    CG321 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3    CG321 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4    CG321 -0.1800   4
      H41     HGA2  0.0900   4
      H42     HGA2  0.0900   4
       C5    CG321 -0.1800   5
      H51     HGA2  0.0900   5
      H52     HGA2  0.0900   5
       C6    CG321 -0.1800   6
      H61     HGA2  0.0900   6
      H62     HGA2  0.0900   6
       C7    CG321 -0.1800   7
      H71     HGA2  0.0900   7
      H72     HGA2  0.0900   7
       C8    CG331 -0.2700   8
      H81     HGA3  0.0900   8
      H82     HGA3  0.0900   8
      H83     HGA3  0.0900   8
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1    O1
       O1   HO1
       C1   H11
       C1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ OCTY ]
; C8H14, 1-octyne pchat
  [ atoms ]
       C1    CG1T2 -0.4100   1
       H1   HGPAM1  0.2900   1
       C2    CG1T1 -0.0730   1
       C3    CG321  0.0250   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG321 -0.1920   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5    CG321 -0.1800   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C6    CG321 -0.1820   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C7    CG321 -0.1780   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
       C8    CG331 -0.2700   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ OEBZ ]
; C9H10O3, phenoxyacetate methylester, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61 -0.1150   2
       H2    HGR61  0.1150   2
       C3   CG2R61 -0.1150   3
       H3    HGR61  0.1150   3
       C4   CG2R61 -0.1150   4
       H4    HGR61  0.1150   4
       C6   CG2R61 -0.1150   5
       H6    HGR61  0.1150   5
       C5   CG2R61  0.2000   6
       O7    OG301 -0.4200   6
       C7    CG321  0.0400   6
      H71     HGA2  0.0900   6
      H72     HGA2  0.0900   6
       C8    CG2O2  0.8600   7
       O8    OG2D1 -0.6300   7
       O9    OG302 -0.4900   7
      C10    CG331 -0.0100   7
     H101     HGA3  0.0900   7
     H102     HGA3  0.0900   7
     H103     HGA3  0.0900   7
  [ bonds ]
       H2    C2
       H3    C3
       C2    C3
       C2    C1
       C3    C4
       H1    C1
       C1    C6
       C4    H4
       C4    C5
       C6    C5
       C6    H6
       C5    O7
      H71    C7
       O7    C7
       C7   H72
       C7    C8
       C8    O8
       C8    O9
       O9   C10
     H103   C10
      C10  H102
      C10  H101
  [ impropers ]
       C8    C7    O8    O9

[ OIHY ]
; BR2C29H27N5O11, 5-(oxindol-3-ylidene)hydantoin (aka. 3-(hydantoin-5-ylidene)oxindol), xxwy
  [ atoms ]
       N1   NG2R53 -0.1800   0
       H1     HGP1  0.3100   0
       C2   CG2R53  0.2500   0
       O2    OG2D1 -0.4300   0
       N3   NG2R53 -0.2500   0
       H3     HGP1  0.3500   0
       C4   CG2R53  0.2600   0
       O4    OG2D1 -0.4100   0
       C5   CG251O  0.1000   0
       C6   CG25C1 -0.0900   0
       C7   CG2R53  0.6700   0
       O7    OG2D1 -0.5700   0
       N8   NG2R51 -0.4500   0
       H8     HGP1  0.3200   0
       C9   CG2RC0  0.2500   0
      C10   CG2R61 -0.3400   0
      H10    HGR61  0.2400   0
      C11   CG2R61 -0.2000   0
      H11    HGR61  0.2200   0
      C12   CG2R61 -0.2300   0
      H12    HGR61  0.2100   0
      C13   CG2R61 -0.3200   0
      H13    HGR61  0.2800   0
      C14   CG2RC0  0.0100   0
  [ bonds ]
       N1    C2
       C2    N3
       N3    C4
       C4    C5
       C5    N1
       C2    O2
       N3    H3
       C4    O4
       C5    C6
       N1    H1
       C6    C7
       C7    N8
       N8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
      C13   C14
      C14    C6
       C9   C14
       C7    O7
       N8    H8
      C10   H10
      C11   H11
      C12   H12
      C13   H13
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4
       C7    C6    N8    O7

[ OIRD ]
; C11H6N2O2S2,, oxindol-3-ylidene rhodanine, kevo & xxwy
  [ atoms ]
       S1    SG311 -0.1400   0
       C2   CG2R53  0.2600   0
       S2    SG2D1 -0.2700   0
       N3   NG2R53 -0.2400   0
       H3     HGP1  0.3100   0
       C4   CG2R53  0.2900   0
       O4    OG2D1 -0.3900   0
       C5   CG251O  0.1800   0
       C6   CG25C1 -0.0900   0
       C7   CG2R53  0.6700   0
       O7    OG2D1 -0.5700   0
       N8   NG2R51 -0.4500   0
       H8     HGP1  0.3200   0
       C9   CG2RC0  0.2500   0
      C10   CG2R61 -0.3400   0
      H10    HGR61  0.2400   0
      C11   CG2R61 -0.2000   0
      H11    HGR61  0.2200   0
      C12   CG2R61 -0.2300   0
      H12    HGR61  0.2100   0
      C13   CG2R61 -0.3200   0
      H13    HGR61  0.2800   0
      C14   CG2RC0  0.0100   0
  [ bonds ]
       S1    C2
       C2    N3
       N3    C4
       C4    C5
       C5    S1
       N3    H3
       C4    O4
       C5    C6
       C6    C7
       C7    N8
       N8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
      C13   C14
      C14    C6
       C9   C14
       C7    O7
       N8    H8
      C10   H10
      C11   H11
      C12   H12
      C13   H13
       C2    S2
  [ impropers ]
       C2    N3    S2    S1
       C4    C5    N3    O4
       C7    C6    N8    O7

[ OXAD ]
; C2H2N2O, oxadiazole123
  [ atoms ]
       C1   CG2R51  0.1700   1
       H1    HGR52  0.1400   1
       C2   CG2R51  0.1900   1
       H2    HGR52  0.1000   1
       N3   NG2R50 -0.3200   1
       N4   NG2R50 -0.1000   1
       O5   OG2R50 -0.1800   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    N3
       N3    N4
       N4    O5
       O5    C1

[ OXAZ ]
; C3H3NO, oxazole
  [ atoms ]
       C1   CG2R51  0.1100   1
       H1    HGR52  0.1200   1
       C2   CG2R51  0.1500   1
       H2    HGR52  0.1100   1
       N3   NG2R50 -0.6100   1
       C4   CG2R53  0.2200   1
       H4    HGR52  0.1900   1
       O5   OG2R50 -0.2900   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    N3
       N3    C4
       C4    H4
       C4    O5
       O5    C1

[ OXD4 ]
; C2H2N2O, oxadiazole124, xxwy
  [ atoms ]
       C1   CG2R53  0.4500   1
       H1    HGR52  0.1700   1
       N2   NG2R50 -0.6400   1
       C3   CG2R53  0.4900   1
       H3    HGR52  0.1300   1
       N4   NG2R50 -0.4200   1
       O5   OG2R50 -0.1800   1
  [ bonds ]
       C1    H1
       C1    N2
       N2    C3
       C3    H3
       C3    N4
       N4    O5
       O5    C1

[ OXTN ]
; C3H6O, oxetane, gmu
  [ atoms ]
       C1   CG3C41 -0.0350   1
       H4     HGA2  0.0900   1
       H5     HGA2  0.0900   1
       C2   CG3C41 -0.0350   1
       H6     HGA2  0.0900   1
       H7     HGA2  0.0900   1
       C3   CG3C41 -0.0870   1
       H8     HGA2  0.0900   1
       H9     HGA2  0.0900   1
       O1   OG3C51 -0.3830   1
  [ bonds ]
       C1    C3
       C2    C3
       C2    O1
       O1    C1
       C1    H4
       C1    H5
       C3    H8
       C3    H9
       C2    H6
       C2    H7

[ OXYL ]
; C8H10, o-xylene, kevo for gsk/ibm
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61  0.0000   1
       CZ   CG2R61  0.0000   1
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2    C2
       CZ    C1
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23

[ PALD ]
; C3H6O, Propionaldehyde
  [ atoms ]
        O    OG2D1 -0.4000   1
        C    CG2O4  0.2000   1
       CB    CG321 -0.0700   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       HA    HGR52  0.0900   1
       CG    CG331 -0.2700   2
      HG1     HGA3  0.0900   2
      HG2     HGA3  0.0900   2
      HG3     HGA3  0.0900   2
  [ bonds ]
       HA     C
        C    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG3
       CG   HG2
        C     O
  [ impropers ]
        C    CB     O    HA

[ PBSM ]
; C12H11NO2S, N-Phenylbenzenesulfonamide, CAS Num: 1678-25-7, xxwy
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.2300   1
       S1    SG3O2  0.5800   1
      O11    OG2P1 -0.4000   1
      O12    OG2P1 -0.4000   1
       N2    NG311 -0.5700   1
      H21     HGP1  0.3200   1
       C3   CG2R61  0.2400   1
      C41   CG2R61 -0.1150   1
      H41    HGR61  0.1150   1
      C42   CG2R61 -0.1150   1
      H42    HGR61  0.1150   1
      C51   CG2R61 -0.1150   1
      H51    HGR61  0.1150   1
      C52   CG2R61 -0.1150   1
      H52    HGR61  0.1150   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    S1
       S1    N2
       S1   O11
       S1   O12
       N2   H21
       N2    C3
       C3   C41
       C3   C42
      C41   C51
      C42   C52
       C6   C51
       C6   C52
      C41   H41
      C42   H42
      C51   H51
      C52   H52
       C6    H6

[ PC ]
; C6H16NO4P, phosphatidylcholine
  [ atoms ]
        N    NG3P0 -0.6000   1
       C1    CG324 -0.1000   1
       C2    CG334 -0.3500   1
       C3    CG334 -0.3500   1
       C4    CG334 -0.3500   1
      H11     HGP5  0.2500   1
      H12     HGP5  0.2500   1
      H21     HGP5  0.2500   1
      H22     HGP5  0.2500   1
      H23     HGP5  0.2500   1
      H31     HGP5  0.2500   1
      H32     HGP5  0.2500   1
      H33     HGP5  0.2500   1
      H41     HGP5  0.2500   1
      H42     HGP5  0.2500   1
      H43     HGP5  0.2500   1
       C5    CG321 -0.0800   2
      H51     HGA2  0.0900   2
      H52     HGA2  0.0900   2
       P1      PG1  1.5000   3
       O3    OG2P1 -0.7800   3
       O4    OG2P1 -0.7800   3
       O1    OG303 -0.5700   3
       O2    OG303 -0.5700   3
       C6    CG331 -0.1700   4
      H61     HGA3  0.0900   4
      H62     HGA3  0.0900   4
      H63     HGA3  0.0900   4
  [ bonds ]
        N    C1
        N    C2
        N    C3
        N    C4
       C1   H11
       C1   H12
       C1    C5
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33
       C4   H41
       C4   H42
       C4   H43
       C5   H51
       C5   H52
       P1    O1
       P1    O2
       P1    O3
       P1    O4
       O1    C5
       O2    C6
       C6   H61
       C6   H62
       C6   H63

[ PCRO ]
; C7H8O, p-cresol, kevo for gsk/ibm
  [ atoms ]
       CG   CG2R61  0.1100   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.0000   1
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       O2    OG311 -0.5300   1
       H2     HGP1  0.4200   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    O2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    C1
       O2    H2
       C1   H11
       C1   H12
       C1   H13

[ PDIP ]
; C8H14N2O2, proline dipeptide
  [ atoms ]
        N    NG2S0 -0.2900   0
       CA   CG3C51  0.0200   0
       CB   CG3C52 -0.1800   0
       CG   CG3C52 -0.1800   0
       CD   CG3C52  0.0000   0
       CY    CG2O1  0.5100   0
       OY    OG2D1 -0.5100   0
        C    CG2O1  0.5100   0
       HA     HGA1  0.0900   0
      HB1     HGA2  0.0900   0
      HB2     HGA2  0.0900   0
      HG1     HGA2  0.0900   0
      HG2     HGA2  0.0900   0
      HD1     HGA2  0.0900   0
      HD2     HGA2  0.0900   0
      CAY    CG331 -0.2700   0
      HY1     HGA3  0.0900   0
      HY2     HGA3  0.0900   0
      HY3     HGA3  0.0900   0
        O    OG2D1 -0.5100   0
       NT    NG2S1 -0.4700   0
      HT1     HGP1  0.3100   0
       CR    CG331 -0.1100   0
      HR1     HGA3  0.0900   0
      HR2     HGA3  0.0900   0
      HR3     HGA3  0.0900   0
  [ bonds ]
       CY     N
      CAY   HY1
      CAY   HY2
      CAY   HY3
       CY   CAY
        N    CA
       CA    CB
       CB    CG
       CG    CD
       CD     N
       HA    CA
      HG1    CG
      HG2    CG
      HD1    CD
      HD2    CD
      HB1    CB
      HB2    CB
        C    CA
        C    NT
       NT   HT1
       NT    CR
       CR   HR1
       CR   HR2
       CR   HR3
        C     O
       CY    OY
  [ impropers ]
       CY   CAY     N    OY
        C    CA    NT     O

[ PENM ]
; C4H9N1, 3-methylamino-propene, yxu
  [ atoms ]
       C5    CG331 -0.0600   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
       N6    NG311 -0.7800   1
       H6   HGPAM1  0.3600   1
       C7    CG321  0.0300   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
       C8    CG2D1 -0.1500   2
       H8     HGA4  0.1500   2
       C9    CG2D2 -0.4200   3
      H91     HGA5  0.2100   3
      H92     HGA5  0.2100   3
  [ bonds ]
      H72    C7
      H71    C7
       C7    C8
       C7    N6
       H8    C8
      H51    C5
       C8    C9
      H53    C5
       C9   H91
       C9   H92
       C5    N6
       C5   H52
       N6    H6

[ PEPR ]
; C10H16O2, 1-(3-cyclopentenoxy) tetrahydropyran, yxu
  [ atoms ]
       C1   CG3C52 -0.1800   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2   CG3C51  0.1300   2
       H2     HGA1  0.0900   2
       O2    OG301 -0.4100   2
       C6    CG311  0.2900   2
       H6     HGA1  0.0900   2
       O6   OG3C61 -0.4000   2
       C7    CG321  0.0300   2
      H71     HGA2  0.0900   2
      H72     HGA2  0.0900   2
       C3   CG3C52 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4   CG2R51 -0.2500   4
       H4    HGR51  0.2500   4
       C5   CG2R51 -0.2500   5
       H5    HGR51  0.2500   5
       C8    CG321 -0.1800   6
      H81     HGA2  0.0900   6
      H82     HGA2  0.0900   6
       C9    CG321 -0.1800   7
      H91     HGA2  0.0900   7
      H92     HGA2  0.0900   7
      C10    CG321 -0.1800   8
     H101     HGA2  0.0900   8
     H102     HGA2  0.0900   8
  [ bonds ]
      H81    C8
      H91    C9
      H82    C8
       C8    C9
       C8    C7
       C9   H92
       C9   C10
     H101   C10
      H72    C7
      C10  H102
      C10    C6
       C7    O6
       C7   H71
       O6    C6
       C6    H6
       C6    O2
       O2    C2
      H31    C3
      H32    C3
       C3    C2
       C3    C4
       C2    H2
       C2    C1
      H12    C1
       C1   H11
       C1    C5
       C4    H4
       C4    C5
       C5    H5

[ PESU ]
; C7H8N2O1S1, 2-(propene-3-yl)thiouracil, yxu
  [ atoms ]
       N1   NG2R61 -0.5600   1
       H1     HGP1  0.3100   1
       C2   CG2R64  0.4100   1
       S2    SG311 -0.1400   1
       N3   NG2R62 -0.5600   1
       C4   CG2R63  0.5300   1
       O4    OG2D4 -0.5300   1
       C5   CG2R62 -0.1400   1
       H5    HGR62  0.1000   1
       C6   CG2R62  0.2400   1
       H6    HGR62  0.1400   1
      C20    CG321  0.0200   1
     H201     HGA2  0.0900   1
     H202     HGA2  0.0900   1
      C21    CG2D1 -0.1500   2
      H21     HGA4  0.1500   2
      C22    CG2D2 -0.4200   3
     H221     HGA5  0.2100   3
     H222     HGA5  0.2100   3
  [ bonds ]
       N1    C2
       N1    C6
      C22  H222
       N1    H1
       C2    S2
       C2    N3
       S2   C20
       N3    C4
       C4    O4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
      C20  H201
      C20  H202
      C20   C21
      C21   H21
      C21   C22
      C22  H221
  [ impropers ]
       C4    C5    N3    O4

[ PHEK ]
; C9H10O, phenyl ethyl ketone, mcs
  [ atoms ]
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG321 -0.1700   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3    CG2O5  0.3400   1
       O3    OG2D3 -0.4700   1
       C4   CG2R61  0.1200   1
       C5   CG2R61 -0.1150   1
       H5    HGR61  0.1150   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3    O3
       C3    C4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    C7
       C7    H7
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9    C4
  [ impropers ]
       C3    C4    C2    O3

[ PHEN ]
; C6H6O, phenol, adm jr.
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
       CZ   CG2R61  0.1100   6
       OH    OG311 -0.5300   6
       HH     HGP1  0.4200   6
  [ bonds ]
      CD2    CG
      CE1   CD1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    OH
       OH    HH
      CD1    CG
      CE2   CD2
       CZ   CE1

[ PHEO ]
; C6H5O, phenoxide, adm jr.
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.6000   4
      HE1    HGR61  0.2800   4
      CE2   CG2R61 -0.6000   4
      HE2    HGR61  0.2800   4
       CZ   CG2R61  0.4000   4
       OH    OG312 -0.7600   4
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    OH

[ PHHZ ]
; C6H8N2, Phenylhydrazine (neutral), ed
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
       C6   CG2R61  0.2400   6
       N7    NG3N1 -0.7400   6
      H71     HGP1  0.4800   6
       N8    NG3N1 -0.7400   6
      H81     HGP1  0.3800   6
      H82     HGP1  0.3800   6
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       C6   CE1
       C6   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       C6    N7
       N7   H71
       N7    N8
       N8   H81
       N8   H82

[ PHMK ]
; C8H8O, phenyl methyl ketone, mcs
  [ atoms ]
       C1    CG331 -0.2300   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG2O5  0.3600   1
       O2    OG2D3 -0.4700   1
       C3   CG2R61  0.0700   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1150   1
       H5    HGR61  0.1150   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2    O2
       C2    C3
       C3    C4
       C4    H4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    C7
       C7    H7
       C7    C8
       C8    H8
       C8    C3
  [ impropers ]
       C2    C3    C1    O2

[ PIP ]
; C5H12N, piperidine
  [ atoms ]
       N1    NG3P2 -0.4000   1
      H11     HGP2  0.3200   1
      H12     HGP2  0.3200   1
       C2    CG324  0.2000   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C6    CG324  0.2000   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C3    CG321 -0.1800   2
      H31     HGA2  0.0900   2
      H32     HGA2  0.0900   2
       C4    CG321 -0.1800   3
      H41     HGA2  0.0900   3
      H42     HGA2  0.0900   3
       C5    CG321 -0.1800   4
      H51     HGA2  0.0900   4
      H52     HGA2  0.0900   4
  [ bonds ]
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    N1
       N1   H11
       N1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62

[ PIP1 ]
; C6H14N, N-methyl piperidinium
  [ atoms ]
       C1    CG334  0.1500   1
      H1A     HGA3  0.0900   1
      H1B     HGA3  0.0900   1
      H1C     HGA3  0.0900   1
       N1    NG3P1 -0.4000   1
      HNA     HGP2  0.3200   1
      C12    CG324  0.1500   1
     H12A     HGA2  0.0900   1
     H12B     HGA2  0.0900   1
      C16    CG324  0.1500   1
     H16A     HGA2  0.0900   1
     H16B     HGA2  0.0900   1
      C13    CG321 -0.1800   2
     H13A     HGA2  0.0900   2
     H13B     HGA2  0.0900   2
      C14    CG321 -0.1800   3
     H14A     HGA2  0.0900   3
     H14B     HGA2  0.0900   3
      C15    CG321 -0.1800   4
     H15A     HGA2  0.0900   4
     H15B     HGA2  0.0900   4
  [ bonds ]
       C1   H1A
       C1   H1B
       C1   H1C
       C1    N1
       N1   HNA
       N1   C16
       N1   C12
      C12  H12A
      C12  H12B
      C12   C13
      C13  H13A
      C13  H13B
      C13   C14
      C14  H14A
      C14  H14B
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B

[ PIP2 ]
; C6H14N, N-methyl piperidinium
  [ atoms ]
       C1    CG334  0.1500   1
      H1A     HGA3  0.0900   1
      H1B     HGA3  0.0900   1
      H1C     HGA3  0.0900   1
       N1    NG3P1 -0.4000   1
      HNA     HGP2  0.3200   1
      C12    CG324  0.1500   1
     H12A     HGA2  0.0900   1
     H12B     HGA2  0.0900   1
      C16    CG324  0.1500   1
     H16A     HGA2  0.0900   1
     H16B     HGA2  0.0900   1
      C13    CG321 -0.1800   2
     H13A     HGA2  0.0900   2
     H13B     HGA2  0.0900   2
      C14    CG321 -0.1800   3
     H14A     HGA2  0.0900   3
     H14B     HGA2  0.0900   3
      C15    CG321 -0.1800   4
     H15A     HGA2  0.0900   4
     H15B     HGA2  0.0900   4
  [ bonds ]
       C1   H1A
       C1   H1B
       C1   H1C
       C1    N1
       N1   HNA
       N1   C16
       N1   C12
      C12  H12A
      C12  H12B
      C12   C13
      C13  H13A
      C13  H13B
      C13   C14
      C14  H14A
      C14  H14B
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B

[ PIP3 ]
; C6H14NO, 3-hydroxy-N-methyl piperidinium
  [ atoms ]
       C1    CG334  0.1500   1
      H1A     HGA3  0.0900   1
      H1B     HGA3  0.0900   1
      H1C     HGA3  0.0900   1
       N1    NG3P1 -0.4000   1
      HNA     HGP2  0.3200   1
      C12    CG324  0.1500   1
     H12A     HGA2  0.0900   1
     H12B     HGA2  0.0900   1
      C16    CG324  0.1500   1
     H16A     HGA2  0.0900   1
     H16B     HGA2  0.0900   1
      C13    CG311  0.1400   2
      H13     HGA1  0.0900   2
       O3    OG311 -0.6500   2
      HO3     HGP1  0.4200   2
      C14    CG321 -0.1800   3
     H14A     HGA2  0.0900   3
     H14B     HGA2  0.0900   3
      C15    CG321 -0.1800   4
     H15A     HGA2  0.0900   4
     H15B     HGA2  0.0900   4
  [ bonds ]
       C1   H1A
       C1   H1B
       C1   H1C
       C1    N1
       N1   HNA
       N1   C16
       N1   C12
      C12  H12A
      C12  H12B
      C12   C13
      C13   H13
      C13    O3
       O3   HO3
      C13   C14
      C14  H14A
      C14  H14B
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B

[ PIPA ]
; C8H7N3, pyridyl-pyrazole, xxwy
  [ atoms ]
       C1   CG2R51 -0.3800   1
       H1    HGR51  0.2600   1
       C2   CG2R52 -0.0400   1
       H2    HGR52  0.1800   1
       N1   NG2R50 -0.3800   1
       N2   NG2R51  0.1700   1
       C3   CG2R51 -0.1600   1
       H3    HGR52  0.1600   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61  0.1800   1
       H5    HGR62  0.1100   1
       N3   NG2R60 -0.4500   1
       C6   CG2R64  0.3500   1
       C7   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
  [ bonds ]
       C1    H1
       C1    C2
       C1    C3
       C2    H2
       C2    N1
       N1    N2
       N2    C3
       N2    C6
       C3    H3
       C4    H4
       C4    C5
       C4    C8
       C5    H5
       C5    N3
       N3    C6
       C6    C7
       C7    H6
       C7    C8
       C8    H7

[ PIUB ]
; C11H10N, 4-phenylpyridine, fylin
  [ atoms ]
       C1   CG2R62  0.1500   1
       N2   NG2R61 -0.3500   1
       C3   CG2R62  0.1500   1
       C4   CG2R62 -0.0900   1
       C5   CG2R67  0.0600   1
       C6   CG2R62 -0.0900   1
       C7   CG2R67  0.0000   1
       C8   CG2R61 -0.1150   1
      C12   CG2R61 -0.1150   1
      C11   CG2R61 -0.1150   1
      C10   CG2R61 -0.1150   1
       C9   CG2R61 -0.1150   1
       H2     HGP2  0.4100   1
       H1    HGR63  0.2000   1
       H3    HGR63  0.2000   1
       H4    HGR63  0.1800   1
       H6    HGR63  0.1800   1
       H8    HGR61  0.1150   1
      H12    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H10    HGR61  0.1150   1
       H9    HGR61  0.1150   1
  [ bonds ]
       C1    N2
       C1    C6
       N2    C3
       C3    C4
       C4    C5
       C5    C6
       C5    C7
      C12   C11
      C11   C10
      C10    C9
       C8    C9
       C8    C7
       C7   C12
       N2    H2
       C1    H1
       C3    H3
       C4    H4
       C6    H6
       C8    H8
      C12   H12
      C11   H11
      C10   H10
       C9    H9

[ PIUF ]
; C11H9FN, 4-(2-fluorophenyl)pyridine, fylin
  [ atoms ]
       C1   CG2R62  0.1500   1
       N2   NG2R61 -0.3500   1
       C3   CG2R62  0.1500   1
       C4   CG2R62 -0.0900   1
       C5   CG2R67  0.0600   1
       C6   CG2R62 -0.0900   1
       C7   CG2R67  0.1850   1
       C8   CG2R66  0.1000   1
       C9   CG2R61 -0.1300   1
      C10   CG2R61 -0.1800   1
      C11   CG2R61 -0.1000   1
      C12   CG2R61 -0.1800   1
       H1    HGR63  0.2000   1
       H2     HGP2  0.4100   1
       H3    HGR63  0.2000   1
       H4    HGR63  0.1800   1
       H6    HGR63  0.1800   1
       F8     FGR1 -0.2300   1
       H9    HGR62  0.1900   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
  [ bonds ]
       C1    N2
       C1    C6
       C1    H1
       N2    C3
       N2    H2
       C3    C4
       C3    H3
       C4    C5
       C4    H4
       C5    C6
       C5    C7
       C6    H6
       C7   C12
       C7    C8
       C8    C9
       C8    F8
       C9   C10
       C9    H9
      C10   C11
      C10   H10
      C11   C12
      C11   H11
      C12   H12

[ PIUM ]
; C5H6N, pyridin-1-ium, fylin
  [ atoms ]
       C1   CG2R62  0.1500   1
       C5   CG2R62  0.1500   1
       H1    HGR63  0.2000   1
       H5    HGR63  0.2000   1
       C2   CG2R62 -0.0900   1
       C4   CG2R62 -0.0900   1
       H2    HGR63  0.1800   1
       H4    HGR63  0.1800   1
       C3   CG2R62 -0.1900   1
       H3    HGR63  0.2500   1
       N6   NG2R61 -0.3500   1
       H6     HGP2  0.4100   1
  [ bonds ]
       C1    C2
       C1    N6
       C1    H1
       C2    C3
       C2    H2
       C3    C4
       C3    H3
       C4    C5
       C4    H4
       C5    N6
       C5    H5
       N6    H6

[ PMMU ]
; C8H11N3O1, N1-(3-pyridinyl)-N1,N2-dimethylurea, yxu
  [ atoms ]
       C1   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       C2   CG2R61  0.1800   2
       H2    HGR62  0.1200   2
       N3   NG2R60 -0.6000   2
       C4   CG2R61  0.1800   2
       H4    HGR62  0.1200   2
       C5   CG2R61 -0.1150   3
       H5    HGR61  0.1150   3
       C6   CG2R61  0.0600   4
       N6    NG2S0 -0.3400   4
      C60    CG331 -0.0800   4
      H61     HGA3  0.0900   4
      H62     HGA3  0.0900   4
      H63     HGA3  0.0900   4
       C7    CG2O6  0.5900   4
       O7    OG2D1 -0.5400   4
       N8    NG2S1 -0.4400   4
       H8     HGP1  0.2900   4
       C9    CG331 -0.0800   4
      H91     HGA3  0.0900   4
      H92     HGA3  0.0900   4
      H93     HGA3  0.0900   4
  [ bonds ]
      H62   C60
      H63   C60
       C2    H2
       H5    C5
      C60   H61
      C60    N6
       H8    N8
      H92    C9
       H4    C4
       C5    C4
       C5    C6
       N8    C9
       N8    C7
      H91    C9
       N6    C6
       N6    C7
       C4    N3
       C9   H93
       C6    C1
       C7    O7
       N3    C2
       C1    C2
       C1    H1
  [ impropers ]
       C7    N6    N8    O7

[ PMSM ]
; C7H9NO2S, N-Phenylmethanesulfonamide, xxwy
  [ atoms ]
       C3    CG331 -0.0300   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       S1    SG3O2  0.4200   1
      O11    OG2P1 -0.3600   1
      O12    OG2P1 -0.3600   1
       N2    NG311 -0.4800   1
      H21     HGP1  0.3300   1
       C4   CG2R61  0.2100   1
      C51   CG2R61 -0.1150   1
      H51    HGR61  0.1150   1
      C52   CG2R61 -0.1150   1
      H52    HGR61  0.1150   1
      C61   CG2R61 -0.1150   1
      H61    HGR61  0.1150   1
      C62   CG2R61 -0.1150   1
      H62    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
  [ bonds ]
       C3    S1
       S1    N2
       S1   O11
       S1   O12
       N2   H21
       N2    C4
       C3   H31
       C3   H32
       C3   H33
       C4   C51
       C4   C52
      C51   C61
      C52   C62
       C7   C61
       C7   C62
      C51   H51
      C52   H52
      C61   H61
      C62   H62
       C7    H7

[ PMST ]
; C7H8O3S, phenyl methanesulfonate, xxwy
  [ atoms ]
       S1    SG3O2  0.2400   1
       C2    CG331  0.0500   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
      O11    OG2P1 -0.3200   1
      O12    OG2P1 -0.3200   1
       O3    OG303 -0.2400   1
       CZ   CG2R61  0.3200   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
  [ bonds ]
       S1    C2
       C2   H21
       C2   H22
       C2   H23
       S1   O11
       S1   O12
       S1    O3
       O3    CZ
       CZ   CE1
       CZ   CE2
      CE1   HE1
      CE2   HE2
      CE1   CD1
      CE2   CD2
      CD1   HD1
      CD2   HD2
      CD1    CG
      CD2    CG
       CG    HG

[ PNCP ]
; C7H13N4, 2-propylamino-4-imino-pyrimidine, protonated, yxu
  [ atoms ]
       N1    NG2P1 -0.5900   1
       H1     HGP2  0.3500   1
       C2   CG2R64  0.7700   1
       N2    NG2P1 -0.6000   1
       H2     HGP2  0.4900   1
       N3    NG2P1 -0.8100   1
       H3     HGP2  0.4400   1
       C4   CG2R64  0.5700   1
       N4    NG2D1 -0.6800   1
       H4     HGP1  0.3400   1
       C5   CG2R61 -0.2400   1
       H5    HGR61  0.2100   1
       C6   CG2R61  0.1300   1
       H6    HGR62  0.2000   1
       C7    CG324  0.2400   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
       C8    CG321 -0.1800   2
      H81     HGA2  0.0900   2
      H82     HGA2  0.0900   2
       C9    CG331 -0.2700   3
      H91     HGA3  0.0900   3
      H92     HGA3  0.0900   3
      H93     HGA3  0.0900   3
  [ bonds ]
       N1    C2
       C2    N2
       C2    N3
       N1    H1
       N1    C6
       C9   H91
       C9   H92
       C9   H93
       N2    H2
       N2    C7
       N3    H3
       N3    C4
       C4    N4
       C4    C5
       N4    H4
       C5    H5
       C5    C6
       C6    H6
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
  [ impropers ]
       C2    N1    N2    N3
       C4    C5    N4    N3

[ PNH2 ]
; C5H11N2O, prolineamide (aka TP2, PAMD), R. Dunbrack
  [ atoms ]
        N    NG3P2 -0.2200   0
      HN1     HGP2  0.3400   0
      HN2     HGP2  0.3400   0
       CD   CG3C54 -0.3500   0
       CB   CG3C52 -0.1200   0
       CG   CG3C52 -0.1200   0
       CA   CG3C53  0.1200   0
        C    CG2O1  0.5100   0
        O    OG2D1 -0.5100   0
       HA     HGA1  0.0900   0
      HB1     HGA2  0.0900   0
      HB2     HGA2  0.0900   0
      HG1     HGA2  0.0900   0
      HG2     HGA2  0.0900   0
      HD1     HGA2  0.2800   0
      HD2     HGA2  0.2800   0
       NT    NG2S2 -0.6200   0
      HT1     HGP1  0.3100   0
      HT2     HGP1  0.3100   0
  [ bonds ]
      HN1     N
      HN2     N
        N    CA
       CA    CB
       CB    CG
       CG    CD
       CD     N
       HA    CA
      HG1    CG
      HG2    CG
      HD1    CD
      HD2    CD
      HB1    CB
      HB2    CB
        C    CA
        C    NT
       NT   HT1
       NT   HT2
        C     O
  [ impropers ]
        C    CA    NT     O

[ PNPA ]
; C10H15N2, 1-(3-pyrrolyl)-N-(3-cyclopentenyl) methylammonium, yxu
  [ atoms ]
       N9   NG2R51 -0.3800   1
       H9     HGP1  0.3900   1
       C8   CG2R51 -0.0400   1
       H8    HGR52  0.1600   1
       C7   CG2R51 -0.1100   1
       C5   CG2R51 -0.2500   1
       H5    HGR51  0.1300   1
       C4   CG2R51 -0.0400   1
       H4    HGR52  0.1400   1
      C10    CG324  0.1400   2
     H101     HGA2  0.0900   2
     H102     HGA2  0.0900   2
      N11    NG3P2 -0.3100   2
     H111     HGP2  0.2800   2
     H112     HGP2  0.2800   2
      C12   CG3C53  0.3400   2
      H12     HGA1  0.0900   2
      C13   CG3C52 -0.1800   3
     H131     HGA2  0.0900   3
     H132     HGA2  0.0900   3
      C14   CG3C52 -0.1800   4
     H141     HGA2  0.0900   4
     H142     HGA2  0.0900   4
      C15   CG2R51 -0.2700   5
      H15    HGR51  0.2900   5
      C16   CG2R51 -0.2100   5
      H16    HGR51  0.1900   5
  [ bonds ]
      H12   C12
     H132   C13
       C8    H8
      C15   H15
     H112   N11
     H111   N11
      C12   N11
      C12   C13
      C12   C16
      N11   C10
      C13  H131
      C13   C14
     H141   C14
       H5    C5
       H4    C4
       C5    C4
       C5    C7
       C4    N9
      C14  H142
      C14   C15
       C7   C10
       C7    C8
      C16   H16
      C16   C15
       N9    C8
       N9    H9
      C10  H101
      C10  H102

[ PNPO ]
; C6H5NO3, p-nitrophenol, kevo for gsk/ibm
  [ atoms ]
       C1   CG2R61 -0.1800   1
       H1    HGR61  0.1600   1
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61  0.1100   1
       O3    OG311 -0.5300   1
       H3     HGP1  0.4200   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1800   1
       H5    HGR61  0.1600   1
       C6   CG2R61  0.3200   1
       N6    NG2O1  0.4000   1
      O6A    OG2N1 -0.3400   1
      O6B    OG2N1 -0.3400   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    C3
       C3    O3
       O3    H3
       C3    C4
       C4    H4
       C4    C5
       C5    H5
       C5    C6
       C6    C1
       C6    N6
       N6   O6A
       N6   O6B

[ PNTM ]
; C19H26N4O2, 1,5-bis(p-Amidinophenoxy)pentane, Pentamidine, sz & pram
  [ atoms ]
       C1    CG321 -0.1800   1
       H2     HGA2  0.0900   1
       H3     HGA2  0.0900   1
       C4    CG321 -0.1800   1
       H5     HGA2  0.0900   1
       H6     HGA2  0.0900   1
       C7    CG321 -0.1800   1
       H8     HGA2  0.0900   1
       H9     HGA2  0.0900   1
      C10    CG321 -0.0100   2
      H11     HGA2  0.0900   2
      H12     HGA2  0.0900   2
      O13    OG301 -0.3900   2
      C14   CG2R61  0.2200   2
      C15   CG2R61 -0.1150   3
      H16    HGR61  0.1150   3
      C17   CG2R61 -0.1150   3
      H18    HGR61  0.1150   3
      C19   CG2R61 -0.1150   3
      H20    HGR61  0.1150   3
      C21   CG2R61 -0.1150   3
      H22    HGR61  0.1150   3
      C23   CG2R61  0.1900   4
      C24    CG2N2  0.7300   4
      N25    NG2P1 -0.6000   4
      H26     HGP2  0.3200   4
      H27     HGP2  0.3200   4
      N28    NG2P1 -0.6000   4
      H29     HGP2  0.3200   4
      H30     HGP2  0.3200   4
      C31    CG321 -0.0100   5
      H32     HGA2  0.0900   5
      H33     HGA2  0.0900   5
      O34    OG301 -0.3900   5
      C35   CG2R61  0.2200   5
      C36   CG2R61 -0.1150   6
      H37    HGR61  0.1150   6
      C38   CG2R61 -0.1150   6
      H39    HGR61  0.1150   6
      C40   CG2R61 -0.1150   6
      H41    HGR61  0.1150   6
      C42   CG2R61 -0.1150   6
      H43    HGR61  0.1150   6
      C44   CG2R61  0.1900   7
      C45    CG2N2  0.7300   7
      N46    NG2P1 -0.6000   7
      H47     HGP2  0.3200   7
      H48     HGP2  0.3200   7
      N49    NG2P1 -0.6000   7
      H50     HGP2  0.3200   7
      H51     HGP2  0.3200   7
  [ bonds ]
       C1    H2
       C1    H3
       C1    C4
       C4    H5
       C4    H6
       C1    C7
       C7    H8
       C7    H9
       C4   C10
      C10   H11
      C10   H12
      C10   O13
      O13   C14
      C14   C15
      C15   H16
      C15   C17
      C17   H18
      C14   C19
      C19   H20
      C19   C21
      C21   H22
      C17   C23
      C21   C23
      C23   C24
      C24   N25
      C24   N28
      N25   H26
      N25   H27
      N28   H29
      N28   H30
       C7   C31
      C31   H32
      C31   H33
      C31   O34
      O34   C35
      C35   C36
      C36   H37
      C36   C38
      C38   H39
      C35   C40
      C40   H41
      C40   C42
      C42   H43
      C38   C44
      C42   C44
      C44   C45
      C45   N46
      C45   N49
      N46   H47
      N46   H48
      N49   H50
      N49   H51
  [ impropers ]
      C24   N28   N25   C23
      C45   N49   N46   C44

[ PNTY ]
; C5H8, 1-pentyne pchat
  [ atoms ]
       C1    CG1T2 -0.4100   1
       H1   HGPAM1  0.2900   1
       C2    CG1T1 -0.0100   1
       C3    CG321 -0.0500   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG321 -0.1800   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5    CG331 -0.2700   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C5   H53

[ PONM ]
; C6H12N1O1, 3-methylamino epoxypentene, yxu
  [ atoms ]
       C1   CG3C53  0.3400   1
       H1     HGA1  0.0900   1
       N6    NG3P2 -0.3600   1
      H61     HGP2  0.2900   1
      H62     HGP2  0.2900   1
       C7    CG334  0.0800   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C2   CG3C52 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3   CG3C52 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4   CG3RC1  0.1500   4
       H4     HGA1  0.0900   4
       O4   OG3C31 -0.2500   4
       C5   CG3RC1 -0.0800   4
       H5     HGA1  0.0900   4
  [ bonds ]
      H21    C2
      H32    C3
      H31    C3
       C3    C2
       C3    C4
      H61    N6
       C2   H22
       C2    C1
       N6   H62
       N6    C1
       N6    C7
       C1    H1
       C1    C5
      H71    C7
       C4    H4
       C4    O4
       C4    C5
       C7   H72
       C7   H73
       O4    C5
       C5    H5

[ PPH1 ]
; C6H6O4P, phenol phosphate residue
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.2100   4
      HE1    HGR61  0.2100   4
      CE2   CG2R61 -0.2100   5
      HE2    HGR61  0.2100   5
       CZ   CG2R61 -0.1600   6
       OH    OG303 -0.3600   6
       P1      PG1  1.4000   6
       O2    OG311 -0.7500   6
       H2     HGP1  0.3900   6
       O3    OG2P1 -0.7600   6
       O4    OG2P1 -0.7600   6
  [ bonds ]
       CG   CD1
       CG   CD2
      CD1   CE1
      CD2   CE2
      CE1    CZ
      CE2    CZ
       CZ    OH
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       P1    OH
       P1    O2
       P1    O3
       P1    O4
       O2    H2

[ PPOX ]
; C7H11N1O2, 1-(3-pyrrolyl)prop-2-yl hydrogen peroxide, yxu
  [ atoms ]
       C1   CG2R51 -0.3000   1
       H1    HGR51  0.1300   1
       C2   CG2R51 -0.0400   1
       H2    HGR52  0.1400   1
       N3   NG2R51 -0.3800   1
       H3     HGP1  0.3900   1
       C4   CG2R51 -0.0800   1
       H4    HGR52  0.1600   1
       C5   CG2R51 -0.0200   1
       C6    CG321 -0.1800   2
      H61     HGA2  0.0900   2
      H62     HGA2  0.0900   2
       C7    CG311  0.1700   3
       H7     HGA1  0.0900   3
       O8    OG301 -0.2500   3
       O9    OG311 -0.4300   3
       H9     HGP1  0.4200   3
       C8    CG331 -0.2700   4
      H81     HGA3  0.0900   4
      H82     HGA3  0.0900   4
      H83     HGA3  0.0900   4
  [ bonds ]
      H61    C6
      H62    C6
       H4    C4
       C6    C5
       C6    C7
       C4    C5
       C4    N3
      H81    C8
       C5    C1
       N3    H3
       N3    C2
       C1    C2
       C1    H1
       C2    H2
      H83    C8
       C8    C7
       C8   H82
       C7    O8
       C7    H7
       O8    O9
       O9    H9

[ PRAM ]
; C3H7NO, propionamide, adm jr.
  [ atoms ]
       CC    CG321 -0.1800   1
        C    CG2O1  0.5500   1
        N    NG2S2 -0.6200   1
       HC     HGP1  0.3200   1
       HT     HGP1  0.3000   1
        O    OG2D1 -0.5500   1
      HC1     HGA2  0.0900   1
      HC2     HGA2  0.0900   1
       C1    CG331 -0.2700   2
      H11     HGA3  0.0900   2
      H12     HGA3  0.0900   2
      H13     HGA3  0.0900   2
  [ bonds ]
        C     N
        N    HC
        N    HT
        C     O
        C    CC
       CC   HC1
       CC   HC2
       CC    C1
       C1   H11
       C1   H12
       C1   H13
  [ impropers ]
        C    CC     N     O

[ PRF ]
; C7H10N5O1, (2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylazanium ; ashal
  [ atoms ]
       N1   NG2R61 -0.3300   1
       C2   CG2R64  0.7500   1
       N3   NG2R62 -0.7300   1
       C4   CG2RC0  0.0600   1
       C5   CG2RC0 -0.0200   1
       C6   CG2R63  0.3800   1
       O6    OG2D4 -0.4900   1
       C7   CG2R51  0.0600   1
      C10    CG324  0.2700   1
      N11    NG3P3 -0.4900   1
       C8   CG2R51 -0.0800   1
       N9   NG2R51 -0.3000   1
       N2    NG2S3 -0.6700   1
       H1     HGP1  0.2600   1
       H2     HGA2  0.0900   1
       H3     HGA2  0.0900   1
       H4     HGP2  0.3100   1
       H5     HGP2  0.3100   1
       H6     HGP2  0.3100   1
       H7    HGR52  0.2000   1
       H8     HGP1  0.3600   1
       H9     HGP4  0.3300   1
      H10     HGP4  0.3300   1
  [ bonds ]
       N1    H1
       N1    C6
       N1    C2
       C2    N2
       C2    N3
       N3    C4
       C4    C5
       C4    N9
       C5    C6
       C5    C7
       C6    O6
       C7   C10
       C7    C8
      C10    H3
      C10   N11
      C10    H2
      N11    H5
      N11    H6
      N11    H4
       C8    N9
       C8    H7
       N9    H8
       N2    H9
       N2   H10
  [ impropers ]
       C2    N1    N3    N2
       C6    C5    N1    O6
       N2   H10    H9    C2

[ PRLD ]
; C4H9N, pyrrolidine, kevo
  [ atoms ]
       N1   NG3C51 -0.8600   1
       H1     HGP1  0.3600   1
       C2   CG3C52  0.1000   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3   CG3C52 -0.2100   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4   CG3C52 -0.2100   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C52  0.1000   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    N1
       N1    H1
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52

[ PRLP ]
; C4H10N, pyrrolidine protonated, kevo
  [ atoms ]
       N1    NG3P2 -0.2200   1
      H11     HGP2  0.3400   1
      H12     HGP2  0.3400   1
       C2   CG3C54 -0.3500   1
      H21     HGA2  0.2800   1
      H22     HGA2  0.2800   1
       C3   CG3C52 -0.1200   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4   CG3C52 -0.1200   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C54 -0.3500   1
      H51     HGA2  0.2800   1
      H52     HGA2  0.2800   1
  [ bonds ]
       N1   H11
       N1   H12
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    N1

[ PRNC ]
; C7H12N4, 2-propylamino-4-imino-pyrimidine, yxu
  [ atoms ]
       N1   NG2R61 -0.6500   1
       H1     HGP1  0.3100   1
       C2   CG2R64  0.8300   1
       N2    NG311 -0.5800   1
       H2   HGPAM1  0.3800   1
       N3   NG2R62 -0.7200   1
       C4   CG2R64  0.6000   1
       N4    NG2D1 -0.9400   1
       H4     HGP1  0.3200   1
       C5   CG2R61 -0.2300   1
       H5    HGR61  0.1700   1
       C6   CG2R61  0.0800   1
       H6    HGR62  0.1700   1
       C7    CG321  0.0800   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
       C8    CG321 -0.1800   2
      H81     HGA2  0.0900   2
      H82     HGA2  0.0900   2
       C9    CG331 -0.2700   3
      H91     HGA3  0.0900   3
      H92     HGA3  0.0900   3
      H93     HGA3  0.0900   3
  [ bonds ]
       N1    C2
       N1    C6
       C9   H93
       N1    H1
       C2    N2
       C2    N3
       N2    H2
       N2    C7
       N3    C4
       C4    N4
       C4    C5
       N4    H4
       C5    H5
       C5    C6
       C6    H6
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
  [ impropers ]
       C2    N1    N3    N2
       C4    C5    N4    N3

[ PRO2 ]
; C3H8O, 2-propanol, adm jr.
  [ atoms ]
       C2    CG311  0.1400   1
       O2    OG311 -0.6500   1
      HO2     HGP1  0.4200   1
      H21     HGA1  0.0900   1
       C1    CG331 -0.2700   2
      H11     HGA3  0.0900   2
      H12     HGA3  0.0900   2
      H13     HGA3  0.0900   2
       C3    CG331 -0.2700   3
      H31     HGA3  0.0900   3
      H32     HGA3  0.0900   3
      H33     HGA3  0.0900   3
  [ bonds ]
       C1    C2
       C2    C3
       C2    O2
       C2   H21
       O2   HO2
       C1   H11
       C1   H12
       C1   H13
       C3   H31
       C3   H32
       C3   H33

[ PROA ]
; C3H5O2, propionic acid
  [ atoms ]
       C2    CG321 -0.2800   1
       C1    CG2O3  0.6200   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       O1    OG2D2 -0.7600   1
       O2    OG2D2 -0.7600   1
       C3    CG331 -0.2700   2
      H31     HGA3  0.0900   2
      H32     HGA3  0.0900   2
      H33     HGA3  0.0900   2
  [ bonds ]
       C1    C2
       C2    C3
       C1    O1
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C3   H33
       C1    O2
  [ impropers ]
       C1    O2    O1    C2

[ PROH ]
; C3H8O, n-propanol, kevo for gsk/ibm
  [ atoms ]
       O1    OG311 -0.6500   1
      HO1     HGP1  0.4200   1
       C1    CG321  0.0500   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG321 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3    CG331 -0.2700   2
      H31     HGA3  0.0900   2
      H32     HGA3  0.0900   2
      H33     HGA3  0.0900   2
  [ bonds ]
       O1   HO1
       O1    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3   H33

[ PRPA ]
; C3H8, propane, adm jr.
  [ atoms ]
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C1    CG331 -0.2700   1
       C2    CG321 -0.1800   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
       C3    CG331 -0.2700   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3   H33

[ PRPE ]
; C3H6, propene, yin/adm jr.
  [ atoms ]
       C1    CG2D2 -0.4200   1
      H11     HGA5  0.2100   1
      H12     HGA5  0.2100   1
       C2    CG2D1 -0.1500   2
      H21     HGA4  0.1500   2
       C3    CG331 -0.2700   3
      H31     HGA3  0.0900   3
      H32     HGA3  0.0900   3
      H33     HGA3  0.0900   3
  [ bonds ]
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2    C3
       C3   H31
       C3   H32
       C3   H33

[ PRPY ]
; C3H4, propyne, xxwy, mnoon, rima & kevo
  [ atoms ]
       C1    CG331 -0.1400   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG1T1 -0.0100   1
       C3    CG1T2 -0.4100   1
      H31   HGPAM1  0.2900   1
  [ bonds ]
       C1    C2
       C2    C3
       C3   H31
       C1   H11
       C1   H12
       C1   H13

[ PRSH ]
; C3H8S, n-thiopropanol, kevo for gsk/ibm
  [ atoms ]
       S1    SG311 -0.2300   1
      HS1     HGP3  0.1600   1
       C1    CG321 -0.1100   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG321 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3    CG331 -0.2700   2
      H31     HGA3  0.0900   2
      H32     HGA3  0.0900   2
      H33     HGA3  0.0900   2
  [ bonds ]
       S1   HS1
       S1    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3   H33

[ PRZP ]
; C3H9N2, Pyrazolidine protonated, kevo
  [ atoms ]
       N1   NG3C51 -0.4700   1
       H1     HGP1  0.3500   1
       N2    NG3P2 -0.1800   1
      H21     HGP2  0.3700   1
      H22     HGP2  0.3700   1
       C3   CG3C54 -0.3000   1
      H31     HGA2  0.2800   1
      H32     HGA2  0.2800   1
       C4   CG3C52 -0.1800   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5   CG3C52  0.1200   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       N1    H1
       N2   H21
       N2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       N1    N2
       N2    C3
       C4    C5
       C5    N1
       C3    C4

[ PSCU ]
; C9H12, pseudocumene (1,2,4-trimethylbenzene), kevo for gsk/ibm
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61  0.0000   1
       CZ   CG2R61  0.0000   1
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       C3    CG331 -0.2700   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    C3
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2    C2
       CZ    C1
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33

[ PSMT ]
; C6H7NO3S, phenyl sulfamate, xxwy
  [ atoms ]
       S1    SG3O2  0.2200   1
       N2    NG321 -0.4600   1
      H21     HGP1  0.3500   1
      H22     HGP1  0.3500   1
      O11    OG2P1 -0.2800   1
      O12    OG2P1 -0.2800   1
       O3    OG303 -0.2400   1
       CZ   CG2R61  0.3400   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
  [ bonds ]
       S1    N2
       N2   H21
       N2   H22
       S1   O11
       S1   O12
       S1    O3
       O3    CZ
       CZ   CE1
       CZ   CE2
      CE1   HE1
      CE2   HE2
      CE1   CD1
      CE2   CD2
      CD1   HD1
      CD2   HD2
      CD1    CG
      CD2    CG
       CG    HG

[ PSNA ]
; C3H7O3S, propyl sulfonate, xhe
  [ atoms ]
        S    SG3O1  0.7300   1
       O1    OG2P1 -0.5500   1
       O2    OG2P1 -0.5500   1
       O3    OG2P1 -0.5500   1
       C1    CG321 -0.2600   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG321 -0.1800   2
      H21     HGA2  0.0900   2
      H22     HGA2  0.0900   2
       C3    CG331 -0.2700   3
      H31     HGA3  0.0900   3
      H32     HGA3  0.0900   3
      H33     HGA3  0.0900   3
  [ bonds ]
        S    O1
        S    O2
        S    O3
        S    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3   H33

[ PTID ]
; C6H4N4, pteridine, erh
  [ atoms ]
       N1   NG2R62 -0.7100   1
       C2   CG2R64  0.5000   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.7000   1
       C4   CG2R61  0.1100   1
       H4    HGR62  0.1800   1
       C5   CG2R61  0.4500   1
       N6   NG2R60 -0.6400   1
       C7   CG2R61  0.1850   1
       H7    HGR62  0.1050   1
       C8   CG2R61  0.3200   1
       H8    HGR62  0.0900   1
       N9   NG2R62 -0.6500   1
      C10   CG2R64  0.6200   1
  [ bonds ]
       N1    C2
       C2    N3
       N3    C4
       C4    C5
       C5    N6
       N6    C7
       C7    C8
       C8    N9
       N9   C10
       C5   C10
       N1   C10
       C2    H2
       C4    H4
       C7    H7
       C8    H8

[ PUR7 ]
; C5H4N4, purine (N7H-tautomer), kevo
  [ atoms ]
       C5   CG2RC0  0.2300   1
       N7   NG2R51 -0.2200   1
       H7     HGP1  0.2600   1
       C8   CG2R53  0.3200   1
       H8    HGR52  0.1200   1
       N9   NG2R50 -0.5700   1
       N1   NG2R62 -0.7800   1
       C2   CG2R64  0.4800   1
       H2    HGR62  0.1300   1
       N3   NG2R62 -0.5800   1
       C4   CG2RC0  0.2100   1
       C6   CG2R61  0.3100   1
       H6    HGR62  0.0900   1
  [ bonds ]
       N1    C2
       C2    N3
       N3    C4
       C4    C5
       C5    C6
       C6    N1
       C5    N7
       N7    C8
       C8    N9
       N9    C4
       C2    H2
       C6    H6
       C8    H8
       N7    H7

[ PUR9 ]
; C5H4N4, purine (N9H-tautomer), kevo
  [ atoms ]
       C5   CG2RC0  0.3000   1
       N7   NG2R50 -0.7300   1
       C8   CG2R53  0.3700   1
       H8    HGR52  0.0900   1
       N9   NG2R51 -0.1900   1
       H9     HGP1  0.2900   1
       N1   NG2R62 -0.7300   1
       C2   CG2R64  0.5000   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.7700   1
       C4   CG2RC0  0.4400   1
       C6   CG2R61  0.0900   1
       H6    HGR62  0.2000   1
  [ bonds ]
       N1    C2
       C2    N3
       N3    C4
       C4    C5
       C5    C6
       C6    N1
       C5    N7
       N7    C8
       C8    N9
       N9    C4
       C2    H2
       C6    H6
       C8    H8
       N9    H9

[ PXYL ]
; C8H10, p-xylene, kevo for gsk/ibm
  [ atoms ]
       CG   CG2R61  0.0000   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.0000   1
       C1    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    C2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    C1
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23

[ PY01 ]
; C5H6O, 4H-Pyran, maybridge list, adm
  [ atoms ]
       O1   OG3R60 -0.3200   1
       C2   CG2D1O -0.0400   1
      H21     HGA4  0.2000   1
       C3    CG2D1 -0.1500   1
      H31     HGA4  0.1500   1
       C4    CG321 -0.1800   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5    CG2D1 -0.1500   1
      H51     HGA4  0.1500   1
       C6   CG2D1O -0.0400   1
      H61     HGA4  0.2000   1
  [ bonds ]
       O1    C2
       C2   H21
       C2    C3
       C3   H31
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5    C6
       C6   H61
       C6    O1

[ PY02 ]
; C5H6O, 2H-Pyran, maybridge list, adm
  [ atoms ]
       O1   OG3R60 -0.3700   1
       C2    CG321  0.0000   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3   CG2DC2 -0.1500   1
      H31     HGA4  0.1500   1
       C4   CG2DC2 -0.1500   1
      H41     HGA4  0.1500   1
       C5   CG2DC1 -0.1500   1
      H51     HGA4  0.1500   1
       C6   CG2D1O  0.0000   1
      H61     HGA4  0.1900   1
  [ bonds ]
       O1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3    C4
       C4   H41
       C4    C5
       C5   H51
       C5    C6
       C6   H61
       C6    O1

[ PYMU ]
; C6H8N4O1, N1-(4-pyrimidinyl)-N2-methylurea, yxu
  [ atoms ]
       N1   NG2R62 -0.7100   1
       C2   CG2R64  0.4900   1
       H2    HGR62  0.1200   1
       N3   NG2R62 -0.6900   1
       C4   CG2R61  0.1700   1
       H4    HGR62  0.1700   1
       C5   CG2R61 -0.1000   1
       H5    HGR61  0.1200   1
       C6   CG2R64  0.5100   1
       N6    NG2S1 -0.4700   1
       H6     HGP1  0.3000   1
       C7    CG2O6  0.6000   1
       O7    OG2D1 -0.5000   1
       N8    NG2S1 -0.4800   1
       H8     HGP1  0.2900   1
       C9    CG331 -0.0900   1
      H91     HGA3  0.0900   1
      H92     HGA3  0.0900   1
      H93     HGA3  0.0900   1
  [ bonds ]
      H92    C9
       H2    C2
       C4    H4
       N1    C2
       N1    C6
       H8    N8
       C2    N3
       C9   H91
       C9    N8
       C9   H93
       N8    C7
       N6    C7
       N6    C6
       N6    H6
       C7    O7
       C6    C5
       N3    C4
       C5    C4
       C5    H5
  [ impropers ]
       C7    N8    N6    O7

[ PYO2B ]
; C11H9NO, 4-phenyl-1,2-dihydropyridin-2-one, fylin
  [ atoms ]
       C1   CG2R63  0.1600   1
       C2   CG2R62 -0.2600   1
       C3   CG2R67  0.0000   1
       C4   CG2R62 -0.2200   1
       C5   CG2R62  0.1500   1
       N6   NG2R61 -0.1300   1
       C9   CG2R61 -0.1150   1
      C10   CG2R61 -0.1150   1
      C11   CG2R61 -0.1150   1
      C12   CG2R61 -0.1150   1
      C13   CG2R61 -0.1150   1
       C8   CG2R67  0.0000   1
       O7    OG2D4 -0.4800   1
       H2    HGR62  0.2200   1
       H4    HGR62  0.1500   1
       H5    HGR62  0.1300   1
       H6     HGP1  0.2800   1
       H9    HGR61  0.1150   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
      H13    HGR61  0.1150   1
  [ bonds ]
       C1    C2
       C1    N6
       C2    C3
       C3    C4
       C4    C5
       C5    N6
       C9   C10
       C9    C8
      C10   C11
      C11   C12
      C12   C13
      C13    C8
       C3    C8
       C1    O7
       C2    H2
       C4    H4
       C5    H5
       N6    H6
       C9    H9
      C10   H10
      C11   H11
      C12   H12
      C13   H13
  [ impropers ]
       C1    C2    N6    O7

[ PYO2F ]
; C11H8FNO, 4-(2-fluorophenyl)-1,2-dihydropyridin-2-one, fylin
  [ atoms ]
       C1   CG2R63  0.1600   1
       C2   CG2R62 -0.2600   1
       C3   CG2R67  0.0000   1
       C4   CG2R62 -0.2200   1
       C5   CG2R62  0.1500   1
       N6   NG2R61 -0.1300   1
       O7    OG2D4 -0.4800   1
       C8   CG2R67  0.1850   1
       C9   CG2R66  0.1000   1
      C10   CG2R61 -0.1300   1
      C11   CG2R61 -0.1800   1
      C12   CG2R61 -0.1000   1
      C13   CG2R61 -0.1800   1
       H2    HGR62  0.2200   1
       H4    HGR62  0.1500   1
       H5    HGR62  0.1300   1
       H6     HGP1  0.2800   1
       F9     FGR1 -0.2300   1
      H10    HGR62  0.1900   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
      H13    HGR61  0.1150   1
  [ bonds ]
       C1    C2
       C1    N6
       C1    O7
       C2    C3
       C2    H2
       C3    C4
       C3    C8
       C4    C5
       C4    H4
       C5    N6
       C5    H5
       N6    H6
       C8    C9
       C8   C13
       C9   C10
       C9    F9
      C10   C11
      C10   H10
      C11   C12
      C11   H11
      C12   C13
      C12   H12
      C13   H13
  [ impropers ]
       C1    C2    N6    O7

[ PYO3B ]
; C11H9NO, 5-phenyl-1,2-dihydropyridin-2-one, fylin
  [ atoms ]
       N1   NG2R61 -0.1300   1
       C2   CG2R62  0.1500   1
       C3   CG2R67 -0.0700   1
       C4   CG2R62 -0.2200   1
       C5   CG2R62 -0.2600   1
       C6   CG2R63  0.1600   1
       C9   CG2R61 -0.1150   1
      C10   CG2R61 -0.1150   1
      C11   CG2R61 -0.1150   1
      C12   CG2R61 -0.1150   1
      C13   CG2R61 -0.1150   1
       C8   CG2R67  0.0000   1
       H2    HGR62  0.1300   1
       H4    HGR62  0.2200   1
       H5    HGR62  0.2200   1
       O7    OG2D4 -0.4800   1
       H9    HGR61  0.1150   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
      H13    HGR61  0.1150   1
       H1     HGP1  0.2800   1
  [ bonds ]
       N1    C2
       N1    C6
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C9   C10
       C9    C8
      C10   C11
      C11   C12
      C12   C13
      C13    C8
       C3    C8
       C2    H2
       C4    H4
       C5    H5
       C6    O7
       C9    H9
      C10   H10
      C11   H11
      C12   H12
      C13   H13
       N1    H1
  [ impropers ]
       C6    C5    N1    O7

[ PYO3F ]
; C11H8FNO, 5-(2-fluorophenyl)-1,2-dihydropyridin-2-one, fylin
  [ atoms ]
       N1   NG2R61 -0.1300   1
       C2   CG2R62  0.1500   1
       C3   CG2R67 -0.0700   1
       C4   CG2R62 -0.2200   1
       C5   CG2R62 -0.2600   1
       C6   CG2R63  0.1600   1
       O7    OG2D4 -0.4800   1
       C8   CG2R67  0.1850   1
       C9   CG2R66  0.1000   1
      C10   CG2R61 -0.1300   1
      C11   CG2R61 -0.1800   1
      C12   CG2R61 -0.1000   1
      C13   CG2R61 -0.1800   1
       H1     HGP1  0.2800   1
       H2    HGR62  0.1300   1
       H4    HGR62  0.2200   1
       H5    HGR62  0.2200   1
       F9     FGR1 -0.2300   1
      H10    HGR62  0.1900   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
      H13    HGR61  0.1150   1
  [ bonds ]
       N1    C2
       N1    C6
       N1    H1
       C2    C3
       C2    H2
       C3    C4
       C3    C8
       C4    C5
       C4    H4
       C5    C6
       C5    H5
       C6    O7
       C8   C13
       C8    C9
       C9   C10
       C9    F9
      C10   C11
      C10   H10
      C11   C12
      C11   H11
      C12   C13
      C12   H12
      C13   H13
  [ impropers ]
       C6    C5    N1    O7

[ PYR1 ]
; C5H5N, pyridine, yin
  [ atoms ]
       N1   NG2R60 -0.6000   1
       C2   CG2R61  0.1800   1
       C3   CG2R61 -0.1150   1
       C4   CG2R61 -0.1150   1
       C5   CG2R61 -0.1150   1
       C6   CG2R61  0.1800   1
       H2    HGR62  0.1200   1
       H3    HGR61  0.1150   1
       H4    HGR61  0.1150   1
       H5    HGR61  0.1150   1
       H6    HGR62  0.1200   1
  [ bonds ]
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    N1
       C2    H2
       C3    H3
       C4    H4
       C5    H5
       C6    H6

[ PYRD ]
; C4H4N2, pyridazine
  [ atoms ]
       N1   NG2R62 -0.4400   1
       N2   NG2R62 -0.4400   1
       C3   CG2R61  0.3100   1
       H3    HGR62  0.1100   1
       C4   CG2R61 -0.1600   1
       H4    HGR61  0.1800   1
       C5   CG2R61 -0.1600   1
       H5    HGR61  0.1800   1
       C6   CG2R61  0.3100   1
       H6    HGR62  0.1100   1
  [ bonds ]
       N1    N2
       N2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    N1
       C3    H3
       C4    H4
       C5    H5
       C6    H6

[ PYRF ]
; C10H8FN2, 5-(2-fluorophenyl)pyrimidin-2-yl, fylin
  [ atoms ]
       N1   NG2R62 -0.4900   1
       C2   CG2R62  0.3800   1
       N3   NG2R61 -0.5300   1
       C4   CG2R62  0.2400   1
       C5   CG2R67  0.1900   1
       C6   CG2R62  0.1100   1
       C7   CG2R67  0.1850   1
       C8   CG2R66  0.1000   1
       C9   CG2R61 -0.1300   1
      C10   CG2R61 -0.1800   1
      C11   CG2R61 -0.1000   1
      C12   CG2R61 -0.1800   1
       H2    HGR63  0.2300   1
       H3     HGP2  0.4600   1
       H4    HGR63  0.1900   1
       H6    HGR63  0.2200   1
       F8     FGR1 -0.2300   1
       H9    HGR62  0.1900   1
      H10    HGR61  0.1150   1
      H11    HGR61  0.1150   1
      H12    HGR61  0.1150   1
  [ bonds ]
       N1    C2
       N1    C6
       C2    N3
       C2    H2
       N3    C4
       N3    H3
       C4    C5
       C4    H4
       C5    C6
       C5    C7
       C6    H6
       C7    C8
       C7   C12
       C8    C9
       C8    F8
       C9   C10
       C9    H9
      C10   C11
      C10   H10
      C11   C12
      C11   H11
      C12   H12

[ PYRH ]
; C4H5N2, pyrimidin-1-ium, fylin
  [ atoms ]
       N1   NG2R62 -0.4900   1
       C2   CG2R62  0.3800   1
       N3   NG2R61 -0.5300   1
       C4   CG2R62  0.2400   1
       C5   CG2R62  0.0800   1
       C6   CG2R62  0.1100   1
       H3     HGP2  0.4600   1
       H2    HGR63  0.2300   1
       H4    HGR63  0.1900   1
       H6    HGR63  0.2200   1
       H5    HGR63  0.1100   1
  [ bonds ]
       N1    C2
       N1    C6
       C2    N3
       N3    C4
       C4    C5
       C5    C6
       N3    H3
       C2    H2
       C4    H4
       C6    H6
       C5    H5

[ PYRL ]
; C4H5N, pyrrole
  [ atoms ]
       C1   CG2R51 -0.0400   1
       H1    HGR52  0.1400   1
       C2   CG2R51 -0.2500   1
       H2    HGR51  0.1500   1
       C3   CG2R51 -0.2500   1
       H3    HGR51  0.1500   1
       C4   CG2R51 -0.0400   1
       H4    HGR52  0.1400   1
       N5   NG2R51 -0.3500   1
       H5     HGP1  0.3500   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    N5
       N5    H5
       N5    C1

[ PYRM ]
; C4H4N2, pyrimidine
  [ atoms ]
       N1   NG2R62 -0.7300   1
       C2   CG2R64  0.5000   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.7300   1
       C4   CG2R61  0.2900   1
       H4    HGR62  0.1200   1
       C5   CG2R61 -0.1150   1
       H5    HGR61  0.1150   1
       C6   CG2R61  0.2900   1
       H6    HGR62  0.1200   1
  [ bonds ]
       N1    C2
       C2    N3
       N3    C4
       C4    C5
       C5    C6
       C6    N1
       C2    H2
       C4    H4
       C5    H5
       C6    H6

[ PYRZ ]
; C3H4N2, pyrazole
  [ atoms ]
       C1   CG2R51 -0.0300   1
       H1    HGR52  0.1500   1
       C2   CG2R51 -0.2400   1
       H2    HGR51  0.1400   1
       C3   CG2R52  0.1400   1
       H3    HGR52  0.1300   1
       N4   NG2R50 -0.5700   1
       N5   NG2R51 -0.0500   1
       H5     HGP1  0.3300   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    N4
       N4    N5
       N5    H5
       N5    C1

[ PYZN ]
; C4H4N2, pyrazine
  [ atoms ]
       N1   NG2R60 -0.5600   1
       C2   CG2R61  0.1800   1
       H2    HGR62  0.1000   1
       C3   CG2R61  0.1800   1
       H3    HGR62  0.1000   1
       N4   NG2R60 -0.5600   1
       C5   CG2R61  0.1800   1
       H5    HGR62  0.1000   1
       C6   CG2R61  0.1800   1
       H6    HGR62  0.1000   1
  [ bonds ]
       C6    H6
       C6    C5
       C5    H5
       C5    N4
       N4    C3
       C3    H3
       C3    C2
       C2    H2
       C2    N1
       N1    C6

[ QINL ]
; C9H7N, Quinoline, kevo and erh
  [ atoms ]
       N1   NG2R60 -0.6400   1
       C2   CG2R61  0.1600   1
       H2    HGR62  0.1400   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61  0.0000   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61  0.3400   1
  [ bonds ]
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C5   C10
       N1   C10
       C2    H2
       C3    H3
       C4    H4
       C6    H6
       C7    H7
       C8    H8
       C9    H9

[ QINU ]
; C7H14N1, Quinuclidine, kevo
  [ atoms ]
       N1    NG3P1 -0.4000   1
       H1     HGP2  0.3200   1
       C2    CG324  0.1800   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C6    CG324  0.1800   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C7    CG324  0.1800   1
      H71     HGA2  0.0900   1
      H72     HGA2  0.0900   1
       C3    CG321 -0.1800   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG311 -0.0900   1
       H4     HGA1  0.0900   1
       C5    CG321 -0.1800   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C8    CG321 -0.1800   1
      H81     HGA2  0.0900   1
      H82     HGA2  0.0900   1
  [ bonds ]
       N1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    N1
       N1    C7
       C7    C8
       C8    C4
       N1    H1
       C4    H4
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82

[ QINX ]
; C8H6N2, Quinoxaline, erh
  [ atoms ]
       N1   NG2R60 -0.5800   1
       C2   CG2R61  0.0900   1
       H2    HGR62  0.1600   1
       C3   CG2R61  0.0900   1
       H3    HGR62  0.1600   1
       N4   NG2R60 -0.5800   1
       C5   CG2R61  0.3300   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61  0.3300   1
  [ bonds ]
       N1    C2
       C2    C3
       C3    N4
       N4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C5   C10
       N1   C10
       C2    H2
       C3    H3
       C6    H6
       C7    H7
       C8    H8
       C9    H9

[ QINZ ]
; C8H6N2, Quinazoline, erh
  [ atoms ]
       N1   NG2R62 -0.8100   1
       C2   CG2R64  0.5200   1
       H2    HGR62  0.1400   1
       N3   NG2R62 -0.7500   1
       C4   CG2R61  0.2800   1
       H4    HGR62  0.1300   1
       C5   CG2R61  0.0200   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C10   CG2R61  0.4700   1
  [ bonds ]
       N1    C2
       C2    N3
       N3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C5   C10
       N1   C10
       C2    H2
       C4    H4
       C6    H6
       C7    H7
       C8    H8
       C9    H9

[ R3PH ]
; C4H8O6P, monoanionic 3'phosphate-tetrahydrofuran
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C51  0.1400   2
     H21'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     H22'     HGP1  0.4200   2
      C3'   CG3C51  0.0100   3
     H31'     HGA1  0.0900   3
      O3'    OG303 -0.6200   3
        P      PG1  1.5000   3
      O1P    OG2P1 -0.8200   3
      O2P    OG2P1 -0.8200   3
      O3T    OG311 -0.6700   3
      H3T     HGP1  0.3300   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'  H21'
      C2'   O2'
      O2'  H22'
      C3'  H31'
      C4'  H41'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3T
      O3T   H3T

[ RBRB ]
; C9H16O2, tetrahydrofuran-1-oxy-cyclopentane, yxu
  [ atoms ]
       C1   CG3C52 -0.1800   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2   CG3C51  0.1300   2
       H2     HGA1  0.0900   2
       O2    OG301 -0.4100   2
       C6   CG3C51  0.2900   2
       H6     HGA1  0.0900   2
       C9   CG3C52  0.0300   2
      H91     HGA2  0.0900   2
      H92     HGA2  0.0900   2
       O9   OG3C51 -0.4000   2
       C3   CG3C52 -0.1800   3
      H31     HGA2  0.0900   3
      H32     HGA2  0.0900   3
       C4   CG3C52 -0.1800   4
      H41     HGA2  0.0900   4
      H42     HGA2  0.0900   4
       C5   CG3C52 -0.1800   5
      H51     HGA2  0.0900   5
      H52     HGA2  0.0900   5
       C7   CG3C52 -0.1800   6
      H71     HGA2  0.0900   6
      H72     HGA2  0.0900   6
       C8   CG3C52 -0.1800   7
      H81     HGA2  0.0900   7
      H82     HGA2  0.0900   7
  [ bonds ]
      H52    C5
      H51    C5
       C7   H71
       C7   H72
      H12    C1
      H11    C1
       C5    C1
       C5    C4
       C1    C2
      H92    C9
      H42    C4
       C4   H41
       C4    C3
       C9    O9
       C9   H91
       C9    C8
      H81    C8
       O9    C6
       C2    H2
       C2    C3
       C2    O2
      H31    C3
       C3   H32
       C8   H82
       C8    C7
       O2    C6
       C6    C7
       C6    H6

[ RFVO ]
; C17H20N4O6, riboflavin, oxidized state
  [ atoms ]
       N1    NG2D1 -0.5980   1
       C2    CG2O6  0.6910   1
       O2    OG2D1 -0.5060   1
       N3    NG2S1 -0.5080   1
       H3     HGP1  0.3380   1
       C4    CG2O1  0.3410   1
       O4    OG2D1 -0.4190   1
      C4A   CG2R61  0.3360   1
       N5   NG2R60 -0.5050   1
      C5A   CG2R61  0.2000   1
       C6   CG2R61 -0.2290   1
       H6    HGR61  0.1850   1
       C7   CG2R61  0.0560   1
      C7M    CG331 -0.2510   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8   CG2R61  0.0650   1
      C8M    CG331 -0.2310   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       C9   CG2R61 -0.2710   1
       H9    HGR61  0.1340   1
      C9A   CG2R61  0.2840   1
      N10   NG2R61 -0.3910   1
      C10   CG2R64  0.5060   1
      C1'    CG321  0.0530   1
      H1'     HGA2  0.0900   1
     H1''     HGA2  0.0900   1
      C2'    CG311  0.1400   2
      H2'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     HO2'     HGP1  0.4200   2
      C3'    CG311  0.1400   3
      H3'     HGA1  0.0900   3
      O3'    OG311 -0.6500   3
     HO3'     HGP1  0.4200   3
      C4'    CG311  0.1400   4
      H4'     HGA1  0.0900   4
      O4'    OG311 -0.6500   4
     HO4'     HGP1  0.4200   4
      C5'    CG321  0.0500   5
      H5'     HGA2  0.0900   5
     H5''     HGA2  0.0900   5
      O5'    OG311 -0.6500   5
     HO5'     HGP1  0.4200   5
  [ bonds ]
       N1    C2
       N1   C10
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4   C4A
      C4A    N5
      C4A   C10
       N5   C5A
      C5A    C6
      C5A   C9A
       C6    H6
       C6    C7
       C7   C7M
       C7    C8
      C7M   H71
      C7M   H72
      C7M   H73
       C8   C8M
       C8    C9
      C8M   H81
      C8M   H82
      C8M   H83
       C9    H9
       C9   C9A
      C9A   N10
      N10   C10
      N10   C1'
      C1'   H1'
      C1'  H1''
      C1'   C2'
      C2'   H2'
      C2'   O2'
      C2'   C3'
      O2'  HO2'
      C3'   H3'
      C3'   O3'
      C3'   C4'
      O3'  HO3'
      C4'   H4'
      C4'   O4'
      C4'   C5'
      O4'  HO4'
      C5'   H5'
      C5'  H5''
      C5'   O5'
      O5'  HO5'
  [ impropers ]
       C2    N1    N3    O2
       C4   C4A    N3    O4

[ RFVR ]
; C17H22N4O6, riboflavin, fully reduced state
  [ atoms ]
       N1   NG2R61 -0.4460   1
       H1     HGP1  0.3440   1
       C2   CG2R63  0.4740   1
       O2    OG2D4 -0.5040   1
       N3   NG2R61 -0.4150   1
       H3     HGP1  0.3320   1
       C4   CG2R63  0.5510   1
       O4    OG2D4 -0.5210   1
      C4A   CG2R62 -0.1080   1
       N5    NG311 -0.4890   1
       H5   HGPAM1  0.3440   1
      C5A   CG2R61  0.1240   1
       C6   CG2R61 -0.2350   1
       H6    HGR61  0.1710   1
       C7   CG2R61  0.0510   1
      C7M    CG331 -0.2660   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       C8   CG2R61  0.0510   1
      C8M    CG331 -0.2750   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       C9   CG2R61 -0.2140   1
       H9    HGR61  0.1750   1
      C9A   CG2R61  0.0950   1
      N10    NG301 -0.4440   1
      C10   CG2R64  0.4900   1
      C1'    CG321 -0.0050   1
      H1'     HGA2  0.0900   1
     H1''     HGA2  0.0900   1
      C2'    CG311  0.1400   2
      H2'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     HO2'     HGP1  0.4200   2
      C3'    CG311  0.1400   3
      H3'     HGA1  0.0900   3
      O3'    OG311 -0.6500   3
     HO3'     HGP1  0.4200   3
      C4'    CG311  0.1400   4
      H4'     HGA1  0.0900   4
      O4'    OG311 -0.6500   4
     HO4'     HGP1  0.4200   4
      C5'    CG321  0.0500   5
      H5'     HGA2  0.0900   5
     H5''     HGA2  0.0900   5
      O5'    OG311 -0.6500   5
     HO5'     HGP1  0.4200   5
  [ bonds ]
       N1    C2
       N1   C10
       N1    H1
       C2    O2
       C2    N3
       N3    H3
       N3    C4
       C4    O4
       C4   C4A
      C4A    N5
      C4A   C10
       N5   C5A
       N5    H5
      C5A    C6
      C5A   C9A
       C6    H6
       C6    C7
       C7   C7M
       C7    C8
      C7M   H71
      C7M   H72
      C7M   H73
       C8   C8M
       C8    C9
      C8M   H81
      C8M   H82
      C8M   H83
       C9    H9
       C9   C9A
      C9A   N10
      N10   C10
      N10   C1'
      C1'   H1'
      C1'  H1''
      C1'   C2'
      C2'   H2'
      C2'   O2'
      C2'   C3'
      O2'  HO2'
      C3'   H3'
      C3'   O3'
      C3'   C4'
      O3'  HO3'
      C4'   H4'
      C4'   O4'
      C4'   C5'
      O4'  HO4'
      C5'   H5'
      C5'  H5''
      C5'   O5'
      O5'  HO5'
  [ impropers ]
       C2    N1    N3    O2
       C4   C4A    N3    O4

[ RIBO ]
; C4H8O3, ribose, both c2' and c3' hydroxyls are alpha
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
      C4'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C51  0.1400   2
     H21'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     H22'     HGP1  0.4200   2
      C3'   CG3C51  0.1400   3
     H31'     HGA1  0.0900   3
      O3'    OG311 -0.6500   3
     H32'     HGP1  0.4200   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'   O2'
      C2'  H21'
      C3'  H31'
      C4'  H41'
      C4'  H42'
      O2'  H22'
      O3'  H32'

[ RIN ]
; C9H6O2, coumarin (CAS # 91-64-5), isg
  [ atoms ]
       C7   CG2R61 -0.1150   1
       C6   CG2R61 -0.1150   1
       C5   CG2R62 -0.0100   1
      C10   CG2R62  0.4000   1
       C9   CG2R61 -0.1150   1
       C8   CG2R61 -0.1150   1
       H4    HGR62  0.2300   1
       H7    HGR61  0.1150   1
       H6    HGR61  0.1150   1
       C4   CG2R62 -0.2300   1
       H9    HGR61  0.1150   1
       H8    HGR61  0.1150   1
       C3   CG2R62 -0.2600   1
       H3    HGR62  0.2000   1
       O1   OG3R60 -0.3600   1
       C2   CG2R63  0.4900   1
       O2    OG2D4 -0.4600   1
  [ bonds ]
       C7    C6
       C7    C8
       C7    H7
       C6    C5
       C6    H6
       C5   C10
       C5    C4
      C10    C9
      C10    O1
       C9    C8
       C9    H9
       C8    H8
       H4    C4
       C4    C3
       C3    H3
       C3    C2
       O1    C2
       C2    O2
  [ impropers ]
       C2    C3    O2    O1

[ RM3P ]
; C5H9O5P, 4'-methyl,3'-phosphate tetrahydrofuran (phosphate -2)
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C51 -0.0900   3
     H31'     HGA1  0.0900   3
      O3'    OG303 -0.4000   4
        P      PG2  1.1000   4
      O1P    OG2P1 -0.9000   4
      O2P    OG2P1 -0.9000   4
      O3P    OG2P1 -0.9000   4
      C5'    CG331 -0.2700   5
     H51'     HGA3  0.0900   5
     H52'     HGA3  0.0900   5
     H53'     HGA3  0.0900   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3P
      C4'   C5'
      C5'  H51'
      C5'  H52'
      C5'  H53'

[ RNUA ]
; C10H13N5O4, ribo-nucleoside with adenine
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
     H21'     HGA1  0.0900   2
      C2'   CG3C51  0.1400   2
      O2'    OG311 -0.6500   2
     H22'     HGP1  0.4200   2
       C5   CG2RC0  0.2800   3
       N7   NG2R50 -0.7100   3
       C8   CG2R53  0.3400   3
       H8    HGR52  0.1200   3
       N9   NG2R51 -0.0500   3
       N1   NG2R62 -0.7400   3
       C2   CG2R64  0.5000   3
       H2    HGR62  0.1300   3
       N3   NG2R62 -0.7500   3
       C4   CG2RC0  0.4300   3
       C6   CG2R64  0.4600   3
       N6    NG2S3 -0.7700   3
      H61     HGP4  0.3800   3
      H62     HGP4  0.3800   3
     H31'     HGA1  0.0900   4
      C3'   CG3C51  0.1400   4
      O3'    OG311 -0.6500   4
     H32'     HGP1  0.4200   4
      C5'    CG321  0.0500   5
     H51'     HGA2  0.0900   5
     H52'     HGA2  0.0900   5
      O5'    OG311 -0.6500   5
      H5T     HGP1  0.4200   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'   O2'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      O2'  H22'
      O3'  H32'
      C1'    N9
       N9    C4
       N9    C8
       C4    N3
       C2    N1
       C6    N6
       N6   H61
       N6   H62
       C6    C5
       C5    N7
       C8    H8
       C2    H2
       N1    C6
       C2    N3
       C4    C5
       N7    C8
  [ impropers ]
       C6    C5    N1    N6
       N6   H62   H61    C6

[ RNUC ]
; C9H13N3O5, ribo-nucleoside with cytosine
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
     H21'     HGA1  0.0900   2
      C2'   CG3C51  0.1400   2
      O2'    OG311 -0.6500   2
     H22'     HGP1  0.4200   2
       N1   NG2R61 -0.1300   3
       C6   CG2R62  0.0500   3
       H6    HGR62  0.1700   3
       C2   CG2R63  0.5200   3
       O2    OG2D4 -0.4900   3
       N3   NG2R62 -0.6600   3
       C4   CG2R64  0.6500   3
       N4    NG2S3 -0.7500   3
      H41     HGP4  0.3700   3
      H42     HGP4  0.3300   3
       C5   CG2R62 -0.1300   3
       H5    HGR62  0.0700   3
     H31'     HGA1  0.0900   4
      C3'   CG3C51  0.1400   4
      O3'    OG311 -0.6500   4
     H32'     HGP1  0.4200   4
      C5'    CG321  0.0500   5
     H51'     HGA2  0.0900   5
     H52'     HGA2  0.0900   5
      O5'    OG311 -0.6500   5
      H5T     HGP1  0.4200   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'   O2'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      O2'  H22'
      O3'  H32'
      C1'    N1
       N1    C2
       N1    C6
       C2    N3
       C4    N4
       N4   H41
       N4   H42
       C4    C5
       C5    H5
       C6    H6
       C2    O2
       C5    C6
       N3    C4
  [ impropers ]
       C4    C5    N3    N4
       C2    N1    N3    O2
       N4   H42   H41    C4

[ RNUG ]
; C10H13N5O5, ribo-nucleoside with guanine
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
     H21'     HGA1  0.0900   2
      C2'   CG3C51  0.1400   2
      O2'    OG311 -0.6500   2
     H22'     HGP1  0.4200   2
       N9   NG2R51 -0.0200   3
       C4   CG2RC0  0.2600   3
       N3   NG2R62 -0.7400   3
       C2   CG2R64  0.7500   3
       N1   NG2R61 -0.3400   3
       H1     HGP1  0.2600   3
       N2    NG2S3 -0.6800   3
      H21     HGP4  0.3200   3
      H22     HGP4  0.3500   3
       C6   CG2R63  0.5400   3
       O6    OG2D4 -0.5100   3
       C5   CG2RC0  0.0000   3
       N7   NG2R50 -0.6000   3
       C8   CG2R53  0.2500   3
       H8    HGR52  0.1600   3
     H31'     HGA1  0.0900   4
      C3'   CG3C51  0.1400   4
      O3'    OG311 -0.6500   4
     H32'     HGP1  0.4200   4
      C5'    CG321  0.0500   5
     H51'     HGA2  0.0900   5
     H52'     HGA2  0.0900   5
      O5'    OG311 -0.6500   5
      H5T     HGP1  0.4200   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'   O2'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      O2'  H22'
      O3'  H32'
      C1'    N9
       N9    C4
       N9    C8
       C4    N3
       C2    N2
       C2    N1
       N2   H21
       N2   H22
       N1    H1
       N1    C6
       C6    C5
       C5    N7
       C8    H8
       C2    N3
       C4    C5
       N7    C8
       C6    O6
  [ impropers ]
       C2    N1    N3    N2
       N2   H22   H21    C2
       C6    C5    N1    O6

[ RNUS ]
; C8H12N2O4, Ribonucleoside analogue with imidazole
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C2'   CG3C51  0.1400   2
     H21'     HGA1  0.0900   2
      O2'    OG311 -0.6500   2
     H22'     HGP1  0.4200   2
     H31'     HGA1  0.0900   3
      C3'   CG3C51  0.1400   3
      O3'    OG311 -0.6500   3
     H32'     HGP1  0.4200   3
      C5'    CG321  0.0500   4
     H51'     HGA2  0.0900   4
     H52'     HGA2  0.0900   4
      O5'    OG311 -0.6500   4
      H5T     HGP1  0.4200   4
       CG   CG2R51 -0.0500   5
       HG    HGR52  0.0900   5
      CD2   CG2R51  0.2200   5
      HD2    HGR52  0.1000   5
      ND1   NG2R51 -0.0400   5
      CE1   CG2R53  0.2500   5
      HE1    HGR52  0.1300   5
      NE2   NG2R50 -0.7000   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'   O2'
      O2'  H22'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      O3'  H32'
      C1'   ND1
      ND1   CE1
      NE2   CD2
       CG   ND1
      CE1   HE1
      CD2   HD2
       CG    HG
       CG   CD2
      CE1   NE2

[ RSRF ]
; C6H10O3, 4,6-dioxabicyclo[3.3.0]octan-8-ol; CID9942150, xxwy
  [ atoms ]
       C1   CG3RC1  0.0700   1
      H11     HGA1  0.0900   1
       C2   CG3RC1  0.0300   1
      H21     HGA1  0.0900   1
       O4   OG3C51 -0.3400   1
       C4   CG3C52  0.0200   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       O6   OG3C51 -0.3400   1
       C6   CG3C52  0.0200   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
       C5   CG3C52 -0.1800   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C3   CG3C51  0.1400   1
      H31     HGA1  0.0900   1
       O3    OG311 -0.6500   1
      H32     HGP1  0.4200   1
  [ bonds ]
       C1    O4
       C1    C2
       C2    C3
       C3    C4
       C4    O4
       C3    O3
       C1   H11
       C1    O6
       C2   H21
       C2    C5
       C3   H31
       C4   H41
       C4   H42
       O3   H32
       C5    C6
       C6    O6
       C5   H51
       C5   H52
       C6   H61
       C6   H62

[ SAH ]
; C14H20N6O5S, S-adenosyl-homocysteine
  [ atoms ]
        N    NG3P3 -0.3000   1
      HT1     HGP2  0.3300   1
      HT2     HGP2  0.3300   1
      HT3     HGP2  0.3300   1
       CA    CG314  0.2200   1
       HA     HGA1  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1300   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       SD    SG311 -0.1000   3
      C5'    CG321 -0.1300   3
      H5'     HGA2  0.0900   3
     H5''     HGA2  0.0900   3
        C    CG2O3  0.3400   4
      OT1    OG2D2 -0.6700   4
      OT2    OG2D2 -0.6700   4
      C4'   CG3C51  0.1600   5
      H4'     HGA1  0.0900   5
      O4'   OG3C51 -0.5000   5
      C1'   CG3C51  0.1600   5
      H1'     HGA1  0.0900   5
       N9   NG2R51 -0.0500   6
       C5   CG2RC0  0.2800   6
       N7   NG2R50 -0.7100   6
       C8   CG2R53  0.3400   6
       H8    HGR52  0.1200   6
       N1   NG2R62 -0.7400   6
       C2   CG2R64  0.5000   6
       H2    HGR62  0.1300   6
       N3   NG2R62 -0.7500   6
       C4   CG2RC0  0.4300   6
       C6   CG2R64  0.4600   6
       N6    NG2S3 -0.7700   6
      H61     HGP4  0.3800   6
      H62     HGP4  0.3800   6
      C2'   CG3C51  0.1400   7
     H2''     HGA1  0.0900   7
      O2'    OG311 -0.6500   7
      H2'     HGP1  0.4200   7
      C3'   CG3C51  0.1400   8
      H3'     HGA1  0.0900   8
      O3'    OG311 -0.6500   8
      H3T     HGP1  0.4200   8
  [ bonds ]
      C5'   C4'
      C4'   O4'
      C4'   C3'
      O4'   C1'
      C1'    N9
      C1'   C2'
       N9    C4
       N9    C8
       C4    N3
       C2    N1
       C6    N6
       N6   H61
       N6   H62
       C6    C5
       C5    N7
      C2'   C3'
      C2'   O2'
      O2'   H2'
      C3'   O3'
      C1'   H1'
      C2'  H2''
      C3'   H3'
      C4'   H4'
      C5'   H5'
      C5'  H5''
       C8    H8
       C2    H2
        N    CA
      O3'   H3T
       CB    CA
       CG    CB
       SD    CG
      C5'    SD
        C    CA
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
      HT1     N
      HT2     N
      HT3     N
      OT2     C
       N1    C6
       C2    N3
       C4    C5
       N7    C8
        C   OT1
  [ impropers ]
       N6   H62   H61    C6
       C6    C5    N1    N6
        C   OT1   OT2    CA

[ SM001 ]
; 3-methyl-1H-indol-7-olate
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51 -0.0700   2
      CD1   CG2R51 -0.0790   2
      HD1    HGR52  0.1630   2
      CD2   CG2RC0  0.0780   2
      NE1   NG2R51 -0.4310   2
      HE1     HGP1  0.3560   2
      CE2   CG2RC0  0.2440   2
      CZ2   CG2R61  0.0580   2
      OZ2    OG311 -0.5360   2
      HZ2     HGP1  0.4340   2
      CE3   CG2R61 -0.2760   2
      HE3    HGR61  0.1770   2
      CZ3   CG2R61 -0.2600   2
      HZ3    HGR61  0.1740   2
      CH2   CG2R61 -0.1890   2
      HH2    HGR61  0.1570   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CZ2   OZ2
      CZ2   CH2
      OZ2   HZ2
      CE3   HE3
      CE3   CZ3
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2

[ SM002 ]
; 2-(methylsulfanyl)propanoic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG311 -0.2210   1
       HB     HGA1  0.0900   1
       SB    SG311 -0.1670   1
      CSB    CG331 -0.2450   1
     HSB1     HGA3  0.0900   1
     HSB2     HGA3  0.0900   1
     HSB3     HGA3  0.0900   1
       CG    CG2O3  0.6690   1
      OD1    OG2D2 -0.6980   1
      OD2    OG2D2 -0.6980   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB    HB
       CB    SB
       CB    CG
       SB   CSB
      CSB  HSB1
      CSB  HSB2
      CSB  HSB3
       CG   OD1
       CG   OD2
  [ impropers ]
       CG   OD2   OD1    CB

[ SM003 ]
; (3R)-3-(ethylsulfanyl)-5-methyl-2,3-dihydro-1,2-oxazole
  [ atoms ]
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CB    CG321 -0.0640   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.2130   1
       CD   CG3C51  0.3120   1
       HD     HGA1  0.0900   1
       NX   NG3C51 -0.4790   1
       HX     HGP1  0.3070   1
       CE   CG2R51 -0.4730   1
       HE    HGR51  0.2120   1
       OF   OG3C51 -0.1780   1
       CF   CG2R51  0.1680   1
       CI    CG331  0.1110   1
      HI1     HGA3  0.0090   1
      HI2     HGA3  0.0090   1
      HI3     HGA3  0.0090   1
  [ bonds ]
       CA    HA
       CA   HA3
       CA   HA2
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD    HD
       CD    NX
       CD    CE
       NX    HX
       NX    OF
       CE    HE
       CE    CF
       OF    CF
       CF    CI
       CI   HI1
       CI   HI2
       CI   HI3

[ SM004 ]
; 5-methyl-2,3-dihydro-1,2-oxazole
  [ atoms ]
      HD2     HGA2  0.0900   1
       CD   CG3C52  0.1820   1
       HD     HGA2  0.0900   1
       NX   NG3C51 -0.5950   1
       HX     HGP1  0.3460   1
       CE   CG2R51 -0.4790   1
       HE    HGR51  0.2330   1
       OF   OG3C51 -0.1620   1
       CF   CG2R51  0.2190   1
       CI    CG331 -0.1940   1
      HI1     HGA3  0.0900   1
      HI2     HGA3  0.0900   1
      HI3     HGA3  0.0900   1
  [ bonds ]
      HD2    CD
       CD    HD
       CD    NX
       CD    CE
       NX    HX
       NX    OF
       CE    HE
       CE    CF
       OF    CF
       CF    CI
       CI   HI1
       CI   HI2
       CI   HI3

[ SM005 ]
; 2-oxopentanoic acid
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB2     HGA3  0.0900   1
      HB1     HGA3  0.0900   1
       CG    CG321 -0.1800   2
      HG2     HGA2  0.0900   2
      HG1     HGA2  0.0900   2
       CD    CG321 -0.2440   2
      HD2     HGA2  0.0900   2
      HD1     HGA2  0.0900   2
       CE    CG2O5  0.2490   2
       OE    OG2D3 -0.4210   2
       CZ    CG2O3  0.6260   2
      OZ1    OG2D2 -0.6950   2
      OZ2    OG2D2 -0.6950   2
  [ bonds ]
      HB3    CB
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   HD2
       CD   HD1
       CD    CE
       CE    OE
       CE    CZ
       CZ   OZ1
       CZ   OZ2
  [ impropers ]
       CE    CZ    CD    OE
       CZ   OZ1   OZ2    CE

[ SM006 ]
; (ethylsulfanyl)peroxol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321  0.0230   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.0120   2
       OD    OG301 -0.2130   2
       OE    OG311 -0.4210   2
       HE     HGP1  0.4430   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    OD
       OD    OE
       OE    HE

[ SM007 ]
; [(difluoromethyl)sulfanyl]ethane
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG    CG321  0.0190   2
      HG1     HGA2  0.0900   2
      HG2     HGA2  0.0900   2
       SD    SG311 -0.1240   2
       CE    CG312  0.0110   2
       HE     HGA7  0.2180   2
      FZ1     FGA2 -0.1520   2
      FZ2     FGA2 -0.1520   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE    HE
       CE   FZ1
       CE   FZ2

[ SM008 ]
; 2-fluoro-5-methyl-1H-imidazole
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.1630   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51 -0.0830   1
      CD2   CG2R51  0.1510   1
      HD2    HGR52  0.1040   1
      ND1   NG2R51 -0.3710   1
      HD1     HGP1  0.3480   1
      NE2   NG2R50 -0.6680   1
      CE1   CG2R53  0.5830   1
       F1     FGR1 -0.1710   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
       CG   ND1
      CD2   HD2
      CD2   NE2
      ND1   HD1
      ND1   CE1
      NE2   CE1
      CE1    F1

[ SM009 ]
; 2-fluoro-4-methyl-1H-imidazole
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51  0.2970   1
      CD2   CG2R51 -0.0990   1
      HD2    HGR52  0.1150   1
      ND1   NG2R50 -0.6590   1
      NE2   NG2R51 -0.3850   1
      HE2     HGP1  0.3480   1
      CE1   CG2R53  0.5490   1
       F1     FGR1 -0.1660   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
       CG   ND1
      CD2   HD2
      CD2   NE2
      ND1   CE1
      NE2   HE2
      NE2   CE1
      CE1    F1

[ SM010 ]
; 2-fluoro-4-methyl-2,3-dihydro-1H-imidazole
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.0860   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51  0.1920   1
      ND1   NG2R52 -0.5340   1
      HD1     HGP2  0.4430   1
      CD2   CG2R51  0.0000   1
      HD2    HGR52  0.2080   1
      CE1   CG2R53  0.7260   1
      NE2   NG2R52 -0.5800   1
      HE2     HGP2  0.4740   1
       F1     FGR1 -0.1130   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
       CG   CD2
      ND1   HD1
      ND1   CE1
      CD2   HD2
      CD2   NE2
      CE1   NE2
      CE1    F1
      NE2   HE2

[ SM011 ]
; 2-methylidenepentanoic acid
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB2     HGA3  0.0900   1
      HB1     HGA3  0.0900   1
       CG    CG321 -0.1800   2
      HG1     HGA2  0.0900   2
      HG2     HGA2  0.0900   2
       CD    CG321 -0.3210   2
      HD2     HGA2  0.0900   2
      HD1     HGA2  0.0900   2
       CE   CG2DC1  0.2410   2
      CZ1    CG2O3  0.5810   2
      CZ2   CG2DC3 -0.6810   2
     HZ22     HGA5  0.2100   2
     HZ21     HGA5  0.2100   2
      OJ1    OG2D2 -0.7100   2
      OJ2    OG2D2 -0.7100   2
  [ bonds ]
      HB3    CB
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD2
       CD   HD1
       CD    CE
       CE   CZ1
       CE   CZ2
      CZ1   OJ1
      CZ1   OJ2
      CZ2  HZ22
      CZ2  HZ21
  [ impropers ]
      CZ1   OJ2   OJ1    CE

[ SM012 ]
; 6-methyl-4H-thieno[3,2-b]pyrrole
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51 -0.0600   1
      CD1   CG2R51  0.0020   1
      HD1    HGR52  0.1150   1
      CD2   CG2R51 -0.0640   1
      NE1   NG2R51 -0.3450   1
      HE1     HGP1  0.3180   1
      CE2   CG2R51  0.1320   1
      SUL   SG2R50  0.0070   1
      CZ2   CG2R51 -0.2350   1
      HZ2    HGR51  0.2070   1
      CZ3   CG2R51 -0.2660   1
      HZ3    HGR52  0.1890   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   SUL
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      SUL   CZ3
      CZ2   HZ2
      CZ2   CZ3
      CZ3   HZ3

[ SM013 ]
; 2-hydroxypropanoic acid
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB2     HGA3  0.0900   1
      HB1     HGA3  0.0900   1
       CG    CG311  0.0350   2
       HG     HGA1  0.0900   2
       OH    OG311 -0.7290   2
       HH     HGP1  0.4200   2
       CD    CG2O3  0.5760   2
      OE1    OG2D2 -0.6960   2
      OE2    OG2D2 -0.6960   2
  [ bonds ]
      HB3    CB
       CB   HB2
       CB   HB1
       CB    CG
       CG    HG
       CG    OH
       CG    CD
       OH    HH
       CD   OE1
       CD   OE2
  [ impropers ]
       CD   OE1   OE2    CG

[ SM015 ]
; 4-fluoro-3-methyl-1H-indole
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51 -0.0140   1
      CD1   CG2R51 -0.0580   1
      HD1    HGR52  0.1330   1
      CD2   CG2RC0 -0.0220   1
      NE1   NG2R51 -0.3810   1
      HE1     HGP1  0.3160   1
      CE2   CG2RC0  0.2740   1
      CE3   CG2R66  0.0780   1
      FE3     FGR1 -0.1510   1
      CZ2   CG2R61 -0.2190   1
      HZ2    HGR61  0.1630   1
      CZ3   CG2R61 -0.1980   1
      HZ3    HGR62  0.1650   1
      CH2   CG2R61 -0.2950   1
      HH2    HGR61  0.2090   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   FE3
      CE3   CZ3
      CZ2   HZ2
      CZ2   CH2
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2

[ SM016 ]
; (2R)-N-ethyl-2-hydroxypropanamide
  [ atoms ]
       CK    CG331 -0.2700   1
      HK1     HGA3  0.0900   1
      HK2     HGA3  0.0900   1
      HK3     HGA3  0.0900   1
       CM    CG311  0.1880   1
       HM     HGA1  0.0900   1
       OM    OG311 -0.6070   1
      HOM     HGP1  0.2850   1
      CL3    CG2O1  0.5800   1
       ON    OG2D1 -0.4770   1
       NN    NG2S1 -0.5680   1
       HN     HGP1  0.3120   1
       CO    CG321  0.0170   1
      HO1     HGA2  0.0900   1
      HO2     HGA2  0.0900   1
       CP    CG331 -0.2700   1
      HP1     HGA3  0.0900   1
      HP2     HGA3  0.0900   1
      HP3     HGA3  0.0900   1
  [ bonds ]
       CK   HK1
       CK   HK2
       CK   HK3
       CK    CM
       CM    HM
       CM    OM
       CM   CL3
       OM   HOM
      CL3    ON
      CL3    NN
       NN    HN
       NN    CO
       CO   HO1
       CO   HO2
       CO    CP
       CP   HP1
       CP   HP2
       CP   HP3
  [ impropers ]
      CL3    CM    NN    ON

[ SM017 ]
; 3-methyl-1H-indol-4-olate
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB2     HGA3  0.0900   1
      HB1     HGA3  0.0900   1
       CG   CG2R51  0.0170   1
      CD1   CG2R51 -0.0440   1
      HD1    HGR52  0.1200   1
      CD2   CG2RC0  0.0950   1
      NE1   NG2R51 -0.4080   1
      HE1     HGP1  0.3220   1
      CE2   CG2RC0  0.2440   1
      CZ2   CG2R61 -0.2970   1
      HZ2    HGR61  0.1770   1
      CE3   CG2R61  0.0300   1
      OE3    OG311 -0.4840   1
      HE3     HGP1  0.3460   1
      CZ3   CG2R61 -0.3000   1
      HZ3    HGR61  0.2270   1
      CH2   CG2R61 -0.2450   1
      HH2    HGR61  0.2000   1
  [ bonds ]
      HB3    CB
       CB   HB2
       CB   HB1
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CZ2   HZ2
      CZ2   CH2
      CE3   OE3
      CE3   CZ3
      OE3   HE3
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2

[ SM018 ]
; 3-methyl-1H-indol-4-amine
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51  0.0140   1
      CD1   CG2R51 -0.0980   1
      HD1    HGR52  0.1410   1
      CD2   CG2RC0  0.1420   1
      NE1   NG2R51 -0.4790   1
      HE1     HGP1  0.3500   1
      CE2   CG2RC0  0.2340   1
      CZ2   CG2R61 -0.3130   1
      HZ2    HGR61  0.1750   1
      CZ3   CG2R61 -0.2360   1
      HZ3    HGR61  0.1790   1
      CE3   CG2R61  0.0490   1
      NZ1    NG2S3 -0.8580   1
     HZ11     HGP4  0.3650   1
     HZ12     HGP4  0.3650   1
      CH2   CG2R61 -0.2060   1
      HH2    HGR61  0.1760   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CZ2   HZ2
      CZ2   CH2
      CZ3   HZ3
      CZ3   CE3
      CZ3   CH2
      CE3   NZ1
      NZ1  HZ11
      NZ1  HZ12
      CH2   HH2
  [ impropers ]
      NZ1  HZ12  HZ11   CE3

[ SM019 ]
; 2-[3-(ethylsulfanyl)-1,2-oxazolidin-5-yl]-2-(trihydridonickelio)acetic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0880   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1880   2
       CD   CG3C51  0.1700   2
       HD     HGA1  0.0900   2
       NX   NG3C51 -0.3120   2
       HX     HGP1  0.2640   2
       OF   OG3C51 -0.2080   2
       CE   CG3C52 -0.1340   2
      HE1     HGA2  0.0900   2
      HE2     HGA2  0.0900   2
       CF   CG3C51  0.0180   2
       HF     HGA1  0.0900   2
       CI    CG314  0.2620   2
       HI     HGA1  0.0900   2
       NI    NG3P3 -0.1620   2
      HN1     HGP2  0.2590   2
      HN2     HGP2  0.2590   2
      HN3     HGP2  0.2590   2
       CJ    CG2O3  0.0950   2
      OJ1    OG2D2 -0.5620   2
      OJ2    OG2D2 -0.5620   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD    HD
       CD    NX
       CD    CE
       NX    HX
       NX    OF
       OF    CF
       CE   HE1
       CE   HE2
       CE    CF
       CF    HF
       CF    CI
       CI    HI
       CI    NI
       CI    CJ
       NI   HN1
       NI   HN2
       NI   HN3
       CJ   OJ1
       CJ   OJ2
  [ impropers ]
       CJ   OJ2   OJ1    CI

[ SM020 ]
; diethylamine
  [ atoms ]
      HD3     HGA3  0.0900   1
       CD    CG331 -0.2700   1
      HD1     HGA3  0.0900   1
      HD2     HGA3  0.0900   1
       CE    CG324  0.1970   1
      HE1     HGA2  0.0900   1
      HE2     HGA2  0.0900   1
       NZ    NG3P2 -0.3940   1
      HZ1     HGP2  0.3200   1
      HZ2     HGP2  0.3200   1
       C1    CG324  0.1970   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
      HD3    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   HZ1
       NZ   HZ2
       NZ    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2   H23

[ SM021 ]
; 2-aminopentanoic acid
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB2     HGA3  0.0900   1
      HB1     HGA3  0.0900   1
       CG    CG321 -0.0950   1
      HG2     HGA2  0.0900   1
      HG1     HGA2  0.0900   1
       CD    CG321 -0.2530   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
       CE    CG314  0.1290   1
       HE     HGA1  0.0900   1
       CZ    CG2O3  0.3740   1
       NZ    NG3P3 -0.3390   1
      HZ1     HGP2  0.2100   1
      HZ3     HGP2  0.2100   1
      HZ2     HGP2  0.2100   1
      OH1    OG2D2 -0.4480   1
      OH2    OG2D2 -0.4480   1
  [ bonds ]
      HB3    CB
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE    HE
       CE    CZ
       CE    NZ
       CZ   OH1
       CZ   OH2
       NZ   HZ1
       NZ   HZ3
       NZ   HZ2
  [ impropers ]
       CZ   OH2   OH1    CE

[ SM022 ]
; (3R)-1-ethyl-3-(ethylsulfanyl)pyrrolidine-2,5-dione
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0530   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.1490   2
       C1   CG3C51  0.0140   2
       H1     HGA1  0.0900   2
       C2   CG2R53  0.3770   2
       O7    OG2D1 -0.4280   2
       C5   CG3C52 -0.1090   2
      H51     HGA2  0.0900   2
      H52     HGA2  0.0900   2
       C4   CG2R53  0.2750   2
       O8    OG2D1 -0.4230   2
       N3   NG2R53 -0.1120   2
       C6    CG321  0.0120   2
      H61     HGA2  0.0900   2
      H62     HGA2  0.0900   2
       C3    CG331 -0.3040   3
      H31     HGA3  0.0900   3
      H32     HGA3  0.0900   3
      H33     HGA3  0.0900   3
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    C1
       C1    H1
       C1    C2
       C1    C5
       C2    O7
       C2    N3
       C5   H51
       C5   H52
       C5    C4
       C4    O8
       C4    N3
       N3    C6
       C6   H61
       C6   H62
       C6    C3
       C3   H31
       C3   H32
       C3   H33
  [ impropers ]
       C2    C1    N3    O7
       C4    C5    N3    O8

[ SM024 ]
; (1s,4s)-4-ethylcyclohexa-2,5-dien-1-amine
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG    CG321 -0.1800   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
       CD    CG311  0.1550   1
       HD     HGA1  0.0900   1
      CE1    CG2D1 -0.1320   1
     HE11     HGA4  0.1650   1
      CE2    CG2D1 -0.1320   1
     HE22     HGA4  0.1650   1
      CZ1    CG2D1 -0.2310   1
     HZ11     HGA4  0.1270   1
      CZ2    CG2D1 -0.2310   1
     HZ22     HGA4  0.1270   1
       CH    CG314  0.2410   1
       HH     HGA1  0.0900   1
       NJ    NG3P3 -0.4090   1
      HJ1     HGP2  0.3250   1
      HJ2     HGP2  0.3250   1
      HJ3     HGP2  0.3250   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD    HD
       CD   CE1
       CD   CE2
      CE1  HE11
      CE1   CZ1
      CE2  HE22
      CE2   CZ2
      CZ1  HZ11
      CZ1    CH
      CZ2  HZ22
      CZ2    CH
       CH    HH
       CH    NJ
       NJ   HJ1
       NJ   HJ2
       NJ   HJ3

[ SM025 ]
; N-[(2S)-butan-2-yl]guanidine
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB2     HGA3  0.0900   1
      HB1     HGA3  0.0900   1
       CG    CG321 -0.1800   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
       CD    CG314  0.3410   1
       HD     HGA1  0.0900   1
      NE1    NG2P1 -0.6200   1
      HE1     HGP2  0.3560   1
      CE2    CG331 -0.2630   1
     HE21     HGA3  0.0900   1
     HE22     HGA3  0.0900   1
     HE23     HGA3  0.0900   1
       CZ    CG2N1  0.7060   1
      NH2    NG2P1 -0.7060   1
     HH22     HGP2  0.3850   1
     HH21     HGP2  0.3850   1
      NH1    NG2P1 -0.7060   1
     HH12     HGP2  0.3810   1
     HH11     HGP2  0.3810   1
  [ bonds ]
      HB3    CB
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD    HD
       CD   NE1
       CD   CE2
      NE1   HE1
      NE1    CZ
      CE2  HE21
      CE2  HE22
      CE2  HE23
       CZ   NH2
       CZ   NH1
      NH2  HH22
      NH2  HH21
      NH1  HH12
      NH1  HH11
  [ impropers ]
       CZ   NH1   NE1   NH2

[ SM026 ]
; [(S)-amino(methylsulfanyl)methyl](methyl)amine
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.0270   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       SG    SG311 -0.2150   1
       CZ    CG314  0.4240   1
       HZ     HGA1  0.1590   1
      NH2    NG3P3 -0.4320   1
     HH21     HGP2  0.3000   1
     HH22     HGP2  0.3000   1
     HH23     HGP2  0.3000   1
       NE    NG311 -0.6720   1
       HE   HGPAM1  0.3400   1
       CD    CG331 -0.0170   1
      HD1     HGA3  0.0900   1
      HD2     HGA3  0.0900   1
      HD3     HGA3  0.0900   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CZ
       CZ    HZ
       CZ   NH2
       CZ    NE
      NH2  HH21
      NH2  HH22
      NH2  HH23
       NE    HE
       NE    CD
       CD   HD1
       CD   HD2
       CD   HD3

[ SM027 ]
; (2S)-2-hydroxypropanamide
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG311  0.2090   2
       HB     HGA1  0.0900   2
       OB    OG311 -0.6090   2
      HOB     HGP1  0.3080   2
       CG    CG2O1  0.4950   2
      OD1    OG2D1 -0.4710   2
      ND2    NG2S2 -0.6880   2
     HD21     HGP1  0.3330   2
     HD22     HGP1  0.3330   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB    HB
       CB    OB
       CB    CG
       OB   HOB
       CG   OD1
       CG   ND2
      ND2  HD21
      ND2  HD22
  [ impropers ]
       CG    CB   ND2   OD1

[ SM028 ]
; [(1S)-1-hydroxyethoxy]sulfonic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG311  0.0590   2
       HB     HGA1  0.0900   2
       OG    OG311 -0.5850   2
       HG     HGP1  0.3990   2
      OS1    OG303 -0.2850   2
        S    SG3O1  0.8730   2
      OS2    OG2P1 -0.5170   2
      OS3    OG2P1 -0.5170   2
      OS4    OG2P1 -0.5170   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB    HB
       CB    OG
       CB   OS1
       OG    HG
      OS1     S
        S   OS2
        S   OS3
        S   OS4

[ SM029 ]
; (ethylamino)(methoxy)phosphinic acid
  [ atoms ]
      HD3     HGA3  0.0900   1
       CD    CG331 -0.3460   1
      HD1     HGA3  0.0900   1
      HD2     HGA3  0.0900   1
       CE    CG321 -0.0490   1
      HE1     HGA2  0.0900   1
      HE2     HGA2  0.0900   1
       NZ    NG2S3 -0.7460   1
       HZ     HGP1  0.3300   1
        P      PG1  1.2870   1
      O1P    OG2P1 -0.7850   1
      O2P    OG2P1 -0.7850   1
      O5P    OG303 -0.4630   1
      C5P    CG331 -0.1630   1
     H5P1     HGA3  0.0900   1
     H5P2     HGA3  0.0900   1
       HT     HGA3  0.0900   1
  [ bonds ]
      HD3    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ     P
        P   O1P
        P   O2P
        P   O5P
      O5P   C5P
      C5P  H5P1
      C5P  H5P2
      C5P    HT

[ SM030 ]
; N-[(2R)-2-hydroxypropyl]guanidine
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG    CG311  0.2730   1
       HG     HGA1  0.0900   1
       OH    OG311 -0.5960   1
       HH     HGP1  0.3850   1
       CD    CG324  0.0640   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
       NE    NG2P1 -0.6810   1
       HE     HGP2  0.4110   1
       CZ    CG2N1  0.7460   1
      NH1    NG2P1 -0.6890   1
     HH11     HGP2  0.3770   1
     HH12     HGP2  0.3770   1
      NH2    NG2P1 -0.6890   1
     HH21     HGP2  0.3760   1
     HH22     HGP2  0.3760   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG    OH
       CG    CD
       OH    HH
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ   NH1
       CZ   NH2
      NH1  HH11
      NH1  HH12
      NH2  HH21
      NH2  HH22
  [ impropers ]
       CZ   NH1   NH2    NE

[ SM031 ]
; 2-(propanoyloxy)acetic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.3400   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG2O2  0.8260   2
      OD2    OG2D1 -0.5500   2
      OD1    OG302 -0.3790   2
       C2    CG321 -0.1000   2
     HC21     HGA2  0.0900   2
     HC22     HGA2  0.0900   2
       C1    CG2O3  0.5970   2
       O1    OG2D2 -0.7070   2
       O2    OG2D2 -0.7070   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   OD2
       CG   OD1
      OD1    C2
       C2  HC21
       C2  HC22
       C2    C1
       C1    O1
       C1    O2
  [ impropers ]
       CG    CB   OD2   OD1
       C1    O1    O2    C2

[ SM033 ]
; 1-ethyl-2lambda4-triaza-1,2-diene
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321  0.1170   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG    NG1T1 -0.5250   2
       ND    NG1T1  0.4890   2
       NE    NG1T1 -0.2610   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    NG
       NG    ND
       ND    NE

[ SM034 ]
; trimethyl-1H-imidazol-5-ol
  [ atoms ]
      CA1    CG331 -0.2290   1
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
       C1   CG2R53  0.3790   1
       N2   NG2R50 -0.7000   1
       N3   NG2R51 -0.0400   1
      CA2   CG2R51  0.1650   1
       C2   CG2R51  0.1040   1
       O2    OG311 -0.5040   1
       HO     HGP1  0.4320   1
      CB2    CG331 -0.2700   1
     HB21     HGA3  0.0900   1
     HB22     HGA3  0.0900   1
     HB23     HGA3  0.0900   1
      CA3    CG331 -0.1470   1
     HA31     HGA3  0.0900   1
     HA32     HGA3  0.0900   1
     HA33     HGA3  0.0900   1
  [ bonds ]
      CA1   HA1
      CA1   HA2
      CA1   HA3
      CA1    C1
       C1    N2
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
      CA2    C2
      CA2   CB2
       C2    O2
       O2    HO
      CB2  HB21
      CB2  HB22
      CB2  HB23
      CA3  HA31
      CA3  HA32
      CA3  HA33

[ SM036 ]
; (1R)-1-phenylethan-1-ol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG311  0.1100   1
       HB     HGA1  0.0900   1
      OG2    OG311 -0.5750   1
      HG2     HGP1  0.3840   1
      CG1   CG2R61 -0.0370   1
      CD2   CG2R61 -0.1010   1
      HD2    HGR61  0.1150   1
      CD1   CG2R61 -0.1010   1
      HD1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
       CZ   CG2R61 -0.1150   1
       HZ    HGR61  0.1150   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB    HB
       CB   OG2
       CB   CG1
      OG2   HG2
      CG1   CD2
      CG1   CD1
      CD2   HD2
      CD2   CE2
      CD1   HD1
      CD1   CE1
      CE2   HE2
      CE2    CZ
      CE1   HE1
      CE1    CZ
       CZ    HZ

[ SM037 ]
; [(methylsulfanyl)methyl]benzene
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2680   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       SG    SG311 -0.1470   1
       CD    CG321  0.1180   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
       CE   CG2R61 -0.1530   1
      CZ1   CG2R61 -0.1150   1
      HZ1    HGR61  0.1150   1
      CZ2   CG2R61 -0.1150   1
      HZ2    HGR61  0.1150   1
      CH1   CG2R61 -0.1150   1
      HH1    HGR61  0.1150   1
      CH2   CG2R61 -0.1150   1
      HH2    HGR61  0.1150   1
       CJ   CG2R61 -0.1150   1
       HJ    HGR61  0.1150   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   CZ1
       CE   CZ2
      CZ1   HZ1
      CZ1   CH1
      CZ2   HZ2
      CZ2   CH2
      CH1   HH1
      CH1    CJ
      CH2   HH2
      CH2    CJ
       CJ    HJ

[ SM038 ]
; 2-hydroxypropanoic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG311  0.0350   2
       HB     HGA1  0.0900   2
       CG    CG2O3  0.5760   2
       OB    OG311 -0.7290   2
      HOB     HGP1  0.4200   2
      OD1    OG2D2 -0.6960   2
      OD2    OG2D2 -0.6960   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB    HB
       CB    CG
       CB    OB
       CG   OD1
       CG   OD2
       OB   HOB
  [ impropers ]
       CG   OD2   OD1    CB

[ SM039 ]
; 3-methyl-1-benzothiophene
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB2     HGA3  0.0900   1
      HB1     HGA3  0.0900   1
       CG   CG2R51  0.0530   2
      CD2   CG2RC0  0.1840   2
      CD1   CG2R51 -0.2330   2
      HD1    HGR52  0.1700   2
      CE3   CG2R61 -0.2430   2
      HE3    HGR61  0.1630   2
      CE2   CG2RC0  0.0120   2
      SE1   SG2R50 -0.0310   2
      CZ3   CG2R61 -0.1120   2
      HZ3    HGR61  0.1640   2
      CZ2   CG2R61 -0.2870   2
      HZ2    HGR61  0.2250   2
      CH2   CG2R61 -0.2670   2
      HH2    HGR61  0.2020   2
  [ bonds ]
      HB3    CB
       CB   HB2
       CB   HB1
       CB    CG
       CG   CD2
       CG   CD1
      CD2   CE3
      CD2   CE2
      CD1   HD1
      CD1   SE1
      CE3   HE3
      CE3   CZ3
      CE2   SE1
      CE2   CZ2
      CZ3   HZ3
      CZ3   CH2
      CZ2   HZ2
      CZ2   CH2
      CH2   HH2

[ SM040 ]
; ethyl N-ethyl-N-methylcarbamate
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321  0.0070   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       OG    OG302 -0.1880   1
       C1    CG2O6  0.3830   1
       O2    OG2D1 -0.4600   1
       N3    NG2S0 -0.1680   1
       C5    CG331 -0.1350   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
       C4    CG321 -0.0690   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C2    CG331 -0.2700   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    OG
       OG    C1
       C1    O2
       C1    N3
       N3    C5
       N3    C4
       C5   H51
       C5   H52
       C5   H53
       C4   H41
       C4   H42
       C4    C2
       C2   H21
       C2   H22
       C2   H23
  [ impropers ]
       C1    N3    O2    OG

[ SM041 ]
; 2-(2,4-dimethyl-5-oxo-4,5-dihydro-1H-imidazol-1-yl)acetaldehyde
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       C1   CG2R53  0.2200   1
       N2   NG2R50 -0.7050   1
      CA2   CG2R51 -0.0040   1
       C2   CG2R51  0.3480   1
       O2    OG312 -0.7400   1
       N3   NG2R51 -0.0720   1
      CA3    CG321 -0.1670   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
       C3    CG2O4  0.2840   1
       H3    HGR52  0.0900   1
       O3    OG2D1 -0.4340   1
      CB2    CG331 -0.2700   1
     HB21     HGA3  0.0900   1
     HB22     HGA3  0.0900   1
     HB23     HGA3  0.0900   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    C1
       C1    N2
       C1    N3
       N2   CA2
      CA2    C2
      CA2   CB2
       C2    O2
       C2    N3
       N3   CA3
      CA3  HA31
      CA3  HA32
      CA3    C3
       C3    H3
       C3    O3
      CB2  HB21
      CB2  HB22
      CB2  HB23
  [ impropers ]
       C3   CA3    O3    H3

[ SM042 ]
; O-ethylhydroxylamine
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG    CG321  0.0600   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
       OD    OG301 -0.2240   1
       NE    NG321 -0.7040   1
      HE1     HGP1  0.3440   1
      HE2     HGP1  0.3440   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    OD
       OD    NE
       NE   HE1
       NE   HE2

[ SM043 ]
; 2-(methylsulfanyl)acetic acid
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.3270   1
      HB2     HGA3  0.0900   1
      HB1     HGA3  0.0900   1
       SG    SG311 -0.1020   1
       CD    CG321 -0.2170   1
      HD2     HGA2  0.0900   1
      HD1     HGA2  0.0900   1
       CE    CG2O3  0.5900   1
      OZ1    OG2D2 -0.6970   1
      OZ2    OG2D2 -0.6970   1
  [ bonds ]
      HB3    CB
       CB   HB2
       CB   HB1
       CB    SG
       SG    CD
       CD   HD2
       CD   HD1
       CD    CE
       CE   OZ1
       CE   OZ2
  [ impropers ]
       CE   OZ1   OZ2    CD

[ SM044 ]
; 2-ethylpropanedioic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2980   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG    CG311 -0.2060   1
       HG     HGA1  0.0900   1
      CD1    CG2O3  0.6770   1
     OE12    OG2D2 -0.6940   1
     OE11    OG2D2 -0.6940   1
      CD2    CG2O2  0.7440   1
     OE22    OG311 -0.5610   1
     OE21    OG2D1 -0.5280   1
     HE22     HGP1  0.2900   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  OE12
      CD1  OE11
      CD2  OE22
      CD2  OE21
     OE22  HE22
  [ impropers ]
      CD1  OE12  OE11    CG
      CD2    CG  OE21  OE22

[ SM045 ]
; 2-ethylpropanedioic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2020   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG    CG311 -0.3800   1
       HG     HGA1  0.0900   1
      CD1    CG2O3  0.8900   1
     OE12    OG2D2 -0.8670   1
     OE11    OG2D2 -0.8670   1
      CD2    CG2O3  0.8900   1
     OE22    OG2D2 -0.8670   1
     OE21    OG2D2 -0.8670   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  OE12
      CD1  OE11
      CD2  OE22
      CD2  OE21
  [ impropers ]
      CD1  OE12  OE11    CG
      CD2  OE21  OE22    CG

[ SM046 ]
; (2R)-2-(ethylsulfanyl)-2-hydroxyacetic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1810   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.1390   1
      CD1    CG311  0.0520   1
      HD1     HGA1  0.0900   1
      OD2    OG311 -0.6030   1
      HD2     HGP1  0.3630   1
      CE1    CG2O3  0.5440   1
      OZ2    OG2D2 -0.6530   1
      OZ3    OG2D2 -0.6530   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG   CD1
      CD1   HD1
      CD1   OD2
      CD1   CE1
      OD2   HD2
      CE1   OZ2
      CE1   OZ3
  [ impropers ]
      CE1   OZ3   OZ2   CD1

[ SM047 ]
; propylurea
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG    CG321 -0.1800   2
      HG2     HGA2  0.0900   2
      HG1     HGA2  0.0900   2
       CD    CG321 -0.0370   2
      HD1     HGA2  0.0900   2
      HD2     HGA2  0.0900   2
       NE    NG2S1 -0.3090   2
       HE     HGP1  0.2670   2
       CZ    CG2O6  0.2840   2
       OH    OG2D1 -0.4500   2
       NH    NG2S2 -0.5250   2
      HH1     HGP1  0.2950   2
      HH2     HGP1  0.2950   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ    OH
       CZ    NH
       NH   HH1
       NH   HH2
  [ impropers ]
       CZ    NE    NH    OH

[ SM048 ]
; 2-(ethyldisulfanyl)ethan-1-ol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0260   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG301 -0.1360   1
       SD    SG301 -0.2150   1
       CE    CG321  0.0710   1
      HE1     HGA2  0.0900   1
      HE2     HGA2  0.0900   1
       CZ    CG321 -0.0040   1
      HZ1     HGA2  0.0900   1
      HZ2     HGA2  0.0900   1
       OH    OG311 -0.6500   1
       HH     HGP1  0.4200   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE    CZ
       CZ   HZ1
       CZ   HZ2
       CZ    OH
       OH    HH

[ SM049 ]
; 2-(ethylsulfanyl)butanedioic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2030   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.2260   2
       C2    CG311  0.0160   2
       H2     HGA1  0.0900   2
       C1    CG2O3  0.7140   2
       O1    OG2D2 -0.8030   2
       O2    OG2D2 -0.8030   2
       C3    CG321 -0.2190   2
      H31     HGA2  0.0900   2
      H32     HGA2  0.0900   2
       C4    CG2O3  0.7380   2
       O4    OG2D2 -0.8320   2
       O5    OG2D2 -0.8320   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    C2
       C2    H2
       C2    C1
       C2    C3
       C1    O1
       C1    O2
       C3   H31
       C3   H32
       C3    C4
       C4    O4
       C4    O5
  [ impropers ]
       C1    O2    O1    C2
       C4    O5    O4    C3

[ SM050 ]
; 4-ethylidenecyclohexa-2,5-dien-1-one
  [ atoms ]
       C9    CG331 -0.2700   1
       H9     HGA3  0.0900   1
      H91     HGA3  0.0900   1
      H92     HGA3  0.0900   1
       C8   CG2DC1 -0.0210   1
       H8     HGA4  0.1500   1
       C7   CG2DC1  0.0840   1
       C5   CG2DC2 -0.1590   1
       H5     HGA4  0.1500   1
       C6   CG2DC2 -0.1590   1
       H6     HGA4  0.1500   1
       C2   CG2DC2 -0.1440   1
       H2     HGA4  0.1500   1
       C4   CG2DC2 -0.1440   1
       H4     HGA4  0.1500   1
       C1    CG2O5  0.1980   1
       O3    OG2D3 -0.4050   1
  [ bonds ]
       C9    H9
       C9   H91
       C9   H92
       C9    C8
       C8    H8
       C8    C7
       C7    C5
       C7    C6
       C5    H5
       C5    C4
       C6    H6
       C6    C2
       C2    H2
       C2    C1
       C4    H4
       C4    C1
       C1    O3
  [ impropers ]
       C1    C2    C4    O3

[ SM051 ]
; 1-(methylsulfanyl)propan-2-one
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.1850   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       SG    SG311 -0.2090   1
       CD    CG321  0.0510   1
      HD2     HGA2  0.0900   1
      HD1     HGA2  0.0900   1
       CE    CG2O5  0.1540   1
       OE    OG2D3 -0.3620   1
       CZ    CG331 -0.1690   1
      HZ1     HGA3  0.0900   1
      HZ2     HGA3  0.0900   1
      HZ3     HGA3  0.0900   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD2
       CD   HD1
       CD    CE
       CE    OE
       CE    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3
  [ impropers ]
       CE    CD    CZ    OE

[ SM052 ]
; ethane-SO-thioperoxol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0050   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.0530   2
       OD    OG311 -0.5630   2
       HD     HGP1  0.4410   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    OD
       OD    HD

[ SM053 ]
; ethanedithioperoxol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321  0.0150   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.1730   2
       SD    SG311 -0.1540   2
       HD     HGP3  0.1320   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    SD
       SD    HD

[ SM054 ]
; (ethylsulfanyl)sulfonic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1250   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.2220   2
       SD    SG3O1  0.5320   2
      OD1    OG2P1 -0.4550   2
      OD2    OG2P1 -0.4550   2
      OD3    OG2P1 -0.4550   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    SD
       SD   OD1
       SD   OD2
       SD   OD3

[ SM055 ]
; ethane-SO-thioperoxol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1730   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG301 -0.2320   2
       OD    OG312 -0.7750   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    OD

[ SM057 ]
; 1-(ethylsulfanyl)propan-2-one
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0760   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.2270   1
       C1    CG321  0.0880   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C2    CG2O5  0.0990   1
       O1    OG2D3 -0.3600   1
       C3    CG331 -0.1540   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    C1
       C1   H11
       C1   H12
       C1    C2
       C2    O1
       C2    C3
       C3   H31
       C3   H32
       C3   H33
  [ impropers ]
       C2    C1    C3    O1

[ SM058 ]
; 2-(ethylsulfanyl)-N-methylacetamide
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0550   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.2660   1
      CAL    CG321  0.0380   1
     HAL1     HGA2  0.0900   1
     HAL2     HGA2  0.0900   1
       CL    CG2O1  0.3600   1
       OL    OG2D1 -0.5000   1
       NL    NG2S1 -0.3810   1
      HNL     HGP1  0.2820   1
      C17    CG331 -0.1080   1
     H171     HGA3  0.0900   1
     H172     HGA3  0.0900   1
     H173     HGA3  0.0900   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG   CAL
      CAL  HAL1
      CAL  HAL2
      CAL    CL
       CL    OL
       CL    NL
       NL   HNL
       NL   C17
      C17  H171
      C17  H172
      C17  H173
  [ impropers ]
       CL   CAL    NL    OL

[ SM059 ]
; 9-methyl-9H-xanthene-3,6-bis(olate)
  [ atoms ]
     H141     HGA3  0.0900   1
     H142     HGA3  0.0900   1
     H143     HGA3  0.0900   1
      C14    CG331 -0.2700   1
      C10    CG311  0.0620   1
      H10     HGA1  0.0900   1
       C9   CG2R61 -0.0270   1
       C8   CG2R61 -0.1510   1
       H8    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
       C6   CG2R61  0.1100   1
       O3    OG311 -0.5300   1
      HO3     HGP1  0.4200   1
       C5   CG2R61 -0.1150   1
       H5    HGR61  0.1150   1
       C4   CG2R61  0.1090   1
       O2   OG3R60 -0.2440   1
       C3   CG2R61  0.1090   1
      C11   CG2R61 -0.0270   1
      C12   CG2R61 -0.1510   1
      H12    HGR61  0.1150   1
      C13   CG2R61 -0.1150   1
      H13    HGR61  0.1150   1
       C1   CG2R61  0.1100   1
       O1    OG311 -0.5300   1
      HO1     HGP1  0.4200   1
       C2   CG2R61 -0.1150   1
      HC2    HGR61  0.1150   1
  [ bonds ]
     H141   C14
     H142   C14
     H143   C14
      C14   C10
      C10   H10
      C10    C9
      C10   C11
       C9    C8
       C9    C4
       C8    H8
       C8    C7
       C7    H7
       C7    C6
       C6    O3
       C6    C5
       O3   HO3
       C5    H5
       C5    C4
       C4    O2
       O2    C3
       C3   C11
       C3    C2
      C11   C12
      C12   H12
      C12   C13
      C13   H13
      C13    C1
       C1    O1
       C1    C2
       O1   HO1
       C2   HC2

[ SM060 ]
; 1-(ethylsulfanyl)ethan-1-one
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0750   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.1260   1
      CD1    CG2O2  0.4800   1
      OE2    OG2D1 -0.4530   1
      CG1    CG331 -0.2760   1
     HG13     HGA3  0.0900   1
     HG12     HGA3  0.0900   1
      HG1     HGA3  0.0900   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG   CD1
      CD1   OE2
      CD1   CG1
      CG1  HG13
      CG1  HG12
      CG1   HG1
  [ impropers ]
      CD1   CG1   OE2    SG

[ SM061 ]
; (2S)-2-azaniumylpropanoate
  [ atoms ]
       HB     HGA3  0.0900   1
      CB1    CG331 -0.2240   1
     HB12     HGA3  0.0900   1
     HB13     HGA3  0.0900   1
      CA1    CG314  0.2780   1
      HA1     HGA1  0.0900   1
       N1    NG3P3 -0.1620   1
     HN11     HGP2  0.2590   1
     HN12     HGP2  0.2590   1
     HN13     HGP2  0.2590   1
       C1    CG2O3  0.0950   1
       O1    OG2D2 -0.5620   1
       O2    OG2D2 -0.5620   1
  [ bonds ]
       HB   CB1
      CB1  HB12
      CB1  HB13
      CB1   CA1
      CA1   HA1
      CA1    N1
      CA1    C1
       N1  HN11
       N1  HN12
       N1  HN13
       C1    O1
       C1    O2
  [ impropers ]
       C1    O2    O1   CA1

[ SM062 ]
; [(ethylsulfanyl)methyl]phosphonic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2580   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.0220   2
       CD    CG321 -0.5060   2
      HD1     HGA2  0.0900   2
      HD2     HGA2  0.0900   2
        P      PG1  1.4250   2
      O1P    OG311 -0.7410   2
      O2P    OG2P1 -0.8090   2
      O3P    OG2P1 -0.8090   2
     HO3P     HGP1  0.3600   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
       CD     P
        P   O1P
        P   O2P
        P   O3P
      O1P  HO3P

[ SM063 ]
; [(ethylsulfanyl)methyl]phosphonic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2550   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.1710   1
       CD    CG321 -0.4290   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
        P      PG2  1.8850   1
      O1P    OG2P1 -1.1300   1
      O2P    OG2P1 -1.1300   1
      O3P    OG2P1 -1.1300   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
       CD     P
        P   O1P
        P   O2P
        P   O3P

[ SM064 ]
; N-ethylbenzamide
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0040   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG    NG2S1 -0.4090   2
       HG     HGP1  0.2880   2
      CD2    CG2O1  0.3300   2
      OD2    OG2D1 -0.4600   2
       C1   CG2R61 -0.1430   2
       C2   CG2R61 -0.0060   2
       H2    HGR61  0.1150   2
       C6   CG2R61 -0.0060   2
       H6    HGR61  0.1150   2
       C3   CG2R61 -0.1150   2
       H3    HGR61  0.1150   2
       C5   CG2R61 -0.1150   2
       H5    HGR61  0.1150   2
       C4   CG2R61 -0.1150   2
       H4    HGR61  0.1150   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    NG
       NG    HG
       NG   CD2
      CD2   OD2
      CD2    C1
       C1    C2
       C1    C6
       C2    H2
       C2    C3
       C6    H6
       C6    C5
       C3    H3
       C3    C4
       C5    H5
       C5    C4
       C4    H4
  [ impropers ]
      CD2    C1    NG   OD2

[ SM065 ]
; 2,4-dimethyl-2,3-dihydro-1H-imidazole
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.0740   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51  0.0740   1
      ND1   NG2R52 -0.5190   1
      HD1     HGP2  0.4130   1
      CD2   CG2R51  0.0580   1
      HD2    HGR52  0.1810   1
      NE2   NG2R52 -0.5190   1
      HE2     HGP2  0.4130   1
      CE1   CG2R53  0.5080   1
      CAT    CG331 -0.0750   1
     HAT1     HGA3  0.0900   1
     HAT2     HGA3  0.0900   1
     HAT3     HGA3  0.0900   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
       CG   CD2
      ND1   HD1
      ND1   CE1
      CD2   HD2
      CD2   NE2
      NE2   HE2
      NE2   CE1
      CE1   CAT
      CAT  HAT1
      CAT  HAT2
      CAT  HAT3

[ SM066 ]
; 2-ethyl-1H-imidazole
  [ atoms ]
       CG   CG2R51  0.1400   1
       HG    HGR52  0.1300   1
      ND1   NG2R52 -0.5190   1
      HD1     HGP2  0.4130   1
      CD2   CG2R51  0.0580   1
      HD2    HGR52  0.1810   1
      NE2   NG2R52 -0.5190   1
      HE2     HGP2  0.4130   1
      CE1   CG2R53  0.5080   1
      CAT    CG321  0.0150   1
     HAT1     HGA2  0.0900   1
     HAT2     HGA2  0.0900   1
      CAU    CG331 -0.2700   1
     HAU1     HGA3  0.0900   1
     HAU2     HGA3  0.0900   1
     HAU3     HGA3  0.0900   1
  [ bonds ]
       CG    HG
       CG   ND1
       CG   CD2
      ND1   HD1
      ND1   CE1
      CD2   HD2
      CD2   NE2
      NE2   HE2
      NE2   CE1
      CE1   CAT
      CAT  HAT1
      CAT  HAT2
      CAT   CAU
      CAU  HAU1
      CAU  HAU2
      CAU  HAU3

[ SM067 ]
; 4-ethyl-2-methyl-1H-imidazole
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG2R51  0.1980   1
      ND1   NG2R50 -0.7150   1
      CD2   CG2R51 -0.0670   1
      HD2    HGR52  0.1090   1
      NE2   NG2R51 -0.4020   1
      HE2     HGP1  0.3100   1
      CE1   CG2R53  0.5670   1
      CAT    CG331 -0.2700   1
     HAT1     HGA3  0.0900   1
     HAT2     HGA3  0.0900   1
     HAT3     HGA3  0.0900   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
       CG   CD2
      ND1   CE1
      CD2   HD2
      CD2   NE2
      NE2   HE2
      NE2   CE1
      CE1   CAT
      CAT  HAT1
      CAT  HAT2
      CAT  HAT3

[ SM068 ]
; (2R)-2-(trimethylamino)propanamide
  [ atoms ]
     HAU3     HGA3  0.0900   1
      CAU    CG331 -0.2700   1
     HAU1     HGA3  0.0900   1
     HAU2     HGA3  0.0900   1
      CBW    CG314  0.2460   1
      HBW     HGP5  0.0900   1
      CBI    CG2O1  0.5810   1
      OAG    OG2D1 -0.4620   1
      NAD    NG2S2 -0.5700   1
     HAD1     HGP1  0.3130   1
     HAD2     HGP1  0.3130   1
      NCB    NG3P0 -0.5430   1
      CAA    CG334 -0.4060   1
     HAA1     HGP5  0.2500   1
     HAA2     HGP5  0.2500   1
     HAA3     HGP5  0.2500   1
      CAB    CG334 -0.4060   1
     HAB1     HGP5  0.2500   1
     HAB2     HGP5  0.2500   1
     HAB3     HGP5  0.2500   1
      CAC    CG334 -0.4060   1
     HAC1     HGP5  0.2500   1
     HAC2     HGP5  0.2500   1
     HAC3     HGP5  0.2500   1
  [ bonds ]
     HAU3   CAU
      CAU  HAU1
      CAU  HAU2
      CAU   CBW
      CBW   HBW
      CBW   CBI
      CBW   NCB
      CBI   OAG
      CBI   NAD
      NAD  HAD1
      NAD  HAD2
      NCB   CAA
      NCB   CAB
      NCB   CAC
      CAA  HAA1
      CAA  HAA2
      CAA  HAA3
      CAB  HAB1
      CAB  HAB2
      CAB  HAB3
      CAC  HAC1
      CAC  HAC2
      CAC  HAC3
  [ impropers ]
      CBI   CBW   NAD   OAG

[ SM069 ]
; ethane-1,1-diol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG311  0.3600   1
       HB     HGA1  0.0900   1
      OG1    OG311 -0.6360   1
      HG1     HGP1  0.4110   1
      OG2    OG311 -0.6360   1
      HG2     HGP1  0.4110   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB    HB
       CB   OG1
       CB   OG2
      OG1   HG1
      OG2   HG2

[ SM072 ]
; (4Z)-4-ethylidene-1,2-dimethyl-4,5-dihydro-1H-imidazol-5-one
  [ atoms ]
      CA1    CG331 -0.0700   1
       HA     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
       C1   CG2R53  0.2330   1
       N2   NG2R50 -0.6790   1
       N3   NG2R51 -0.0800   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.2880   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CG2    CG331 -0.2700   1
     HG21     HGA3  0.0900   1
     HG22     HGA3  0.0900   1
     HG23     HGA3  0.0900   1
      CA3    CG331 -0.1950   1
     HA31     HGA3  0.0900   1
     HA32     HGA3  0.0900   1
     HA33     HGA3  0.0900   1
  [ bonds ]
      CA1    HA
      CA1   HA2
      CA1   HA3
      CA1    C1
       C1    N2
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2    O2
       C2   CA2
      CA2   CB2
      CB2   HB2
      CB2   CG2
      CG2  HG21
      CG2  HG22
      CG2  HG23
      CA3  HA31
      CA3  HA32
      CA3  HA33
  [ impropers ]
       C2   CA2    N3    O2

[ SM073 ]
; (ethylsulfanyl)ethane
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG    CG321 -0.1140   2
      HG1     HGA2  0.0900   2
      HG2     HGA2  0.0900   2
       SD    SG311 -0.1310   2
       CE    CG321 -0.1150   2
      HE2     HGA2  0.0900   2
      HE1     HGA2  0.0900   2
       CZ    CG331 -0.2700   3
      HZ1     HGA3  0.0900   3
      HZ2     HGA3  0.0900   3
      HZ3     HGA3  0.0900   3
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE   HE2
       CE   HE1
       CE    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3

[ SM074 ]
; 1,2-difluoro-4-methylbenzene
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61  0.1340   2
      CD1   CG2R61 -0.1750   2
      HD1    HGR62  0.1500   2
      CD2   CG2R61 -0.0770   2
      HD2    HGR61  0.1150   2
      CE1   CG2R66  0.0850   2
      FE1     FGR1 -0.1380   2
      CE2   CG2R61 -0.1980   2
      HE2    HGR62  0.1710   2
       CZ   CG2R66  0.0690   2
       FZ     FGR1 -0.1360   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CD2   CE2
      CE1   FE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    FZ

[ SM075 ]
; 2-fluorobutanoic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2010   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG322 -0.0180   2
       HG     HGA6  0.0470   2
       CD    CG2O3  0.6440   2
       FG     FGA1 -0.2200   2
      OE1    OG2D2 -0.7160   2
      OE2    OG2D2 -0.7160   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG    CD
       CG    FG
       CD   OE1
       CD   OE2
  [ impropers ]
       CD   OE2   OE1    CG

[ SM077 ]
; N-ethyl-N-hydroxyformamide
  [ atoms ]
      HG3     HGA3  0.0900   1
       CG    CG331 -0.2230   1
      HG1     HGA3  0.0900   1
      HG2     HGA3  0.0900   1
       CD    CG321  0.0690   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
       NE    NG2S0 -0.2300   1
       CZ    CG2O1  0.4940   1
       HZ    HGR52  0.0130   1
       OH    OG2D1 -0.4770   1
       OZ    OG311 -0.3070   1
      HOZ     HGP1  0.2110   1
  [ bonds ]
      HG3    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    CZ
       NE    OZ
       CZ    HZ
       CZ    OH
       OZ   HOZ
  [ impropers ]
       CZ    NE    OH    HZ

[ SM079 ]
; 1-ethyl-2-fluorobenzene
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.1290   2
      CD1   CG2R66 -0.0310   2
      FD1     FGR1 -0.1380   2
      CD2   CG2R61 -0.1150   2
      HD2    HGR61  0.1150   2
      CE1   CG2R61 -0.1090   2
      HE1    HGR62  0.1490   2
      CE2   CG2R61 -0.1150   2
      HE2    HGR61  0.1150   2
       CZ   CG2R61 -0.1150   2
       HZ    HGR61  0.1150   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   FD1
      CD1   CE1
      CD2   HD2
      CD2   CE2
      CE1   HE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    HZ

[ SM080 ]
; 6-fluoro-3-methyl-1H-indole
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51 -0.0030   1
      CD1   CG2R51 -0.0910   1
      HD1    HGR52  0.1350   1
      CD2   CG2RC0  0.1450   1
      NE1   NG2R51 -0.3600   1
      HE1     HGP1  0.3180   1
      CE2   CG2RC0  0.1630   1
      CE3   CG2R61 -0.3830   1
      HE3    HGR61  0.2250   1
      CZ2   CG2R61 -0.1870   1
      HZ2    HGR62  0.1460   1
      CZ3   CG2R61 -0.2900   1
      HZ3    HGR62  0.2180   1
      CH2   CG2R66  0.1460   1
      FAP     FGR1 -0.1820   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CE3   CZ3
      CZ2   HZ2
      CZ2   CH2
      CZ3   HZ3
      CZ3   CH2
      CH2   FAP

[ SM081 ]
; 5-fluoro-3-methyl-1H-indole
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51 -0.0000   1
      CD1   CG2R51 -0.0550   1
      HD1    HGR52  0.1370   1
      CD2   CG2RC0 -0.0040   1
      NE1   NG2R51 -0.4240   1
      HE1     HGP1  0.3230   1
      CE2   CG2RC0  0.3200   1
      CE3   CG2R61 -0.2630   1
      HE3    HGR62  0.1910   1
      CZ2   CG2R61 -0.2870   1
      HZ2    HGR61  0.1830   1
      CZ3   CG2R66  0.0630   1
      FZ3     FGR1 -0.1830   1
      CH2   CG2R61 -0.1920   1
      HH2    HGR62  0.1910   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CE3   CZ3
      CZ2   HZ2
      CZ2   CH2
      CZ3   FZ3
      CZ3   CH2
      CH2   HH2

[ SM082 ]
; 2-ethylfuran
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1150   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG2R51  0.1860   1
      CD2   CG2R51 -0.2870   1
      HD2    HGR51  0.1910   1
      OD1   OG2R50 -0.2690   1
      CE2   CG2R51 -0.2920   1
      HE2    HGR51  0.2040   1
      CE1   CG2R51  0.0630   1
      HE1    HGR52  0.1390   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
       CG   OD1
      CD2   HD2
      CD2   CE2
      OD1   CE1
      CE2   HE2
      CE2   CE1
      CE1   HE1

[ SM083 ]
; 2-fluoro-2-methylpropane
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG322  0.2650   2
      FG3     FGA1 -0.2650   2
      CG1    CG331 -0.2700   2
     HG11     HGA3  0.0900   2
     HG12     HGA3  0.0900   2
     HG13     HGA3  0.0900   2
      CG2    CG331 -0.2700   2
     HG21     HGA3  0.0900   2
     HG22     HGA3  0.0900   2
     HG23     HGA3  0.0900   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   FG3
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1  HG12
      CG1  HG13
      CG2  HG21
      CG2  HG22
      CG2  HG23

[ SM084 ]
; (2R,3S,4R,5R)-2-methyl-5-[(1Z)-1-(methylimino)ethyl]sulfanyloxolane-3,4-diol
  [ atoms ]
      H53     HGA3  0.0900   1
       C5    CG331 -0.0660   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
       N2    NG2D1 -0.6680   1
       C6   CG2D1O  0.4360   1
       C7    CG331 -0.1790   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       S1    SG311 -0.1500   1
       C8   CG3C51  0.1030   1
       H8     HGA1  0.0640   1
       O3   OG3C51 -0.3480   1
       C9   CG3C51  0.1190   1
       H9     HGA1  0.0900   1
       O1    OG311 -0.5650   1
      HO1     HGP1  0.4200   1
      C10   CG3C51  0.1160   1
      H10     HGA1  0.0900   1
       O2    OG311 -0.6490   1
      HO2     HGP1  0.4200   1
      C11   CG3C51  0.1370   1
      H11     HGA1  0.0900   1
      C12    CG331 -0.2700   1
     H121     HGA3  0.0900   1
     H122     HGA3  0.0900   1
     H123     HGA3  0.0900   1
  [ bonds ]
      H53    C5
       C5   H51
       C5   H52
       C5    N2
       N2    C6
       C6    C7
       C6    S1
       C7   H71
       C7   H72
       C7   H73
       S1    C8
       C8    H8
       C8    O3
       C8    C9
       O3   C11
       C9    H9
       C9    O1
       C9   C10
       O1   HO1
      C10   H10
      C10    O2
      C10   C11
       O2   HO2
      C11   H11
      C11   C12
      C12  H121
      C12  H122
      C12  H123
  [ impropers ]
       C6    C7    N2    S1

[ SM085 ]
; (Z)-methyl[1-(methylsulfanyl)ethylidene]amine
  [ atoms ]
       C5    CG331 -0.0660   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
       N2    NG2D1 -0.6680   1
       C6   CG2D1O  0.4360   1
       C7    CG331 -0.1790   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
       S1    SG311 -0.1500   1
       C8    CG331 -0.1830   1
       H8     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
  [ bonds ]
       C5   H51
       C5   H52
       C5   H53
       C5    N2
       N2    C6
       C6    C7
       C6    S1
       C7   H71
       C7   H72
       C7   H73
       S1    C8
       C8    H8
       C8   H82
       C8   H83
  [ impropers ]
       C6    C7    N2    S1

[ SM086 ]
; N''-ethoxyguanidine
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB2     HGA3  0.0900   1
      HB1     HGA3  0.0900   1
       CG    CG321  0.0400   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
       OD    OG301 -0.2180   1
       NE    NG2D1 -0.5720   1
       CZ    CG2N1  0.7040   1
      NH2    NG321 -0.8410   1
     HH21   HGPAM2  0.3870   1
     HH22   HGPAM2  0.3870   1
      NH1    NG321 -0.8410   1
     HH12   HGPAM2  0.3870   1
     HH11   HGPAM2  0.3870   1
  [ bonds ]
      HB3    CB
       CB   HB2
       CB   HB1
       CB    CG
       CG   HG1
       CG   HG2
       CG    OD
       OD    NE
       NE    CZ
       CZ   NH2
       CZ   NH1
      NH2  HH21
      NH2  HH22
      NH1  HH12
      NH1  HH11
  [ impropers ]
       CZ   NH2   NH1    NE

[ SM087 ]
; (2S)-2-hydroxypropanamide
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG    CG311  0.2020   1
       HG     HGA1  0.0900   1
      OG1    OG311 -0.5910   1
      HG1     HGP1  0.3960   1
       CD    CG2O1  0.3850   1
      OE1    OG2D1 -0.5130   1
      NE2    NG2S2 -0.6630   1
     HE21     HGP1  0.3470   1
     HE22     HGP1  0.3470   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   OG1
       CG    CD
      OG1   HG1
       CD   OE1
       CD   NE2
      NE2  HE21
      NE2  HE22
  [ impropers ]
       CD    CG   NE2   OE1

[ SM088 ]
; N-hydroxypropanamide
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG    CG321 -0.0710   2
      HG2     HGA2  0.0900   2
      HG1     HGA2  0.0900   2
       CD    CG2O1  0.4620   2
      OE1    OG2D1 -0.4540   2
      NE2    NG2S1 -0.3850   2
       HE     HGP1  0.3380   2
       OZ    OG311 -0.3980   2
       HZ     HGP1  0.3280   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG2
       CG   HG1
       CG    CD
       CD   OE1
       CD   NE2
      NE2    HE
      NE2    OZ
       OZ    HZ
  [ impropers ]
       CD    CG   NE2   OE1

[ SM089 ]
; 4-ethyl-1-methyl-2,3-dihydro-1H-imidazole
  [ atoms ]
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321  0.0040   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG2R51  0.1310   1
      ND1   NG2R52 -0.4860   1
      HD1     HGP2  0.4070   1
      CD2   CG2R51  0.1080   1
      HD2    HGR52  0.1420   1
      CE1   CG2R53  0.3370   1
      HE1    HGR53  0.1850   1
      NE2   NG2R52 -0.4860   1
       CZ    CG334  0.2080   1
      HZ1     HGA3  0.0900   1
      HZ2     HGA3  0.0900   1
      HZ3     HGA3  0.0900   1
  [ bonds ]
      HA1    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
       CG   CD2
      ND1   HD1
      ND1   CE1
      CD2   HD2
      CD2   NE2
      CE1   HE1
      CE1   NE2
      NE2    CZ
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3

[ SM090 ]
; (5-ethyl-1H-imidazol-1-yl)phosphonic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0880   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG2R51 -0.1770   1
      CD2   CG2R51 -0.0270   1
      HD2    HGR52  0.1300   1
      ND1   NG2R51 -0.1180   1
        P      PG2  1.4050   1
      O1P    OG2P1 -0.9390   1
      O2P    OG2P1 -0.9390   1
      O3P    OG2P1 -0.9390   1
      CE1   CG2R53  0.2530   1
      HE1    HGR52  0.1680   1
      NE2   NG2R50 -0.9090   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
       CG   ND1
      CD2   HD2
      CD2   NE2
      ND1     P
      ND1   CE1
        P   O1P
        P   O2P
        P   O3P
      CE1   HE1
      CE1   NE2

[ SM091 ]
; 5-ethyl-1H-1,2,3-triazole
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321  0.0110   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG2R51 -0.2790   1
      ND1   NG2R51  0.2370   1
      HD1     HGP1  0.2560   1
      CD2   CG2R51  0.2750   1
      HD2    HGR52  0.0770   1
      NE1   NG2R50 -0.3450   1
      NE2   NG2R50 -0.4120   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
       CG   CD2
      ND1   HD1
      ND1   NE1
      CD2   HD2
      CD2   NE2
      NE1   NE2

[ SM092 ]
; 4-methylaniline
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61 -0.0000   2
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   2
      HD2    HGR61  0.1150   2
      CE1   CG2R61 -0.1260   2
      HE1    HGR61  0.1150   2
      CE2   CG2R61 -0.1250   2
      HE2    HGR61  0.1150   2
       CZ   CG2R61  0.1250   2
       NH    NG2S3 -0.8020   2
      HH1     HGP4  0.3490   2
      HH2     HGP4  0.3490   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CD2   CE2
      CE1   HE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    NH
       NH   HH1
       NH   HH2
  [ impropers ]
       NH   HH2   HH1    CZ

[ SM093 ]
; (1R)-1-(methylsulfanyl)ethan-1-ol
  [ atoms ]
       CB    CG331 -0.1620   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
        S    SG311 -0.2040   1
      CAH    CG311  0.1960   1
      HAH     HGA1  0.0900   1
      OAI    OG311 -0.5650   1
      HAI     HGP1  0.3750   1
      CAJ    CG331 -0.2700   1
     HAJ1     HGA3  0.0900   1
     HAJ2     HGA3  0.0900   1
     HAJ3     HGA3  0.0900   1
  [ bonds ]
       CB   HB1
       CB   HB2
       CB   HB3
       CB     S
        S   CAH
      CAH   HAH
      CAH   OAI
      CAH   CAJ
      OAI   HAI
      CAJ  HAJ1
      CAJ  HAJ2
      CAJ  HAJ3

[ SM094 ]
; (1R)-1-(1H-indol-3-yl)ethan-1-ol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG311  0.1520   1
       HB     HGA1  0.0900   1
       OH    OG311 -0.6320   1
       HH     HGP1  0.3920   1
       CG   CG2R51 -0.0680   1
      CD1   CG2R51 -0.0770   1
      HD1    HGR52  0.1480   1
      CD2   CG2RC0  0.0800   1
      NE1   NG2R51 -0.3930   1
      HE1     HGP1  0.3190   1
      CE2   CG2RC0  0.2710   1
      CE3   CG2R61 -0.2840   1
      HE3    HGR61  0.1770   1
      CZ2   CG2R61 -0.2510   1
      HZ2    HGR61  0.1660   1
      CZ3   CG2R61 -0.2610   1
      HZ3    HGR61  0.1810   1
      CH2   CG2R61 -0.1850   1
      HH2    HGR61  0.1750   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB    HB
       CB    OH
       CB    CG
       OH    HH
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CE3   CZ3
      CZ2   HZ2
      CZ2   CH2
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2

[ SM096 ]
; ethyl(propan-2-yl)amine
  [ atoms ]
       CZ    CG331 -0.2100   1
      HZ1     HGA3  0.0900   1
      HZ2     HGA3  0.0900   1
      HZ3     HGA3  0.0900   1
       CT    CG324  0.1220   1
      HT1     HGA2  0.0900   1
      HT2     HGA2  0.0900   1
       NH    NG3P2 -0.4020   1
      HH1     HGP2  0.3130   1
      HH2     HGP2  0.3130   1
       CI    CG314  0.2420   1
       HI     HGA1  0.0900   1
      CK1    CG331 -0.2290   1
     HK11     HGA3  0.0900   1
     HK12     HGA3  0.0900   1
     HK13     HGA3  0.0900   1
      CK2    CG331 -0.2290   1
     HK21     HGA3  0.0900   1
     HK22     HGA3  0.0900   1
     HK23     HGA3  0.0900   1
  [ bonds ]
       CZ   HZ1
       CZ   HZ2
       CZ   HZ3
       CZ    CT
       CT   HT1
       CT   HT2
       CT    NH
       NH   HH1
       NH   HH2
       NH    CI
       CI    HI
       CI   CK1
       CI   CK2
      CK1  HK11
      CK1  HK12
      CK1  HK13
      CK2  HK21
      CK2  HK22
      CK2  HK23

[ SM097 ]
; 2-methyl-2,3-dihydro-1H-indene
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB   CG3C51 -0.0900   1
       HB     HGA1  0.0900   1
      CG1   CG3C52 -0.1800   1
     HG11     HGA2  0.0900   1
     HG12     HGA2  0.0900   1
      CG2   CG3C52 -0.1800   1
     HG21     HGA2  0.0900   1
     HG22     HGA2  0.0900   1
      CD1   CG2RC0  0.1230   1
      CD2   CG2RC0  0.1250   1
      CE1   CG2R61 -0.3280   1
      HE1    HGR61  0.1860   1
      CE2   CG2R61 -0.3280   1
      HE2    HGR61  0.1860   1
      CH1   CG2R61 -0.1410   1
      HH1    HGR61  0.1590   1
      CH2   CG2R61 -0.1410   1
      HH2    HGR61  0.1590   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB    HB
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1  HG12
      CG1   CD1
      CG2  HG21
      CG2  HG22
      CG2   CD2
      CD1   CD2
      CD1   CE1
      CD2   CE2
      CE1   HE1
      CE1   CH1
      CE2   HE2
      CE2   CH2
      CH1   HH1
      CH1   CH2
      CH2   HH2

[ SM098 ]
; 4-[(E)-(ethylimino)methyl]-2,5-dimethylpyridin-3-olate
  [ atoms ]
      HD3     HGA3  0.0900   1
       CD    CG331 -0.2700   1
      HD1     HGA3  0.0900   1
      HD2     HGA3  0.0900   1
       CE    CG321  0.1170   1
      HE1     HGA2  0.0900   1
      HE2     HGA2  0.0900   1
       NZ    NG2D1 -0.4670   1
      C4A   CG2DC1 -0.1610   1
      H4A     HGA4  0.1390   1
       C4   CG2R61  0.3050   1
       C3   CG2R61  0.0750   1
       O3    OG311 -0.5320   1
      HO3     HGP1  0.4200   1
       C2   CG2R61  0.3270   1
      C2A    CG331 -0.3230   1
     H2A1     HGA3  0.1120   1
     H2A2     HGA3  0.0930   1
     H2A3     HGA3  0.0890   1
       N1   NG2R60 -0.5820   1
       C6   CG2R61  0.0770   1
       H6    HGR62  0.1210   1
       C5   CG2R61  0.0100   1
      C5A    CG331 -0.2700   1
     H5A1     HGA3  0.0900   1
     H5A2     HGA3  0.0900   1
     H5A3     HGA3  0.0900   1
  [ bonds ]
      HD3    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   C4A
      C4A   H4A
      C4A    C4
       C4    C3
       C4    C5
       C3    O3
       C3    C2
       O3   HO3
       C2   C2A
       C2    N1
      C2A  H2A1
      C2A  H2A2
      C2A  H2A3
       N1    C6
       C6    H6
       C6    C5
       C5   C5A
      C5A  H5A1
      C5A  H5A2
      C5A  H5A3
  [ impropers ]
      C4A    C4    NZ   H4A

[ SM099 ]
; (ethylsulfanyl)(pyridin-3-yl)methanone
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0430   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.0770   1
       C7    CG2O2  0.2340   1
       O7    OG2D1 -0.3910   1
       C3   CG2R61  0.0560   1
       C2   CG2R61  0.1770   1
       H2    HGR62  0.0750   1
       C4   CG2R61 -0.0600   1
       H4    HGR61  0.1150   1
       N1   NG2R60 -0.5640   1
       C5   CG2R61 -0.1160   1
       H5    HGR61  0.1150   1
       C6   CG2R61  0.1860   1
       H6    HGR62  0.1130   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    C7
       C7    O7
       C7    C3
       C3    C2
       C3    C4
       C2    H2
       C2    N1
       C4    H4
       C4    C5
       N1    C6
       C5    H5
       C5    C6
       C6    H6
  [ impropers ]
       C7    C3    O7    SG

[ SM100 ]
; (2E)-N-pentylbut-2-enamide
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0320   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2S1 -0.4020   5
       HZ     HGP1  0.2570   5
       CH    CG2O1  0.3780   5
       OH    OG2D1 -0.5550   5
       CX   CG2DC1  0.0500   5
       HX     HGA4  0.1440   5
       CY   CG2DC1 -0.1270   5
       HY     HGA4  0.1070   5
      CH3    CG331 -0.2700   6
     HH31     HGA3  0.0900   6
     HH32     HGA3  0.0900   6
     HH33     HGA3  0.0900   6
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ    CH
       CH    OH
       CH    CX
       CX    HX
       CX    CY
       CY    HY
       CY   CH3
      CH3  HH31
      CH3  HH32
      CH3  HH33
  [ impropers ]
       CH    CX    NZ    OH

[ SM101 ]
; pentylcarbamic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG321 -0.0460   5
      HE1     HGA2  0.0900   5
      HE2     HGA2  0.0900   5
       NZ    NG2S1 -0.6600   5
       HZ     HGP1  0.1910   5
       CX    CG2O3  0.7770   5
      OQ1    OG2D2 -0.7210   5
      OQ2    OG2D2 -0.7210   5
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ    CX
       CX   OQ1
       CX   OQ2
  [ impropers ]
       CX   OQ1   OQ2    NZ

[ SM102 ]
; (2E)-2-(methyliminiumyl)propanoate
  [ atoms ]
      HE3     HGA3  0.0900   1
       CE    CG331 -0.1110   1
      HE1     HGA3  0.0900   1
      HE2     HGA3  0.0900   1
       NZ    NG2D1 -0.7060   1
      CX1   CG2DC1  0.3360   1
       C1    CG331 -0.3560   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      CX2    CG2O3  0.7770   1
       O1    OG2D2 -0.7400   1
       O2    OG2D2 -0.7400   1
  [ bonds ]
      HE3    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   CX1
      CX1    C1
      CX1   CX2
       C1   H11
       C1   H12
       C1   H13
      CX2    O1
      CX2    O2
  [ impropers ]
      CX1   CX2    C1    NZ
      CX2    O2    O1   CX1

[ SM103 ]
; 1-(2-aminophenyl)propan-1-one
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1900   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG2O5  0.3100   2
       OG    OG2D3 -0.3900   2
       CD   CG2R61  0.0110   2
      CE2   CG2R61  0.1560   2
      NE2    NG2S3 -0.7630   2
     HE21     HGP4  0.3430   2
     HE22     HGP4  0.3430   2
      CE1   CG2R61 -0.1150   2
      HE1    HGR61  0.1150   2
      CZ2   CG2R61 -0.1150   2
      HZ2    HGR61  0.1150   2
      CZ1   CG2R61 -0.1150   2
      HZ1    HGR61  0.1150   2
       CH   CG2R61 -0.1150   2
       HH    HGR61  0.1150   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG    OG
       CG    CD
       CD   CE2
       CD   CE1
      CE2   NE2
      CE2   CZ2
      NE2  HE21
      NE2  HE22
      CE1   HE1
      CE1   CZ1
      CZ2   HZ2
      CZ2    CH
      CZ1   HZ1
      CZ1    CH
       CH    HH
  [ impropers ]
       CG    CD    CB    OG
      NE2  HE22  HE21   CE2

[ SM104 ]
; propane-2-thiol
  [ atoms ]
      H53     HGA3  0.0900   1
       C5    CG331 -0.2700   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
       C6    CG311  0.0750   1
       H6     HGA1  0.0900   1
       S6    SG311 -0.2890   1
      HS6     HGP3  0.1240   1
       C7    CG331 -0.2700   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
  [ bonds ]
      H53    C5
       C5   H51
       C5   H52
       C5    C6
       C6    H6
       C6    S6
       C6    C7
       S6   HS6
       C7   H71
       C7   H72
       C7   H73

[ SM105 ]
; 2-methylpropane-2-thiol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG301  0.1070   2
      SG3    SG311 -0.2790   2
      HG3     HGP3  0.1140   2
      CG2    CG331 -0.2410   2
     HG23     HGA3  0.0900   2
     HG21     HGA3  0.0900   2
     HG22     HGA3  0.0900   2
      CG1    CG331 -0.2410   2
     HG11     HGA3  0.0900   2
     HG12     HGA3  0.0900   2
     HG13     HGA3  0.0900   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   SG3
       CB   CG2
       CB   CG1
      SG3   HG3
      CG2  HG23
      CG2  HG21
      CG2  HG22
      CG1  HG11
      CG1  HG12
      CG1  HG13

[ SM106 ]
; 2-methylpropanal
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG    CG311  0.0100   2
       HG     HGA1  0.0900   2
      CD1    CG331 -0.2250   2
     HD11     HGA3  0.0900   2
     HD12     HGA3  0.0900   2
     HD13     HGA3  0.0900   2
      CD2    CG2O4  0.1580   2
      HD2    HGR52  0.0740   2
       OE    OG2D1 -0.3770   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1  HD13
      CD2   HD2
      CD2    OE
  [ impropers ]
      CD2    CG    OE   HD2

[ SM107 ]
; 1-fluoro-2-methylpropane
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB2     HGA3  0.0900   1
      HB1     HGA3  0.0900   1
       CG    CG311  0.0080   2
       HG     HGA1  0.0900   2
      CD1    CG322 -0.1710   2
     HD11     HGA6  0.1410   2
     HD12     HGA6  0.1410   2
       F1     FGA1 -0.2090   2
      CD2    CG331 -0.2700   2
     HD21     HGA3  0.0900   2
     HD22     HGA3  0.0900   2
     HD23     HGA3  0.0900   2
  [ bonds ]
      HB3    CB
       CB   HB2
       CB   HB1
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1  HD11
      CD1  HD12
      CD1    F1
      CD2  HD21
      CD2  HD22
      CD2  HD23

[ SM108 ]
; 2,5-dimethyl-4-[(E)-(methylimino)methyl]pyridin-3-olate
  [ atoms ]
      HE3     HGA3  0.0900   1
       CE    CG331  0.0300   1
      HE1     HGA3  0.0900   1
      HE2     HGA3  0.0900   1
       NZ    NG2D1 -0.5070   1
      C4P   CG2DC1 -0.0320   1
      H4P     HGA4  0.1050   1
       C4   CG2R61  0.2340   1
       C3   CG2R61  0.0500   1
       O3    OG311 -0.4950   1
      HO3     HGP1  0.3820   1
       C2   CG2R61  0.3020   1
      C2P    CG331 -0.2700   1
     H2P1     HGA3  0.0900   1
     H2P2     HGA3  0.0900   1
     H2P3     HGA3  0.0900   1
       N1   NG2R60 -0.5770   1
       C6   CG2R61  0.0740   1
       H6    HGR62  0.0990   1
       C5   CG2R61  0.0650   1
      C5P    CG331 -0.2700   1
     H5P1     HGA3  0.0900   1
     H5P2     HGA3  0.0900   1
     H5P3     HGA3  0.0900   1
  [ bonds ]
      HE3    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   C4P
      C4P   H4P
      C4P    C4
       C4    C3
       C4    C5
       C3    O3
       C3    C2
       O3   HO3
       C2   C2P
       C2    N1
      C2P  H2P1
      C2P  H2P2
      C2P  H2P3
       N1    C6
       C6    H6
       C6    C5
       C5   C5P
      C5P  H5P1
      C5P  H5P2
      C5P  H5P3
  [ impropers ]
      C4P    C4    NZ   H4P

[ SM109 ]
; 3-methylbutanoic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG311 -0.0900   1
       HB     HGA1  0.0900   1
      CG2    CG331 -0.2700   1
     HG21     HGA3  0.0900   1
     HG22     HGA3  0.0900   1
     HG23     HGA3  0.0900   1
      CG1    CG321 -0.4040   1
     HG12     HGA2  0.0900   1
     HG11     HGA2  0.0900   1
       CD    CG2O3  0.6940   1
      OE1    OG2D2 -0.7350   1
      OE2    OG2D2 -0.7350   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB    HB
       CB   CG2
       CB   CG1
      CG2  HG21
      CG2  HG22
      CG2  HG23
      CG1  HG12
      CG1  HG11
      CG1    CD
       CD   OE1
       CD   OE2
  [ impropers ]
       CD   OE2   OE1   CG1

[ SM110 ]
; 2-methylpropanal
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG311  0.0440   1
       HB     HGA1  0.0900   1
      CG1    CG2O4  0.1400   1
     HG11    HGR52  0.0880   1
      OG1    OG2D1 -0.3910   1
      CG2    CG331 -0.2410   1
     HG21     HGA3  0.0900   1
     HG22     HGA3  0.0900   1
     HG23     HGA3  0.0900   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB    HB
       CB   CG1
       CB   CG2
      CG1  HG11
      CG1   OG1
      CG2  HG21
      CG2  HG22
      CG2  HG23
  [ impropers ]
      CG1    CB   OG1  HG11

[ SM111 ]
; (2S)-N-methyl-2-(methylsulfanyl)propanamide
  [ atoms ]
      HE3     HGA3  0.0900   1
       CE    CG331 -0.1100   1
      HE1     HGA3  0.0900   1
      HE2     HGA3  0.0900   1
       NZ    NG2S1 -0.4700   1
       HZ     HGP1  0.3100   1
      C23    CG2O1  0.5100   1
      O33    OG2D1 -0.5100   1
      C21    CG311 -0.0400   2
      H21     HGA1  0.0900   2
      C22    CG331 -0.2700   2
     H221     HGA3  0.0900   2
     H222     HGA3  0.0900   2
     H223     HGA3  0.0900   2
      S20    SG311 -0.1000   2
      C19    CG331 -0.2200   2
     H191     HGA3  0.0900   2
     H192     HGA3  0.0900   2
     H193     HGA3  0.0900   2
  [ bonds ]
      HE3    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ    HZ
       NZ   C23
      C23   O33
      C23   C21
      C21   H21
      C21   C22
      C21   S20
      C22  H221
      C22  H222
      C22  H223
      S20   C19
      C19  H191
      C19  H192
      C19  H193
  [ impropers ]
      C23   C21    NZ   O33

[ SM112 ]
; (ethylsulfanyl)methanol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0480   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.2110   1
       CD    CG321  0.0730   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
       OE    OG311 -0.5720   1
       HE     HGP1  0.3980   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
       CD    OE
       OE    HE

[ SM113 ]
; (R)-(2,2-dimethylpropyl)(methyl)-lambda3-sulfanol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG301 -0.0000   1
      CG1    CG331 -0.2700   1
     HG13     HGA3  0.0900   1
     HG11     HGA3  0.0900   1
     HG12     HGA3  0.0900   1
      CG2    CG331 -0.2700   1
     HG21     HGA3  0.0900   1
     HG22     HGA3  0.0900   1
     HG23     HGA3  0.0900   1
       CG    CG321 -0.0410   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
       SD    SG3O3  0.2610   1
       OE    OG2P1 -0.5050   1
       CE    CG331 -0.1650   1
      HE1     HGA3  0.0900   1
      HE2     HGA3  0.0900   1
      HE3     HGA3  0.0900   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   CG1
       CB   CG2
       CB    CG
      CG1  HG13
      CG1  HG11
      CG1  HG12
      CG2  HG21
      CG2  HG22
      CG2  HG23
       CG   HG1
       CG   HG2
       CG    SD
       SD    OE
       SD    CE
       CE   HE1
       CE   HE2
       CE   HE3

[ SM116 ]
; (2E)-2-(ethylimino)propanoate
  [ atoms ]
      HD3     HGA3  0.0900   1
       CD    CG331 -0.2700   1
      HD1     HGA3  0.0900   1
      HD2     HGA3  0.0900   1
       CE    CG321 -0.0190   1
      HE1     HGA2  0.0900   1
      HE2     HGA2  0.0900   1
       NZ    NG2D1 -0.6930   1
      CX1   CG2DC1  0.3400   1
       C1    CG331 -0.3410   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      CX2    CG2O3  0.7610   1
       O1    OG2D2 -0.7490   1
       O2    OG2D2 -0.7490   1
  [ bonds ]
      HD3    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   CX1
      CX1    C1
      CX1   CX2
       C1   H11
       C1   H12
       C1   H13
      CX2    O1
      CX2    O2
  [ impropers ]
      CX1   CX2    C1    NZ
      CX2    O2    O1   CX1

[ SM117 ]
; 3-(ethylsulfanyl)-3-oxopropanoic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1720   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
      SAI    SG311 -0.2020   1
      CAK    CG2O2  0.7120   1
      OAC    OG2D1 -0.4850   1
      CAG    CG321 -0.4540   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
      CAJ    CG2O3  0.5690   1
      OAE    OG2D2 -0.6640   1
      OAB    OG2D2 -0.6640   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB   SAI
      SAI   CAK
      CAK   OAC
      CAK   CAG
      CAG   HG1
      CAG   HG2
      CAG   CAJ
      CAJ   OAE
      CAJ   OAB
  [ impropers ]
      CAK   CAG   OAC   SAI
      CAJ   OAB   OAE   CAG

[ SM118 ]
; 2,3-Dimethyl-5-methylideneimidazol-4-one
  [ atoms ]
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.0700   1
       HA     HGA3  0.0900   1
       C1   CG2R53  0.2330   1
       N2   NG2R50 -0.6790   1
       N3   NG2R51 -0.0800   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.4660   1
      CB2   CG2DC3 -0.5930   1
     HB21     HGA5  0.2300   1
     HB22     HGA5  0.2300   1
      CA3    CG331 -0.1950   1
     HA31     HGA3  0.0900   1
     HA32     HGA3  0.0900   1
     HA33     HGA3  0.0900   1
  [ bonds ]
      HA1    CA
      HA2    CA
       CA    HA
       CA    C1
       C1    N2
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2    O2
       C2   CA2
      CA2   CB2
      CB2  HB21
      CB2  HB22
      CA3  HA31
      CA3  HA32
      CA3  HA33
  [ impropers ]
       C2   CA2    N3    O2

[ SM121 ]
; (ethylsulfanyl)methanol
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG    CG321 -0.0350   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
       SD    SG311 -0.2400   1
       CE    CG321  0.0910   1
      HE1     HGA2  0.0900   1
      HE2     HGA2  0.0900   1
       OZ    OG311 -0.5740   1
       HZ     HGP1  0.3980   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE    OZ
       OZ    HZ

[ SM122 ]
; 5-ethyl-1-methyl-2,3-dihydro-1H-imidazole
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0200   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1630   2
      ND1   NG2R52 -0.4460   2
       CM    CG334  0.1730   2
      HM1     HGA3  0.0900   2
      HM2     HGA3  0.0900   2
      HM3     HGA3  0.0900   2
      CD2   CG2R51  0.0890   2
      HD2    HGR52  0.1690   2
      CE1   CG2R53  0.3230   2
      HE1    HGR53  0.1920   2
      NE2   NG2R52 -0.5350   2
      HE2     HGP2  0.4420   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
       CG   CD2
      ND1    CM
      ND1   CE1
       CM   HM1
       CM   HM2
       CM   HM3
      CD2   HD2
      CD2   NE2
      CE1   HE1
      CE1   NE2
      NE2   HE2

[ SM123 ]
; 5-ethyl-1-methyl-1H-imidazole
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0410   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG2R51 -0.3060   1
      ND1   NG2R51 -0.0380   1
       CM    CG331 -0.0440   1
      HM1     HGA3  0.0900   1
      HM2     HGA3  0.0900   1
      HM3     HGA3  0.0900   1
      CD2   CG2R51  0.2180   1
      HD2    HGR52  0.1020   1
      CE1   CG2R53  0.2400   1
      HE1    HGR52  0.0970   1
      NE2   NG2R50 -0.6780   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
       CG   CD2
      ND1    CM
      ND1   CE1
       CM   HM1
       CM   HM2
       CM   HM3
      CD2   HD2
      CD2   NE2
      CE1   HE1
      CE1   NE2

[ SM124 ]
; methyl(pentyl)amine
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG    CG321 -0.1800   1
      HG1     HGA2  0.0900   1
      HG2     HGA2  0.0900   1
       CD    CG321 -0.1230   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
       CE    CG324  0.1780   1
      HE1     HGA2  0.0900   1
      HE2     HGA2  0.0900   1
       NZ    NG3P2 -0.4720   1
      HZ1     HGP2  0.3370   1
      HZ2     HGP2  0.3370   1
       CM    CG334  0.1130   1
     HCM1     HGA3  0.0900   1
     HCM3     HGA3  0.0900   1
     HCM2     HGA3  0.0900   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   HZ1
       NZ   HZ2
       NZ    CM
       CM  HCM1
       CM  HCM3
       CM  HCM2

[ SM125 ]
; (4-ethyl-1H-imidazol-1-yl)phosphonic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2050   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51  0.1600   2
      ND1   NG2R50 -0.8860   2
      CD2   CG2R51 -0.1210   2
      HD2    HGR52  0.1590   2
      CE1   CG2R53  0.2680   2
      HE1    HGR52  0.1810   2
      NE2   NG2R51 -0.3140   2
        P      PG2  1.5390   2
      O1P    OG2P1 -0.9870   2
      O2P    OG2P1 -0.9870   2
      O3P    OG2P1 -0.9870   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
       CG   CD2
      ND1   CE1
      CD2   HD2
      CD2   NE2
      CE1   HE1
      CE1   NE2
      NE2     P
        P   O1P
        P   O2P
        P   O3P

[ SM126 ]
; 4-methyl-2-nitrobenzen-1-olate
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61  0.0440   1
      CD1   CG2R61 -0.2510   1
      HD1    HGR61  0.1680   1
      CD2   CG2R61  0.0440   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61  0.2750   1
       NN    NG2O1  0.2150   1
      ON1    OG2N1 -0.2880   1
      ON2    OG2N1 -0.2880   1
      CE2   CG2R61 -0.1100   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.1260   1
       OH    OG311 -0.5080   1
       HH     HGP1  0.3430   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CD2   CE2
      CE1    NN
      CE1    CZ
       NN   ON1
       NN   ON2
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH    HH

[ SM127 ]
; N-[(1E)-1-[(4Z)-4-ethylidene-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]ethylidene]acetamide
  [ atoms ]
       CL    CG331 -0.2700   1
      HL1     HGA3  0.0900   1
      HL2     HGA3  0.0900   1
      HL3     HGA3  0.0900   1
      CLP    CG2O1  0.5100   2
       OL    OG2D1 -0.5100   2
       N1    NG2D1 -0.4100   3
      CA1   CG2DC1  0.4420   3
      CB1    CG331 -0.1480   3
     HB11     HGA3  0.0900   3
     HB12     HGA3  0.0900   3
     HB13     HGA3  0.0900   3
       C1   CG2R53  0.2080   3
       N2   NG2R50 -0.5410   3
       N3   NG2R51 -0.0800   3
       C2   CG2R53  0.4070   3
       O2    OG2D1 -0.4890   3
      CA2   CG251O  0.2210   3
      CB2   CG2DC1 -0.1050   3
      HB2     HGA4  0.1500   3
      CG2    CG331 -0.2700   3
      H01     HGA3  0.0900   3
      H02     HGA3  0.0900   3
      H03     HGA3  0.0900   3
      CA3    CG331 -0.1950   3
       H1     HGA3  0.0900   3
       H2     HGA3  0.0900   3
       H3     HGA3  0.0900   3
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP    N1
       N1   CA1
      CA1   CB1
      CA1    C1
      CB1  HB11
      CB1  HB12
      CB1  HB13
       C1    N2
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2    O2
       C2   CA2
      CA2   CB2
      CB2   HB2
      CB2   CG2
      CG2   H01
      CG2   H02
      CG2   H03
      CA3    H1
      CA3    H2
      CA3    H3
  [ impropers ]
      CLP    CL    N1    OL
      CA1    C1   CB1    N1
       C2   CA2    N3    O2

[ SM128 ]
; N-[(1E)-1-[(4Z)-4-ethylidene-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]ethylidene]acetamide
  [ atoms ]
       C1   CG2R53  0.1990   1
      HC1    HGR52  0.1630   1
       N2   NG2R50 -0.5410   1
       N3   NG2R51 -0.0800   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.2210   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CG2    CG331 -0.2700   1
      H01     HGA3  0.0900   1
      H02     HGA3  0.0900   1
      H03     HGA3  0.0900   1
      CA3    CG331 -0.1950   1
       H1     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
  [ bonds ]
       C1   HC1
       C1    N2
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2    O2
       C2   CA2
      CA2   CB2
      CB2   HB2
      CB2   CG2
      CG2   H01
      CG2   H02
      CG2   H03
      CA3    H1
      CA3    H2
      CA3    H3
  [ impropers ]
       C2   CA2    N3    O2

[ SM129 ]
; 1,1-difluoropropane
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0590   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG312  0.0920   2
       HG     HGA7  0.1490   2
      FG1     FGA2 -0.1810   2
      FG2     FGA2 -0.1810   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   FG1
       CG   FG2

[ SM130 ]
; 2-(ethylsulfanyl)ethan-1-ol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1250   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.1510   1
       CD    CG321  0.0240   1
      HD1     HGA2  0.0900   1
      HD2     HGA2  0.0900   1
       CE    CG321 -0.1130   1
      HE2     HGA2  0.0900   1
      HE1     HGA2  0.0900   1
       OZ    OG311 -0.5930   1
       HZ     HGP1  0.4180   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE2
       CE   HE1
       CE    OZ
       OZ    HZ

[ SM131 ]
; 4-[(1S)-1-hydroxyethyl]benzen-1-olate
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG311  0.0910   2
       HB     HGA1  0.0900   2
       OG    OG311 -0.6210   2
       HG     HGP1  0.4120   2
       CG   CG2R61  0.0280   2
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   2
      HD2    HGR61  0.1150   2
      CE1   CG2R61 -0.1150   2
      HE1    HGR61  0.1150   2
      CE2   CG2R61 -0.1150   2
      HE2    HGR61  0.1150   2
       CZ   CG2R61  0.1100   2
       OH    OG311 -0.5300   2
       HH     HGP1  0.4200   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB    HB
       CB    OG
       CB    CG
       OG    HG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CD2   CE2
      CE1   HE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH    HH

[ SM132 ]
; (4-methylphenyl)(phenyl)methanone
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61 -0.0000   2
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   2
      HD2    HGR61  0.1150   2
      CE1   CG2R61 -0.1150   2
      HE1    HGR61  0.1150   2
      CE2   CG2R61 -0.1150   2
      HE2    HGR61  0.1150   2
       CZ   CG2R61  0.1730   2
       CF    CG2O5  0.1790   2
       CJ   CG2R61  0.0820   2
       OF    OG2D3 -0.4340   2
      CH1   CG2R61 -0.1150   2
      HH1    HGR61  0.1150   2
      CH2   CG2R61 -0.1150   2
      HH2    HGR61  0.1150   2
      CM1   CG2R61 -0.1150   2
      HM1    HGR61  0.1150   2
      CM2   CG2R61 -0.1150   2
      HM2    HGR61  0.1150   2
       CL   CG2R61 -0.1150   2
       HL    HGR61  0.1150   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CD2   CE2
      CE1   HE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    CF
       CF    CJ
       CF    OF
       CJ   CH1
       CJ   CH2
      CH1   HH1
      CH1   CM1
      CH2   HH2
      CH2   CM2
      CM1   HM1
      CM1    CL
      CM2   HM2
      CM2    CL
       CL    HL
  [ impropers ]
       CF    CZ    CJ    OF

[ SM133 ]
; 1,2,3,4,5-pentafluoro-6-methylbenzene
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61  0.1820   1
      CD1   CG2R66  0.2080   1
      FD1     FGR1 -0.1550   1
      CD2   CG2R66  0.2080   1
      FD2     FGR1 -0.1550   1
      CE1   CG2R66 -0.1330   1
      FE1     FGR1 -0.0820   1
      CE2   CG2R66 -0.1330   1
      FE2     FGR1 -0.0820   1
       CZ   CG2R66  0.2640   1
       FZ     FGR1 -0.1220   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   FD1
      CD1   CE1
      CD2   FD2
      CD2   CE2
      CE1   FE1
      CE1    CZ
      CE2   FE2
      CE2    CZ
       CZ    FZ

[ SM134 ]
; (propanoyloxy)phosphonic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2950   1
      HB1     HGA2  0.0720   1
      HB2     HGA2  0.0910   1
       CG    CG2O2  0.6040   1
      OD2    OG2D1 -0.4500   1
      OD1    OG303 -0.4540   1
        P      PG1  1.1830   1
      OP1    OG2P1 -0.7190   1
      OP2    OG2P1 -0.7190   1
      OP3    OG311 -0.6510   1
      H3O     HGP1  0.3380   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   OD2
       CG   OD1
      OD1     P
        P   OP1
        P   OP2
        P   OP3
      OP3   H3O
  [ impropers ]
       CG    CB   OD2   OD1

[ SM135 ]
; (propanoyloxy)phosphonic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2290   1
      HB1     HGA2  0.1280   1
      HB2     HGA2  0.0170   1
       CG    CG2O2  0.6910   1
      OD2    OG2D1 -0.6440   1
      OD1    OG303 -0.6320   1
        P      PG2  1.4020   1
      OP1    OG2P1 -0.9110   1
      OP2    OG2P1 -0.9110   1
      OP3    OG2P1 -0.9110   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   OD2
       CG   OD1
      OD1     P
        P   OP1
        P   OP2
        P   OP3
  [ impropers ]
       CG    CB   OD2   OD1

[ SM137 ]
; (2R)-2-hydroxypropanoate
  [ atoms ]
      OAE    OG2D2 -0.7290   1
      OAF    OG2D2 -0.7290   1
      CAD    CG2O3  0.6710   1
      CAC    CG311 -0.0710   1
      HAC     HGA1  0.0900   1
      OAG    OG311 -0.5790   1
     HOAG     HGP1  0.3470   1
      CAB    CG331 -0.2700   1
     HAB1     HGA3  0.0900   1
     HAB2     HGA3  0.0900   1
     HAB3     HGA3  0.0900   1
  [ bonds ]
      OAE   CAD
      OAF   CAD
      CAD   CAC
      CAC   HAC
      CAC   OAG
      CAC   CAB
      OAG  HOAG
      CAB  HAB1
      CAB  HAB2
      CAB  HAB3
  [ impropers ]
      CAD   OAE   OAF   CAC

[ SM139 ]
; 1-methyl-2-nitrobenzene
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CG   CG2R61  0.0430   1
      CD1   CG2R61 -0.0910   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61  0.2830   1
       N1    NG2O1  0.2040   1
       O1    OG2N1 -0.2790   1
       O2    OG2N1 -0.2790   1
      CE1   CG2R61 -0.0150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.3220   1
      HE2    HGR61  0.1880   1
       CZ   CG2R61 -0.0770   1
       HZ    HGR61  0.1150   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2    N1
      CD2   CE2
       N1    O1
       N1    O2
      CE1   HE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    HZ

[ SM141 ]
; 2-ethylpyridine
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.3780   2
      ND1   NG2R60 -0.5820   2
      CE1   CG2R61  0.1110   2
      HE1    HGR62  0.1270   2
      CD2   CG2R61 -0.2090   2
      HD2    HGR61  0.1150   2
      CE2   CG2R61 -0.0320   2
      HE2    HGR61  0.1150   2
       CZ   CG2R61 -0.1380   2
       HZ    HGR61  0.1150   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
       CG   CD2
      ND1   CE1
      CE1   HE1
      CE1    CZ
      CD2   HD2
      CD2   CE2
      CE2   HE2
      CE2    CZ
       CZ    HZ

[ SM142 ]
; 1-ethyl-1H-pyrazole
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0400   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       NG   NG2R51  0.2660   2
      CD2   CG2R51 -0.0130   2
      HD2    HGR52  0.0960   2
      ND1   NG2R50 -0.5720   2
      CE2   CG2R51 -0.3190   2
      HE2    HGR51  0.1650   2
      CE1   CG2R52  0.1050   2
      HE1    HGR52  0.1320   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    NG
       NG   CD2
       NG   ND1
      CD2   HD2
      CD2   CE2
      ND1   CE1
      CE2   HE2
      CE2   CE1
      CE1   HE1

[ SM143 ]
; (ethylsulfanyl)formamide
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0460   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.1220   1
       CD    CG2O6  0.4260   1
      NE2    NG2S2 -0.6860   1
      OE1    OG2D1 -0.4680   1
      HE1     HGP1  0.3580   1
      HE2     HGP1  0.3580   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   NE2
       CD   OE1
      NE2   HE1
      NE2   HE2
  [ impropers ]
       CD   NE2   OE1    SG

[ SM144 ]
; 2-(ethylsulfanyl)-2-[(trihydroxy-lambda4-phosphanyl)oxy]propanoic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2710   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2550   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       SG    SG311 -0.2320   2
       C8    CG301  0.3190   2
       C9    CG331 -0.2810   2
      H91     HGA3  0.0900   2
      H92     HGA3  0.0900   2
      H93     HGA3  0.0900   2
      C10    CG2O3  0.5330   2
       O9    OG2D2 -0.6780   2
      O10    OG2D2 -0.7460   2
      O14    OG303 -0.4590   2
       P2      PG1  1.3300   2
      O11    OG2P1 -0.8250   2
      O12    OG2P1 -0.8250   2
      O13    OG311 -0.6680   2
     HO13     HGP1  0.3380   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    C8
       C8    C9
       C8   C10
       C8   O14
       C9   H91
       C9   H92
       C9   H93
      C10    O9
      C10   O10
      O14    P2
       P2   O11
       P2   O12
       P2   O13
      O13  HO13
  [ impropers ]
      C10   O10    O9    C8

[ SM145 ]
; 2-methylquinoxaline
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61  0.4330   2
      ND1   NG2R60 -0.5950   2
      CE1   CG2R61  0.2450   2
      CD2   CG2R61  0.0800   2
      HD2    HGR62  0.1090   2
      NE2   NG2R60 -0.5410   2
       CZ   CG2R61  0.2690   2
      CH1   CG2R61 -0.1150   2
      HH1    HGR61  0.1150   2
      CH2   CG2R61 -0.1150   2
      HH2    HGR61  0.1150   2
      CJ1   CG2R61 -0.1150   3
      HJ1    HGR61  0.1150   3
      CJ2   CG2R61 -0.1150   4
      HJ2    HGR61  0.1150   4
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   ND1
       CG   CD2
      ND1   CE1
      CE1    CZ
      CE1   CH1
      CD2   HD2
      CD2   NE2
      NE2    CZ
       CZ   CH2
      CH1   HH1
      CH1   CJ1
      CH2   HH2
      CH2   CJ2
      CJ1   HJ1
      CJ1   CJ2
      CJ2   HJ2

[ SM146 ]
; 2,2,3,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-1-ol
  [ atoms ]
      HE3     HGA3  0.0900   1
       CE    CG331 -0.2420   1
      HE1     HGA3  0.0900   1
      HE2     HGA3  0.0900   1
       C3   CG2R51 -0.2020   1
       C2   CG3C50  0.5190   1
       C8    CG331 -0.3620   1
      H81     HGA3  0.0900   1
      H82     HGA3  0.0900   1
      H83     HGA3  0.0900   1
       C9    CG331 -0.3620   1
      H91     HGA3  0.0900   1
      H92     HGA3  0.0900   1
      H93     HGA3  0.0900   1
       C4   CG2R51 -0.3450   1
       H4    HGR51  0.1070   1
       N1   NG3C51 -0.5870   1
       O1    OG312 -0.6710   1
       C5   CG3C50  0.5190   1
       C6    CG331 -0.3620   1
      H61     HGA3  0.0900   1
      H62     HGA3  0.0900   1
      H63     HGA3  0.0900   1
       C7    CG331 -0.3620   1
      H71     HGA3  0.0900   1
      H72     HGA3  0.0900   1
      H73     HGA3  0.0900   1
  [ bonds ]
      HE3    CE
       CE   HE1
       CE   HE2
       CE    C3
       C3    C2
       C3    C4
       C2    C8
       C2    C9
       C2    N1
       C8   H81
       C8   H82
       C8   H83
       C9   H91
       C9   H92
       C9   H93
       C4    H4
       C4    C5
       N1    O1
       N1    C5
       C5    C6
       C5    C7
       C6   H61
       C6   H62
       C6   H63
       C7   H71
       C7   H72
       C7   H73

[ SM147 ]
; 3-[(methyldisulfanyl)methyl]-2,5-dihydro-1H-pyrrol-1-ol
  [ atoms ]
       CB    CG331 -0.1120   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
       SG    SG301 -0.0800   1
       SD    SG301 -0.0800   1
       CE    CG321 -0.1850   1
      HE1     HGA2  0.0900   1
      HE2     HGA2  0.0900   1
       C3   CG2R51  0.0070   1
       C2   CG3C52  0.0240   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C4   CG2R51 -0.3020   1
       H4    HGR51  0.0960   1
       N1   NG3C51 -0.5540   1
       O1    OG312 -0.6480   1
       C5   CG3C52  0.0240   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
  [ bonds ]
       CB   HB1
       CB   HB2
       CB   HB3
       CB    SG
       SG    SD
       SD    CE
       CE   HE1
       CE   HE2
       CE    C3
       C3    C2
       C3    C4
       C2   H21
       C2   H22
       C2    N1
       C4    H4
       C4    C5
       N1    O1
       N1    C5
       C5   H51
       C5   H52

[ SM148 ]
; ethoxy(methyl)phosphinic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1320   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       OG    OG303 -0.3880   1
       P1      PG1  1.0370   1
       O1    OG2P1 -0.7650   1
       O2    OG2P1 -0.7650   1
       C1    CG331 -0.4370   1
     HC11     HGA3  0.0900   1
     HC12     HGA3  0.0900   1
     HC13     HGA3  0.0900   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    OG
       OG    P1
       P1    O1
       P1    O2
       P1    C1
       C1  HC11
       C1  HC12
       C1  HC13

[ SM149 ]
; ethyl phenylmethanesulfonate
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321  0.0800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.1770   2
       SD    SG3O2  0.1730   2
      OD1    OG2P1 -0.3150   2
      OD2    OG2P1 -0.3150   2
       CE    CG321  0.2810   2
      HE1     HGA2  0.0900   2
      HE2     HGA2  0.0900   2
       CZ   CG2R61 -0.2970   2
      CH1   CG2R61 -0.0520   2
      HH1    HGR61  0.1150   2
      CH2   CG2R61  0.0180   2
      HH2    HGR61  0.1150   2
      CI1   CG2R61 -0.1080   2
      HI1    HGR61  0.1150   2
      CI2   CG2R61 -0.1080   2
      HI2    HGR61  0.1150   2
       CJ   CG2R61 -0.1150   2
       HJ    HGR61  0.1150   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    OG
       OG    SD
       SD   OD1
       SD   OD2
       SD    CE
       CE   HE1
       CE   HE2
       CE    CZ
       CZ   CH1
       CZ   CH2
      CH1   HH1
      CH1   CI1
      CH2   HH2
      CH2   CI2
      CI1   HI1
      CI1    CJ
      CI2   HI2
      CI2    CJ
       CJ    HJ

[ SM150 ]
; (dimethylamino)(ethoxy)phosphinic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1930   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       OG    OG303 -0.3930   2
        P      PG1  1.4110   2
       O2    OG2P1 -0.7860   2
       O3    OG2P1 -0.7860   2
       N1    NG2S3 -0.5910   2
       C1    CG331 -0.1910   2
      H11     HGA3  0.0900   2
      H12     HGA3  0.0900   2
      H13     HGA3  0.0900   2
       C2    CG331 -0.1910   2
      H21     HGA3  0.0900   2
      H22     HGA3  0.0900   2
      H23     HGA3  0.0900   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    OG
       OG     P
        P    O2
        P    O3
        P    N1
       N1    C1
       N1    C2
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23

[ SM151 ]
; dimethyl methylphosphonate
  [ atoms ]
      HB1     HGA3  0.0900   1
       CB    CG331  0.0350   1
      HB3     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       OG    OG303 -0.6130   1
       P1      PG0  1.6730   1
       C1    CG331 -0.5030   1
     HC11     HGA3  0.0900   1
     HC12     HGA3  0.0900   1
     HC13     HGA3  0.0900   1
       O1    OG2P1 -0.8040   1
       O2    OG303 -0.4740   1
       C2    CG331 -0.1240   1
       H2     HGA3  0.0900   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
  [ bonds ]
      HB1    CB
       CB   HB3
       CB   HB2
       CB    OG
       OG    P1
       P1    C1
       P1    O1
       P1    O2
       C1  HC11
       C1  HC12
       C1  HC13
       O2    C2
       C2    H2
       C2   H21
       C2   H22

[ SM152 ]
; (nitrososulfanyl)ethane
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321  0.0500   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.0230   1
       ND    NG2D1 -0.1060   1
       OE    OG2D1 -0.1010   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    ND
       ND    OE

[ SM153 ]
; [(1E)-prop-1-en-1-yl]benzene
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2DC1 -0.0780   1
       HG     HGA4  0.1320   1
       CD   CG2DC1 -0.1640   1
       HD     HGA4  0.1460   1
       CE   CG2R61 -0.0320   1
      CZ1   CG2R61 -0.1190   1
      HZ1    HGR61  0.1150   1
      CZ2   CG2R61 -0.1150   1
      HZ2    HGR61  0.1150   1
      CH1   CG2R61 -0.1150   1
      HH1    HGR61  0.1150   1
      CH2   CG2R61 -0.1150   1
      HH2    HGR61  0.1150   1
       CJ   CG2R61 -0.1150   1
       HJ    HGR61  0.1150   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG    CD
       CD    HD
       CD    CE
       CE   CZ1
       CE   CZ2
      CZ1   HZ1
      CZ1   CH1
      CZ2   HZ2
      CZ2   CH2
      CH1   HH1
      CH1    CJ
      CH2   HH2
      CH2    CJ
       CJ    HJ

[ SM156 ]
; (dimethoxyphosphoryl)dimethylamine
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.0470   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       OG    OG303 -0.4120   1
       P1      PG0  1.1330   1
       O1    OG2P1 -0.6710   1
       N1    NG2S3 -0.2870   1
       O2    OG303 -0.4120   1
       C1    CG331 -0.1690   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C2    CG331 -0.1690   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       C3    CG331 -0.0460   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    OG
       OG    P1
       P1    O1
       P1    N1
       P1    O2
       N1    C1
       N1    C2
       O2    C3
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33

[ SM157 ]
; dimethyl methylphosphonate
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.0420   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       OG    OG303 -0.3940   1
       P1      PG0  1.0140   1
       O6    OG2P1 -0.6530   1
       O5    OG303 -0.3940   1
       C4    CG331 -0.2990   1
      H41     HGA3  0.0900   1
      H42     HGA3  0.0900   1
      H43     HGA3  0.0900   1
       C2    CG331 -0.0420   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    OG
       OG    P1
       P1    O6
       P1    O5
       P1    C4
       O5    C2
       C4   H41
       C4   H42
       C4   H43
       C2   H21
       C2   H22
       C2   H23

[ SM158 ]
; trimethyl phosphate
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.0320   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       OG    OG303 -0.3410   1
        P      PG0  0.8840   1
      O3P    OG2P1 -0.5730   1
      O2P    OG303 -0.3410   1
      O1P    OG303 -0.3410   1
       C1    CG331 -0.0330   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      C1P    CG331 -0.0330   1
      HP1     HGA3  0.0900   1
      HP2     HGA3  0.0900   1
      HP3     HGA3  0.0900   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    OG
       OG     P
        P   O3P
        P   O2P
        P   O1P
      O2P   C1P
      O1P    C1
       C1   H11
       C1   H12
       C1   H13
      C1P   HP1
      C1P   HP2
      C1P   HP3

[ SM159 ]
; 2-methyl-2H-1,2,3,4-tetrazole
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.1800   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       NG   NG2R51  0.7210   1
      ND1   NG2R50 -0.2750   1
      ND2   NG2R50 -0.6190   1
      NE1   NG2R50 -0.4750   1
      CE2   CG2R53  0.4620   1
      HE2    HGR52  0.0960   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    NG
       NG   ND1
       NG   ND2
      ND1   NE1
      ND2   CE2
      NE1   CE2
      CE2   HE2

[ SM160 ]
; 1-methyl-2-(trifluoromethyl)benzene
  [ atoms ]
       CA    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
       CB   CG2R61  0.2420   2
      CG1   CG2R61 -0.3540   2
      CH1    CG302  0.5120   2
      FH1     FGA3 -0.1830   2
      FH2     FGA3 -0.1830   2
      FH3     FGA3 -0.1830   2
      CG2   CG2R61 -0.1150   2
      HG2    HGR61  0.1150   2
      CD1   CG2R61  0.0070   2
      HD1    HGR61  0.1420   2
      CD2   CG2R61 -0.1150   2
      HD2    HGR61  0.1150   2
       CE   CG2R61 -0.1150   2
       HE    HGR61  0.1150   2
  [ bonds ]
       CA   HB1
       CA   HB2
       CA   HB3
       CA    CB
       CB   CG1
       CB   CG2
      CG1   CH1
      CG1   CD1
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CG2   HG2
      CG2   CD2
      CD1   HD1
      CD1    CE
      CD2   HD2
      CD2    CE
       CE    HE

[ SM161 ]
; 1-methyl-3-(trifluoromethyl)benzene
  [ atoms ]
       CA    CG331 -0.2700   1
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
       CB   CG2R61 -0.0000   1
      CG1   CG2R61  0.0930   1
      HG1    HGR61  0.1150   1
      CG2   CG2R61 -0.1150   1
      HG2    HGR61  0.1150   1
      CD1   CG2R61 -0.3320   1
      CH1    CG302  0.5230   1
      FH1     FGA3 -0.2020   1
      FH2     FGA3 -0.2020   1
      FH3     FGA3 -0.2020   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
       CE   CG2R61  0.0920   1
       HE    HGR61  0.1150   1
  [ bonds ]
       CA   HA1
       CA   HA2
       CA   HA3
       CA    CB
       CB   CG1
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   HG2
      CG2   CD2
      CD1   CH1
      CD1    CE
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CD2   HD2
      CD2    CE
       CE    HE

[ SM162 ]
; 1-methyl-4-(trifluoromethyl)benzene
  [ atoms ]
       CA    CG331 -0.2700   1
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
       CB   CG2R61  0.1620   2
      CG1   CG2R61 -0.0680   2
      HG1    HGR61  0.1150   2
      CG2   CG2R61 -0.0680   2
      HG2    HGR61  0.1150   2
      CD1   CG2R61 -0.1810   2
      HD1    HGR61  0.2110   2
      CD2   CG2R61 -0.1810   2
      HD2    HGR61  0.2110   2
       CE   CG2R61 -0.3740   2
       CH    CG302  0.5530   2
      FH1     FGA3 -0.1650   2
      FH2     FGA3 -0.1650   2
      FH3     FGA3 -0.1650   2
  [ bonds ]
       CA   HA1
       CA   HA2
       CA   HA3
       CA    CB
       CB   CG1
       CB   CG2
      CG1   HG1
      CG1   CD1
      CG2   HG2
      CG2   CD2
      CD1   HD1
      CD1    CE
      CD2   HD2
      CD2    CE
       CE    CH
       CH   FH1
       CH   FH2
       CH   FH3

[ SM163 ]
; 1,1,1-trifluoro-2-methylpropane
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG    CG311  0.1220   1
       HG     HGA1  0.0900   1
      CD1    CG302  0.1380   1
      FD1     FGA3 -0.1210   1
      FD2     FGA3 -0.1210   1
      FD3     FGA3 -0.1210   1
      CD2    CG331 -0.2570   1
     HD21     HGA3  0.0900   1
     HD22     HGA3  0.0900   1
     HD23     HGA3  0.0900   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG    HG
       CG   CD1
       CG   CD2
      CD1   FD1
      CD1   FD2
      CD1   FD3
      CD2  HD21
      CD2  HD22
      CD2  HD23

[ SM164 ]
; 1-methyl-2-(trifluoromethyl)benzene
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61  0.2460   1
      CD1   CG2R61 -0.3600   1
      CH1    CG302  0.5030   1
      FH1     FGA3 -0.1800   1
      FH2     FGA3 -0.1800   1
      FH3     FGA3 -0.1800   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61  0.0090   1
      HE1    HGR61  0.1420   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61 -0.1150   1
       HZ    HGR61  0.1150   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   CH1
      CD1   CE1
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CD2   HD2
      CD2   CE2
      CE1   HE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    HZ

[ SM165 ]
; 1-methyl-3-(trifluoromethyl)benzene
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61  0.1260   1
      CD1   CG2R61 -0.1390   1
      HD1    HGR61  0.1900   1
      CD2   CG2R61 -0.0630   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.3740   1
      CH1    CG302  0.5530   1
      FH1     FGA3 -0.1670   1
      FH2     FGA3 -0.1670   1
      FH3     FGA3 -0.1670   1
      CE2   CG2R61 -0.0510   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61 -0.1770   1
       HZ    HGR61  0.2060   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CD2   CE2
      CE1   CH1
      CE1    CZ
      CH1   FH1
      CH1   FH2
      CH1   FH3
      CE2   HE2
      CE2    CZ
       CZ    HZ

[ SM166 ]
; 1-methyl-4-(trifluoromethyl)benzene
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61  0.1650   1
      CD1   CG2R61 -0.0680   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.0680   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1810   1
      HE1    HGR61  0.2110   1
      CE2   CG2R61 -0.1810   1
      HE2    HGR61  0.2110   1
       CZ   CG2R61 -0.3740   1
       CH    CG302  0.5530   1
      FH1     FGA3 -0.1660   1
      FH2     FGA3 -0.1660   1
      FH3     FGA3 -0.1660   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CD2   CE2
      CE1   HE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    CH
       CH   FH1
       CH   FH2
       CH   FH3

[ SM167 ]
; 2-methylthiophene
  [ atoms ]
       CA    CG331 -0.2700   1
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
       CB   CG2R51  0.1250   1
      SG1   SG2R50 -0.0030   1
      CG2   CG2R51 -0.1740   1
      HG2    HGR51  0.1600   1
      CD1   CG2R51 -0.2590   1
      HD1    HGR52  0.1960   1
      CD2   CG2R51 -0.2540   1
      HD2    HGR51  0.2090   1
  [ bonds ]
       CA   HA1
       CA   HA2
       CA   HA3
       CA    CB
       CB   SG1
       CB   CG2
      SG1   CD1
      CG2   HG2
      CG2   CD2
      CD1   HD1
      CD1   CD2
      CD2   HD2

[ SM168 ]
; 3-methylthiophene
  [ atoms ]
       CA    CG331 -0.2700   1
      HA1     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
       CB   CG2R51  0.1520   1
      CG1   CG2R51 -0.2470   1
      HG1    HGR52  0.1670   1
      CG2   CG2R51 -0.2330   1
      HG2    HGR51  0.1850   1
      SD1   SG2R50  0.0200   1
      CD2   CG2R51 -0.2320   1
      HD2    HGR52  0.1880   1
  [ bonds ]
       CA   HA1
       CA   HA2
       CA   HA3
       CA    CB
       CB   CG1
       CB   CG2
      CG1   HG1
      CG1   SD1
      CG2   HG2
      CG2   CD2
      SD1   CD2
      CD2   HD2

[ SM169 ]
; methylthiourea
  [ atoms ]
      HD3     HGA3  0.0900   1
       CD    CG331  0.0330   1
      HD1     HGA3  0.0900   1
      HD2     HGA3  0.0900   1
       NE    NG2S1 -0.3760   1
       HE     HGP1  0.3150   1
       CZ    CG2O6  0.0390   1
       SZ    SG2D1 -0.4200   1
       NH    NG2S2 -0.5550   1
      HH1     HGP1  0.3470   1
      HH2     HGP1  0.3470   1
  [ bonds ]
      HD3    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ    SZ
       CZ    NH
       NH   HH1
       NH   HH2
  [ impropers ]
       CZ    NE    NH    SZ

[ SM170 ]
; 2-methylthiophene
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51  0.1140   1
      CD2   CG2R51 -0.1720   1
      HD2    HGR51  0.1620   1
      SD1   SG2R50 -0.0030   1
      CE2   CG2R51 -0.2530   1
      HE2    HGR51  0.2070   1
      CE1   CG2R51 -0.2500   1
      HE1    HGR52  0.1950   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
       CG   SD1
      CD2   HD2
      CD2   CE2
      SD1   CE1
      CE2   HE2
      CE2   CE1
      CE1   HE1

[ SM171 ]
; 3-ethyl-1H-indole-1-peroxol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1330   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG2R51 -0.0720   1
      CD1   CG2R51 -0.2270   1
      HD1    HGR52  0.2110   1
      CD2   CG2RC0  0.0920   1
      NE1   NG2R51 -0.0230   1
       O1    OG301 -0.1420   1
       O2    OG311 -0.3320   1
      HO2     HGP1  0.3730   1
      CE2   CG2RC0  0.3370   1
      CE3   CG2R61 -0.2580   1
      HE3    HGR61  0.2010   1
      CZ2   CG2R61 -0.3630   1
      HZ2    HGR61  0.1950   1
      CZ3   CG2R61 -0.2360   1
      HZ3    HGR61  0.1960   1
      CH2   CG2R61 -0.1950   1
      HH2    HGR61  0.1960   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1    O1
      NE1   CE2
       O1    O2
       O2   HO2
      CE2   CZ2
      CE3   HE3
      CE3   CZ3
      CZ2   HZ2
      CZ2   CH2
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2

[ SM172 ]
; 2-ethyl-5-hydroxycyclohexa-2,5-diene-1,4-dione
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1280   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       C1   CG2DC1  0.1140   1
       C2    CG2O5  0.2390   1
       O2    OG2D3 -0.3350   1
       C3   CG2DC1 -0.3110   1
       H3     HGA4  0.2310   1
       C4   CG2D1O  0.1230   1
       O4    OG311 -0.4450   1
      HO4     HGP1  0.3570   1
       C5    CG2O5  0.3760   1
       O5    OG2D3 -0.3650   1
       C6   CG2DC1 -0.1780   1
       H6     HGA4  0.1420   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    C1
       C1    C2
       C1    C6
       C2    O2
       C2    C3
       C3    H3
       C3    C4
       C4    O4
       C4    C5
       O4   HO4
       C5    O5
       C5    C6
       C6    H6
  [ impropers ]
       C2    C1    C3    O2
       C5    C4    C6    O5

[ SM173 ]
; 5-ethylcyclohex-5-ene-1,2,4-trione
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2620   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       C1   CG2DC1  0.2220   1
       C2    CG2O5  0.1770   1
       O2    OG2D3 -0.4950   1
       C3   CG2DC1 -0.3710   1
       H3     HGA4  0.0680   1
       C4   CG2D1O  0.3800   1
       O4    OG312 -0.6100   1
       C5    CG2O5  0.2740   1
       O5    OG2D3 -0.3940   1
       C6   CG2DC1 -0.1850   1
       H6     HGA4  0.0160   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    C1
       C1    C2
       C1    C6
       C2    O2
       C2    C3
       C3    H3
       C3    C4
       C4    O4
       C4    C5
       C5    O5
       C5    C6
       C6    H6
  [ impropers ]
       C2    C1    C3    O2
       C5    C4    C6    O5

[ SM174 ]
; 3-ethyl-6-imino-6,7-dihydro-1H-indol-7-one
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0570   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG2R51 -0.0190   1
      CD1   CG2R51 -0.0690   1
      HD1    HGR52  0.1290   1
      NE1   NG2R51 -0.1400   1
      HE1     HGP1  0.3160   1
      CD2   CG2R51 -0.0960   1
      CE2   CG2R51 -0.2950   1
      CE3   CG2DC1 -0.2380   1
      HE3     HGA4  0.1880   1
      CZ2    CG2O5  0.6290   1
       O2    OG2D3 -0.4690   1
      CZ3   CG2DC1 -0.0960   1
      HZ3     HGA4  0.1550   1
      CH2   CG2DC2  0.2870   1
       N2    NG2D1 -0.6680   1
     HN21     HGP1  0.2630   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      NE1   HE1
      NE1   CE2
      CD2   CE2
      CD2   CE3
      CE2   CZ2
      CE3   HE3
      CE3   CZ3
      CZ2    O2
      CZ2   CH2
      CZ3   HZ3
      CZ3   CH2
      CH2    N2
       N2  HN21
  [ impropers ]
      CZ2   CH2   CE2    O2
      CH2   CZ3   CZ2    N2

[ SM175 ]
; 3-methyl-1H-indol-2-ol
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51 -0.0730   2
      CD1   CG2R51  0.1560   2
      OD1    OG311 -0.5290   2
      HD1     HGP1  0.4750   2
      CD2   CG2RC0  0.0060   2
      NE1   NG2R51 -0.4050   2
      HE1     HGP1  0.3460   2
      CE2   CG2RC0  0.3320   2
      CE3   CG2R61 -0.2910   2
      HE3    HGR61  0.1970   2
      CZ2   CG2R61 -0.2980   2
      HZ2    HGR61  0.1740   2
      CZ3   CG2R61 -0.2470   2
      HZ3    HGR61  0.2020   2
      CH2   CG2R61 -0.2470   2
      HH2    HGR61  0.2020   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   OD1
      CD1   NE1
      OD1   HD1
      CD2   CE2
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CE3   CZ3
      CZ2   HZ2
      CZ2   CH2
      CZ3   HZ3
      CZ3   CH2
      CH2   HH2

[ SM176 ]
; 3-ethyl-6,7-dihydro-1H-indole-6,7-dione
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.0360   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0100   2
      CD1   CG2R51 -0.0490   2
      HD1    HGR52  0.1040   2
      CD2   CG2R51 -0.0280   2
      NE1   NG2R51 -0.0940   2
      HE1     HGP1  0.3090   2
      CE2   CG2R51 -0.2720   2
      CE3   CG2DC1 -0.1890   2
      HE3     HGA4  0.1960   2
      CZ2    CG2O5  0.5070   2
       O7    OG2D3 -0.4220   2
      CZ3   CG2DC1 -0.1860   2
      HZ3     HGA4  0.1820   2
      CH2    CG2O5  0.1550   2
       O6    OG2D3 -0.3470   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CE3   CZ3
      CZ2    O7
      CZ2   CH2
      CZ3   HZ3
      CZ3   CH2
      CH2    O6
  [ impropers ]
      CZ2   CH2   CE2    O7
      CH2   CZ3   CZ2    O6

[ SM177 ]
; 3-ethyl-6-(2-phenylhydrazin-1-yl)-1H-indol-7-ol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R51 -0.0160   3
      CD1   CG2R51 -0.1720   3
      HD1    HGR52  0.1960   3
      CD2   CG2RC0  0.0610   3
      NE1   NG2R51 -0.3820   3
      HE1     HGP1  0.3660   3
      CE2   CG2RC0  0.1060   3
      CE3   CG2R61 -0.3290   3
      HE3    HGR61  0.2050   3
      CZ2   CG2R61  0.1590   3
       O7    OG311 -0.5690   3
      HO7     HGP1  0.4170   3
      CZ3   CG2R61 -0.2920   3
      HZ3    HGR61  0.1810   3
      CH2   CG2R61  0.3730   3
       N6    NG3N1 -0.6790   3
      HN6     HGP1  0.3990   3
       N1    NG3N1 -0.5280   3
      HN1     HGP1  0.3240   3
       C1   CG2R61  0.1800   3
       C2   CG2R61 -0.1150   4
      HC2    HGR61  0.1150   4
       C3   CG2R61 -0.1150   5
      HC3    HGR61  0.1150   5
       C4   CG2R61 -0.1150   6
      HC4    HGR61  0.1150   6
       C5   CG2R61 -0.1150   7
      HC5    HGR61  0.1150   7
       C6   CG2R61 -0.1150   8
      HC6    HGR61  0.1150   8
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CE3   CZ3
      CZ2    O7
      CZ2   CH2
       O7   HO7
      CZ3   HZ3
      CZ3   CH2
      CH2    N6
       N6   HN6
       N6    N1
       N1   HN1
       N1    C1
       C1    C2
       C1    C6
       C2   HC2
       C2    C3
       C3   HC3
       C3    C4
       C4   HC4
       C4    C5
       C5   HC5
       C5    C6
       C6   HC6

[ SM178 ]
; 2-methylbutane-2,3-diol
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG301  0.2080   2
      OG3    OG311 -0.6030   2
      HG3     HGP1  0.3770   2
      CG2    CG331 -0.2540   2
     HG21     HGA3  0.0900   2
     HG22     HGA3  0.0900   2
     HG23     HGA3  0.0900   2
      CG1    CG311  0.1540   2
      HG1     HGA1  0.0900   2
      OD2    OG311 -0.6380   2
      HD2     HGP1  0.3960   2
      CD1    CG331 -0.2700   2
     HD11     HGA3  0.0900   2
     HD12     HGA3  0.0900   2
     HD13     HGA3  0.0900   2
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   OG3
       CB   CG2
       CB   CG1
      OG3   HG3
      CG2  HG21
      CG2  HG22
      CG2  HG23
      CG1   HG1
      CG1   OD2
      CG1   CD1
      OD2   HD2
      CD1  HD11
      CD1  HD12
      CD1  HD13

[ SM179 ]
; 6-amino-3-methyl-1H-indol-7-olate
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51 -0.0930   2
      CD1   CG2R51 -0.1440   2
      HD1    HGR52  0.1890   2
      CD2   CG2RC0  0.0890   2
      NE1   NG2R51 -0.4310   2
      HE1     HGP1  0.3610   2
      CE2   CG2RC0  0.2830   2
      CE3   CG2R61 -0.2920   2
      HE3    HGR61  0.1660   2
      CZ2   CG2R61  0.0820   2
      OZ2    OG311 -0.6390   2
      HZ2     HGP1  0.5260   2
      CZ3   CG2R61 -0.1880   2
      HZ3    HGR61  0.1730   2
      CH2   CG2R61  0.1080   2
       N2    NG2S3 -0.8690   2
      H21     HGP4  0.3380   2
      H22     HGP4  0.3410   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1   HE1
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CE3   CZ3
      CZ2   OZ2
      CZ2   CH2
      OZ2   HZ2
      CZ3   HZ3
      CZ3   CH2
      CH2    N2
       N2   H21
       N2   H22
  [ impropers ]
       N2   H22   H21   CH2

[ SM180 ]
; 2-amino-4-methylbenzen-1-olate
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61 -0.0000   2
      CD2   CG2R61 -0.1150   2
      HD2    HGR61  0.1150   2
      CD1   CG2R61 -0.0780   2
      HD1    HGR61  0.1150   2
      CE2   CG2R61 -0.1150   2
      HE2    HGR61  0.1150   2
      CE1   CG2R61  0.1100   2
      NE1    NG2S3 -0.7190   2
     HE11     HGP4  0.3030   2
     HE12     HGP4  0.3030   2
       CZ   CG2R61  0.0850   2
       OZ    OG311 -0.5450   2
       HZ     HGP1  0.4260   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
       CG   CD1
      CD2   HD2
      CD2   CE2
      CD1   HD1
      CD1   CE1
      CE2   HE2
      CE2    CZ
      CE1   NE1
      CE1    CZ
      NE1  HE11
      NE1  HE12
       CZ    OZ
       OZ    HZ
  [ impropers ]
      NE1  HE11  HE12   CE1

[ SM181 ]
; 4-amino-6-methylbenzene-1,3-bis(olate)
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61  0.0300   1
      CD1   CG2R61  0.0360   1
      OD1    OG311 -0.5210   1
      HD1     HGP1  0.4270   1
      CD2   CG2R61 -0.0520   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.0880   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61  0.0910   1
      NE2    NG2S3 -0.7320   1
     HE21     HGP4  0.3020   1
     HE22     HGP4  0.3020   1
       CZ   CG2R61  0.1000   1
       OH    OG311 -0.5600   1
       HH     HGP1  0.4350   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   OD1
      CD1   CE1
      OD1   HD1
      CD2   HD2
      CD2   CE2
      CE1   HE1
      CE1    CZ
      CE2   NE2
      CE2    CZ
      NE2  HE21
      NE2  HE22
       CZ    OH
       OH    HH
  [ impropers ]
      NE2  HE21  HE22   CE2

[ SM182 ]
; (4-ethylphenyl)oxidanesulfonic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG2R61 -0.0000   1
      CD1   CG2R61 -0.2240   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.2240   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1580   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1580   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.3090   1
       OH    OG303 -0.4000   1
        S    SG3O1  0.9700   1
       O1    OG2P1 -0.5250   1
       O2    OG2P1 -0.5250   1
       O3    OG2P1 -0.5250   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CD2   CE2
      CE1   HE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH     S
        S    O1
        S    O2
        S    O3

[ SM183 ]
; 4-methyl-1,3-thiazole
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R51  0.4230   1
      CD1   CG2R51 -0.2800   1
      HD1    HGR52  0.1630   1
      ND2   NG2R50 -0.6370   1
      SE1   SG2R50 -0.0230   1
      CE2   CG2R53  0.2270   1
      HE2    HGR52  0.1270   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   ND2
      CD1   HD1
      CD1   SE1
      ND2   CE2
      SE1   CE2
      CE2   HE2

[ SM184 ]
; (ethylsulfanyl)carbonitrile
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321  0.0950   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.0020   1
       CS    CG1N1  0.1230   1
       NC    NG1T1 -0.3960   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CS
       CS    NC

[ SM185 ]
; 2-(methylsulfanyl)acetamide
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.0670   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       SG    SG311 -0.2290   1
       CD    CG321 -0.1630   1
      HD2     HGA2  0.0900   1
      HD1     HGA2  0.0900   1
       CE    CG2O1  0.5250   1
      OZ1    OG2D1 -0.5100   1
      NZ2    NG2S2 -0.6240   1
     HZ21     HGP1  0.3090   1
     HZ22     HGP1  0.3090   1
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD   HD2
       CD   HD1
       CD    CE
       CE   OZ1
       CE   NZ2
      NZ2  HZ21
      NZ2  HZ22
  [ impropers ]
       CE    CD   NZ2   OZ1

[ SM186 ]
; 2-fluoro-4-methylbenzen-1-olate
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
       CG   CG2R61  0.0730   2
      CD1   CG2R61 -0.1630   2
      HD1    HGR62  0.1650   2
      CD2   CG2R61 -0.1030   2
      HD2    HGR61  0.1150   2
      CE1   CG2R66 -0.0020   2
      FE1     FGR1 -0.1620   2
      CE2   CG2R61 -0.1090   2
      HE2    HGR61  0.1150   2
       CZ   CG2R61  0.1740   2
       OH    OG311 -0.5740   2
       HH     HGP1  0.4710   2
  [ bonds ]
      HB3    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CD2   CE2
      CE1   FE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    OH
       OH    HH

[ SM187 ]
; 2-(methylsulfanyl)propanoic acid
  [ atoms ]
       CB    CG331 -0.2700   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
       SG    SG311 -0.1610   1
       C2    CG311 -0.1980   1
       H2     HGA1  0.0900   1
       C1    CG2O3  0.6650   1
       O1    OG2D2 -0.6980   1
       O2    OG2D2 -0.6980   1
       C3    CG331 -0.2700   1
      H31     HGA3  0.0900   1
      H32     HGA3  0.0900   1
      H33     HGA3  0.0900   1
  [ bonds ]
       CB   HB1
       CB   HB2
       CB   HB3
       CB    SG
       SG    C2
       C2    H2
       C2    C1
       C2    C3
       C1    O1
       C1    O2
       C3   H31
       C3   H32
       C3   H33
  [ impropers ]
       C1    O2    O1    C2

[ SM188 ]
; 1,2-diphenylhydrazine
  [ atoms ]
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
      CE3   CG2R61 -0.1150   1
      HE3    HGR61  0.1150   1
      CZ2   CG2R61 -0.1160   1
      HZ2    HGR61  0.1150   1
      CZ3   CG2R61 -0.1160   1
      HZ3    HGR61  0.1150   1
      CH2   CG2R61  0.2450   1
       N6    NG3N1 -0.7160   1
      HN6     HGP1  0.4730   1
       N1    NG3N1 -0.7160   1
      HN1     HGP1  0.4730   1
       C1   CG2R61  0.2450   1
       C2   CG2R61 -0.1160   1
      HC2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
      HC3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
      HC4    HGR61  0.1150   1
       C5   CG2R61 -0.1150   1
      HC5    HGR61  0.1150   1
       C6   CG2R61 -0.1160   1
      HC6    HGR61  0.1150   1
  [ bonds ]
      HC6    C6
      HC5    C5
      HZ2   CZ2
      HN6    N6
       C6    C5
       C6    C1
       N6   CH2
       N6    N1
       C5    C4
      CZ2   CH2
      CZ2   CE2
      CH2   CZ3
      HE2   CE2
      CE2   CD2
      CZ3   HZ3
      CZ3   CE3
      CD2   HD2
      CD2   CE3
       N1    C1
       N1   HN1
       C1    C2
       C4   HC4
       C4    C3
      CE3   HE3
       C2    C3
       C2   HC2
       C3   HC3

[ SM189 ]
; N,N,N'-trimethylguanidine
  [ atoms ]
      HD3     HGA3  0.0900   1
       CD    CG334  0.1100   1
      HD1     HGA3  0.0900   1
      HD2     HGA3  0.0900   1
       NE    NG2P1 -0.7000   1
       HE     HGP2  0.4400   1
       CZ    CG2N1  0.6400   1
      NH2    NG2P1 -0.8000   1
     HH21     HGP2  0.4600   1
     HH22     HGP2  0.4600   1
      NH1    NG2P1 -0.6400   1
       C1    CG334  0.1100   1
     HC11     HGA3  0.0900   1
     HC12     HGA3  0.0900   1
     HC13     HGA3  0.0900   1
       C2    CG334  0.1100   1
     HC21     HGA3  0.0900   1
     HC22     HGA3  0.0900   1
     HC23     HGA3  0.0900   1
  [ bonds ]
      HD3    CD
       CD   HD1
       CD   HD2
       CD    NE
       NE    HE
       NE    CZ
       CZ   NH2
       CZ   NH1
      NH2  HH21
      NH2  HH22
      NH1    C1
      NH1    C2
       C1  HC11
       C1  HC12
       C1  HC13
       C2  HC21
       C2  HC22
       C2  HC23
  [ impropers ]
       CZ   NH1    NE   NH2

[ SM193 ]
; 2-ethylbenzonitrile
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG   CG2R61  0.0060   3
      CD1   CG2R61  0.0890   3
       CH    CG1N1  0.3570   3
       NJ    NG1T1 -0.4630   3
      CD2   CG2R61 -0.1240   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.0960   3
      HE1    HGR61  0.1150   3
      CE2   CG2R61 -0.1080   3
      HE2    HGR61  0.1150   3
       CZ   CG2R61 -0.1210   3
       HZ    HGR61  0.1150   3
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD1
       CG   CD2
      CD1    CH
      CD1   CE1
       CH    NJ
      CD2   HD2
      CD2   CE2
      CE1   HE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    HZ

[ SM194 ]
; (2E)-N-methylbut-2-enamide
  [ atoms ]
        H     HGA3  0.0900   1
       CE    CG331 -0.1220   1
      HE1     HGA3  0.0900   1
      HE2     HGA3  0.0900   1
       NZ    NG2S1 -0.4020   1
       HZ     HGP1  0.2570   1
       CH    CG2O1  0.3780   1
       OH    OG2D1 -0.5550   1
       CX   CG2DC1  0.0500   1
       HX     HGA4  0.1440   1
       CY   CG2DC1 -0.1270   1
       HY     HGA4  0.1070   1
      CH3    CG331 -0.2700   2
     HH31     HGA3  0.0900   2
     HH32     HGA3  0.0900   2
     HH33     HGA3  0.0900   2
  [ bonds ]
     HH32   CH3
      HE2    CE
       HZ    NZ
       HX    CX
     HH31   CH3
        H    CE
       CE    NZ
       CE   HE1
       NZ    CH
       CH    OH
       CH    CX
       CX    CY
       CY    HY
       CY   CH3
      CH3  HH33
  [ impropers ]
       CH    CX    NZ    OH

[ SM199 ]
; (2R)-2-(propanoyloxy)propanoic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.2200   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG2O2  0.9000   2
      OD2    OG2D1 -0.6300   2
      OD1    OG302 -0.4900   2
       C2    CG311  0.0700   2
       H2     HGA1  0.0900   2
       C1    CG2O3  0.6200   2
       O1    OG2D2 -0.7600   2
       O2    OG2D2 -0.7600   2
       C3    CG331 -0.2700   3
      H31     HGA3  0.0900   3
      H32     HGA3  0.0900   3
      H33     HGA3  0.0900   3
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   OD2
       CG   OD1
      OD1    C2
       C2    H2
       C2    C1
       C2    C3
       C1    O1
       C1    O2
       C3   H31
       C3   H32
       C3   H33
  [ impropers ]
       CG    CB   OD2   OD1
       C1    O2    O1    C2

[ SM204 ]
; 4-methylbenzene-1,2-diol
  [ atoms ]
      HB3     HGA3  0.0900   1
       CB    CG331 -0.2700   1
      HB2     HGA3  0.0900   1
      HB1     HGA3  0.0900   1
       CG   CG2R61  0.0000   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CD1   CG2R61 -0.1150   4
      HD1    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
      CE1   CG2R61  0.1100   6
      OE1    OG311 -0.5300   6
      HE1     HGP1  0.4200   6
       CZ   CG2R61  0.1100   6
       OZ    OG311 -0.5300   6
       HZ     HGP1  0.4200   6
  [ bonds ]
      HB3    CB
       CB   HB2
       CB   HB1
       CB    CG
       CG   CD2
       CG   CD1
      CD2   HD2
      CD2   CE2
      CD1   HD1
      CD1   CE1
      CE2   HE2
      CE2    CZ
      CE1   OE1
      CE1    CZ
      OE1   HE1
       CZ    OZ
       OZ    HZ

[ SM208 ]
; trimethyl(pentyl)amine
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321 -0.1800   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD    CG321 -0.1800   4
      HD1     HGA2  0.0900   4
      HD2     HGA2  0.0900   4
       CE    CG324 -0.1000   5
      HE1     HGP5  0.2500   5
      HE2     HGP5  0.2500   5
       NZ    NG3P0 -0.6000   5
      CM1    CG334 -0.3500   5
     HM11     HGP5  0.2500   5
     HM12     HGP5  0.2500   5
     HM13     HGP5  0.2500   5
      CM2    CG334 -0.3500   5
     HM21     HGP5  0.2500   5
     HM22     HGP5  0.2500   5
     HM23     HGP5  0.2500   5
      CM3    CG334 -0.3500   5
     HM31     HGP5  0.2500   5
     HM32     HGP5  0.2500   5
     HM33     HGP5  0.2500   5
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    CD
       CD   HD1
       CD   HD2
       CD    CE
       CE   HE1
       CE   HE2
       CE    NZ
       NZ   CM1
       NZ   CM2
       NZ   CM3
      CM1  HM11
      CM1  HM12
      CM1  HM13
      CM2  HM21
      CM2  HM22
      CM2  HM23
      CM3  HM31
      CM3  HM32
      CM3  HM33

[ SM212 ]
; (ethylsulfanyl)phosphonic acid
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1490   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG2P1 -0.2940   1
        P      PG2  0.8980   1
      O1P    OG2S1 -0.6630   1
      O2P    OG2S1 -0.6630   1
      O3P    OG311 -0.5780   1
     HO3P     HGP1  0.2690   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG     P
        P   O1P
        P   O2P
        P   O3P
      O3P  HO3P

[ SM213 ]
; (2Z)-3-acetamido-3-(methylcarbamoyl)prop-2-enoic acid
  [ atoms ]
       CL    CG331 -0.2700   1
      HL1     HGA3  0.0900   1
      HL2     HGA3  0.0900   1
      HL3     HGA3  0.0900   1
      CLP    CG2O1  0.5100   2
       OL    OG2D1 -0.5100   2
        N    NG2S1 -0.3500   3
        H     HGP1  0.1930   3
       CA   CG2D1O  0.1150   3
       CB   CG2DC1 -0.0780   3
       HB     HGA4  0.1100   3
       CG    CG2O2  0.7010   3
      OD1    OG2D1 -0.4640   3
      OD2    OG311 -0.6660   3
       HO     HGP1  0.4390   3
        C    CG2O1  0.5100   3
        O    OG2D1 -0.5100   3
       NR    NG2S1 -0.4700   4
       HR     HGP1  0.3100   4
       CR    CG331 -0.1100   4
      HR1     HGA3  0.0900   4
      HR2     HGA3  0.0900   4
      HR3     HGA3  0.0900   4
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N     H
        N    CA
       CA    CB
       CA     C
       CB    HB
       CB    CG
       CG   OD1
       CG   OD2
      OD2    HO
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL     N    OL
       CA    CB     C     N
       CG    CB   OD1   OD2
        C    CA    NR     O

[ SM214 ]
; cyclohex-5-ene-1,2,4-trione
  [ atoms ]
      HCB     HGA4  0.1070   1
       C1   CG2DC1 -0.1350   1
       C2    CG2O5  0.2690   1
       O2    OG2D3 -0.5330   1
       C3   CG2DC1 -0.3100   1
       H3     HGA4  0.0580   1
       C4   CG2D1O  0.3300   1
       O4    OG312 -0.6140   1
       C5    CG2O5  0.3330   1
       O5    OG2D3 -0.4000   1
       C6   CG2DC1 -0.1580   1
       H6     HGA4  0.0530   1
  [ bonds ]
      HCB    C1
       C1    C2
       C1    C6
       C2    O2
       C2    C3
       C3    H3
       C3    C4
       C4    O4
       C4    C5
       C5    O5
       C5    C6
       C6    H6
  [ impropers ]
       C2    C1    C3    O2
       C5    C4    C6    O5

[ SM215 ]
; N-methyl-2-(4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl)acetamide
  [ atoms ]
       C1   CG2R53 -0.0280   1
       H1    HGR52  0.0900   1
       N2   NG2R50 -0.5410   1
       N3   NG2R51 -0.0310   1
      CA3    CG321 -0.1540   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.2210   1
      CB2   CG2DC3  0.0450   1
     HB21     HGA5  0.1500   1
     HB22     HGA5  0.1500   1
       C3    CG2O1  0.5100   2
       O3    OG2D1 -0.5100   2
     N2AL    NG2S1 -0.4700   3
     HNN2     HGP1  0.3100   3
     C2AL    CG331 -0.1100   3
     H2AL     HGA3  0.0900   3
     H2A1     HGA3  0.0900   3
     H2A2     HGA3  0.0900   3
  [ bonds ]
       C1    H1
       C1    N2
       C1    N3
       N2   CA2
       N3   CA3
       N3    C2
      CA3  HA31
      CA3  HA32
      CA3    C3
       C2    O2
       C2   CA2
      CA2   CB2
      CB2  HB21
      CB2  HB22
       C3    O3
       C3  N2AL
     N2AL  HNN2
     N2AL  C2AL
     C2AL  H2AL
     C2AL  H2A1
     C2AL  H2A2
  [ impropers ]
       C2   CA2    N3    O2
       C3   CA3  N2AL    O3

[ SM216 ]
; (4Z)-1-methyl-4-(phenylmethylidene)-4,5-dihydro-1H-imidazol-5-one
  [ atoms ]
       C1   CG2R53  0.2990   1
       H1    HGR52  0.0900   1
       N2   NG2R50 -0.5410   1
       N3   NG2R51 -0.0310   1
      CA3    CG331 -0.2710   1
     HA33     HGA3  0.0900   1
     HA31     HGA3  0.0900   1
     HA32     HGA3  0.0900   1
       C2   CG2R53  0.4070   1
       O2    OG2D1 -0.4890   1
      CA2   CG251O  0.2210   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
      CG2   CG2R61 -0.0000   2
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   2
      HD2    HGR61  0.1150   2
      CE1   CG2R61 -0.1150   2
      HE1    HGR61  0.1150   2
      CE2   CG2R61 -0.1150   2
      HE2    HGR61  0.1150   2
       CZ   CG2R61 -0.1150   2
       HZ    HGR61  0.1150   2
  [ bonds ]
       C1    H1
       C1    N2
       C1    N3
       N2   CA2
       N3   CA3
       N3    C2
      CA3  HA33
      CA3  HA31
      CA3  HA32
       C2    O2
       C2   CA2
      CA2   CB2
      CB2   HB2
      CB2   CG2
      CG2   CD1
      CG2   CD2
      CD1   HD1
      CD1   CE1
      CD2   HD2
      CD2   CE2
      CE1   HE1
      CE1    CZ
      CE2   HE2
      CE2    CZ
       CZ    HZ
  [ impropers ]
       C2   CA2    N3    O2

[ SM217 ]
; 1-propyl-2lambda4-triaza-1,2-diene
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   2
      HB1     HGA2  0.0900   2
      HB2     HGA2  0.0900   2
       CG    CG321  0.0770   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       ND    NG1T1 -0.5230   3
       NE    NG1T1  0.5630   3
       NZ    NG1T1 -0.2970   3
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   HG1
       CG   HG2
       CG    ND
       ND    NE
       NE    NZ

[ SM218 ]
; N-[(1S)-1-(1-methyl-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-2-yl)ethyl]acetamide
  [ atoms ]
     C1AL    CG331 -0.2700   1
     H1AL     HGA3  0.0900   1
     H1A1     HGA3  0.0900   1
     H1A2     HGA3  0.0900   1
      C11    CG2O1  0.5100   2
      O11    OG2D1 -0.5100   2
       N1    NG2S1 -0.4700   3
      HN1     HGP1  0.3100   3
      CA1    CG311  0.2700   3
      HA1     HGA1  0.0900   3
       CB    CG331 -0.2700   3
      HB1     HGA3  0.0900   3
      HB2     HGA3  0.0900   3
      HB3     HGA3  0.0900   3
       C1   CG2R53  0.2330   3
       N2   NG2R50 -0.6790   3
       N3   NG2R51 -0.0310   3
       C2   CG2R53  0.4070   3
       O2    OG2D1 -0.4890   3
      CA2   CG251O  0.4660   3
      CB2   CG2DC3 -0.5930   3
     HB21     HGA5  0.2300   3
     HB22     HGA5  0.2300   3
      CA3    CG331 -0.2440   3
     HA31     HGA3  0.0900   3
     HA32     HGA3  0.0900   3
     HA33     HGA3  0.0900   3
  [ bonds ]
     C1AL  H1AL
     C1AL  H1A1
     C1AL  H1A2
     C1AL   C11
      C11   O11
      C11    N1
       N1   HN1
       N1   CA1
      CA1   HA1
      CA1    CB
      CA1    C1
       CB   HB1
       CB   HB2
       CB   HB3
       C1    N2
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
       C2    O2
       C2   CA2
      CA2   CB2
      CB2  HB21
      CB2  HB22
      CA3  HA31
      CA3  HA32
      CA3  HA33
  [ impropers ]
      C11  C1AL    N1   O11
       C2   CA2    N3    O2
       C1   CA1    N2    N3

[ SM219 ]
; 3-ethenyl-1H-indole
  [ atoms ]
     HA22     HGA5  0.2100   1
     HA23     HGA5  0.2100   1
      CA2   CG2DC3 -0.4650   1
      CB2   CG2DC1 -0.1050   1
      HB2     HGA4  0.1500   1
       CG   CG2R51 -0.0300   1
      CD1   CG2R51 -0.1500   1
      HD1    HGR52  0.2200   1
      CD2   CG2RC0  0.1100   1
      NE1   NG2R51 -0.5100   1
      HNE     HGP1  0.3700   1
      CE2   CG2RC0  0.2400   1
      CE3   CG2R61 -0.2500   1
      HE3    HGR61  0.1700   1
      CZ2   CG2R61 -0.2700   1
      HZ2    HGR61  0.1600   1
      CZ3   CG2R61 -0.2000   1
      HZ3    HGR61  0.1400   1
      CH2   CG2R61 -0.1400   1
       HH    HGR61  0.1400   1
  [ bonds ]
     HA22   CA2
     HA23   CA2
      CA2   CB2
      CB2   HB2
      CB2    CG
       CG   CD1
       CG   CD2
      CD1   HD1
      CD1   NE1
      CD2   CE2
      CD2   CE3
      NE1   HNE
      NE1   CE2
      CE2   CZ2
      CE3   HE3
      CE3   CZ3
      CZ2   HZ2
      CZ2   CH2
      CZ3   HZ3
      CZ3   CH2
      CH2    HH

[ SM220 ]
; 4-ethenyl-1-methyl-1H-imidazol-5-ol
  [ atoms ]
      C14   CG2R53  0.2990   1
      H14    HGR52  0.0900   1
      N13   NG2R51 -0.0400   1
      C17    CG331 -0.0850   1
     H171     HGA3  0.0900   1
     H172     HGA3  0.0900   1
     H173     HGA3  0.0900   1
      C12   CG2R51  0.1040   1
      O25    OG311 -0.5040   1
       HO     HGP1  0.4310   1
      N15   NG2R50 -0.7000   1
       C9   CG2R51  0.1650   1
       C8   CG2DC1 -0.0200   1
       H8     HGA4  0.1500   1
       C7   CG2DC3 -0.5800   1
      H71     HGA5  0.2100   1
      H72     HGA5  0.2100   1
  [ bonds ]
      C14   H14
      C14   N13
      C14   N15
      N13   C17
      N13   C12
      C17  H171
      C17  H172
      C17  H173
      C12   O25
      C12    C9
      O25    HO
      N15    C9
       C9    C8
       C8    H8
       C8    C7
       C7   H71
       C7   H72

[ SM221 ]
; 1-(methylsulfanyl)propan-1-one
  [ atoms ]
       CB    CG331 -0.1650   1
      HB1     HGA3  0.0900   1
      HB2     HGA3  0.0900   1
      HB3     HGA3  0.0900   1
       SG    SG311 -0.1260   1
      CD1    CG2O2  0.4800   1
      OE2    OG2D1 -0.4530   1
      CG1    CG321 -0.1860   1
     HG13     HGA2  0.0900   1
     HG12     HGA2  0.0900   1
      CB1    CG331 -0.2700   1
     HB12     HGA3  0.0900   1
     HB13     HGA3  0.0900   1
     HB11     HGA3  0.0900   1
  [ bonds ]
       CB   HB1
       CB   HB2
       CB   HB3
       CB    SG
       SG   CD1
      CD1   OE2
      CD1   CG1
      CG1  HG13
      CG1  HG12
      CG1   CB1
      CB1  HB12
      CB1  HB13
      CB1  HB11
  [ impropers ]
      CD1   CG1   OE2    SG

[ SM224 ]
; (2S)-2-acetamido-N-(propan-2-ylidene)propanamide
  [ atoms ]
     N1AL    NG2S1 -0.4700   1
     HNN1     HGP1  0.3100   1
     C1AL    CG311  0.0700   1
     H1AL     HGA1  0.0900   1
     CB11    CG331 -0.2700   2
     H111     HGA3  0.0900   2
     H211     HGA3  0.0900   2
     H311     HGA3  0.0900   2
      C11    CG2O1  0.5100   3
      O11    OG2D1 -0.5100   3
      CAY    CG331 -0.2700   4
      HY1     HGA3  0.0900   4
      HY2     HGA3  0.0900   4
      HY3     HGA3  0.0900   4
       CY    CG2O1  0.5100   5
       OY    OG2D1 -0.5100   5
       N1    NG2D1 -0.4100   6
      CA1   CG2DC1  0.4420   6
      CB1    CG331 -0.1480   6
     HB11     HGA3  0.0900   6
     HB12     HGA3  0.0900   6
     HB13     HGA3  0.0900   6
       C1    CG331 -0.4240   6
      H11     HGA3  0.0900   6
      H12     HGA3  0.0900   6
      H13     HGA3  0.0900   6
  [ bonds ]
     N1AL  HNN1
     N1AL  C1AL
     N1AL    CY
     C1AL  H1AL
     C1AL  CB11
     C1AL   C11
     CB11  H111
     CB11  H211
     CB11  H311
      C11   O11
      C11    N1
      CAY   HY1
      CAY   HY2
      CAY   HY3
      CAY    CY
       CY    OY
       N1   CA1
      CA1   CB1
      CA1    C1
      CB1  HB11
      CB1  HB12
      CB1  HB13
       C1   H11
       C1   H12
       C1   H13
  [ impropers ]
      C11  C1AL    N1   O11
       CY   CAY  N1AL    OY

[ SM225 ]
; 2-ethylthiophene
  [ atoms ]
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
       CB    CG321 -0.1800   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       CG   CG2R51  0.1140   1
      CD2   CG2R51 -0.1720   1
      HD2    HGR51  0.1620   1
      SD1   SG2R50 -0.0030   1
      CE2   CG2R51 -0.2530   1
      HE2    HGR51  0.2070   1
      CE1   CG2R51 -0.2500   1
      HE1    HGR52  0.1950   1
  [ bonds ]
      HA3    CA
      HA2    CA
       CA    HA
       CA    CB
       CB   HB1
       CB   HB2
       CB    CG
       CG   CD2
       CG   SD1
      CD2   HD2
      CD2   CE2
      SD1   CE1
      CE2   HE2
      CE2   CE1
      CE1   HE1

[ SM227 ]
; 2-(N-ethylacetamido)-N-methylacetamide
  [ atoms ]
       CL    CG331 -0.1860   1
      HL1     HGA3  0.0900   1
      HL2     HGA3  0.0900   1
      HL3     HGA3  0.0900   1
      CLP    CG2O1  0.4160   1
       OL    OG2D1 -0.5310   1
        N    NG2S0 -0.4050   1
       CA    CG321  0.0160   1
      HA2     HGA2  0.0900   1
      HA3     HGA2  0.0900   1
       CB    CG321  0.0540   1
      HB2     HGA2  0.0900   1
      HB3     HGA2  0.0900   1
       CG    CG331 -0.2650   1
       HG     HGA3  0.0900   1
      HG2     HGA3  0.0900   1
      HG3     HGA3  0.0900   1
        C    CG2O1  0.4990   1
        O    OG2D1 -0.5170   1
       NR    NG2S1 -0.4420   1
       HR     HGP1  0.2990   1
       CR    CG331 -0.1080   1
      HR1     HGA3  0.0900   1
      HR2     HGA3  0.0900   1
      HR3     HGA3  0.0900   1
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP     N
        N    CA
        N    CB
       CA   HA2
       CA   HA3
       CA     C
       CB   HB2
       CB   HB3
       CB    CG
       CG    HG
       CG   HG2
       CG   HG3
        C     O
        C    NR
       NR    HR
       NR    CR
       CR   HR1
       CR   HR2
       CR   HR3
  [ impropers ]
      CLP    CL     N    OL
        C    CA    NR     O

[ SM233 ]
; 2-(4-ethyl-5-hydroxy-2-methyl-1H-imidazol-1-yl)-N-methylacetamide
  [ atoms ]
      CA1    CG331 -0.2290   1
      HA1     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       C1   CG2R53  0.3790   1
       N2   NG2R50 -0.7000   1
       N3   NG2R51 -0.0400   1
      CA2   CG2R51  0.1650   1
       C2   CG2R51  0.1040   1
       O2    OG311 -0.5040   1
       HO     HGP1  0.4320   1
      CB2    CG321 -0.1800   1
     HB21     HGA2  0.0900   1
     HB22     HGA2  0.0900   1
      CA3    CG321 -0.0570   1
     HA31     HGA2  0.0900   1
     HA32     HGA2  0.0900   1
      CG2    CG331 -0.2700   2
      HG1     HGA3  0.0900   2
      HG2     HGA3  0.0900   2
      HG3     HGA3  0.0900   2
       C3    CG2O1  0.5100   3
       O3    OG2D1 -0.5100   3
     N2AL    NG2S1 -0.4700   4
     HNN2     HGP1  0.3100   4
     C2AL    CG331 -0.1100   4
     H2AL     HGA3  0.0900   4
     H2A1     HGA3  0.0900   4
     H2A2     HGA3  0.0900   4
  [ bonds ]
      CA1   HA1
      CA1   HA3
      CA1   HA2
      CA1    C1
       C1    N2
       C1    N3
       N2   CA2
       N3    C2
       N3   CA3
      CA2    C2
      CA2   CB2
       C2    O2
       O2    HO
      CB2  HB21
      CB2  HB22
      CB2   CG2
      CA3  HA31
      CA3  HA32
      CA3    C3
      CG2   HG1
      CG2   HG2
      CG2   HG3
       C3    O3
       C3  N2AL
     N2AL  HNN2
     N2AL  C2AL
     C2AL  H2AL
     C2AL  H2A1
     C2AL  H2A2
  [ impropers ]
       C3   CA3  N2AL    O3

[ SM234 ]
; 2-amino-2-[3-(ethylsulfanyl)-2,3-dihydro-1,2-oxazol-5-yl]acetic acid
  [ atoms ]
       CA    CG331 -0.2700   1
       HA     HGA3  0.0900   1
      HA3     HGA3  0.0900   1
      HA2     HGA3  0.0900   1
       CB    CG321 -0.0690   1
      HB1     HGA2  0.0900   1
      HB2     HGA2  0.0900   1
       SG    SG311 -0.1940   1
       CD   CG3C51  0.2590   1
       HD     HGA1  0.0900   1
       NX   NG3C51 -0.3930   1
       HX     HGP1  0.3190   1
       CE   CG2R51 -0.5440   1
       HE    HGR51  0.3330   1
       OF   OG3C51 -0.1480   1
       CF   CG2R51  0.2130   1
       CI    CG314  0.2780   1
       HI     HGA1  0.0900   1
       NI    NG3P3 -0.1620   1
      HI1     HGP2  0.2590   1
      HI2     HGP2  0.2590   1
      HI3     HGP2  0.2590   1
       CJ    CG2O3  0.0950   1
      OJ1    OG2D2 -0.5620   1
      OJ2    OG2D2 -0.5620   1
  [ bonds ]
       CA    HA
       CA   HA3
       CA   HA2
       CA    CB
       CB   HB1
       CB   HB2
       CB    SG
       SG    CD
       CD    HD
       CD    NX
       CD    CE
       NX    HX
       NX    OF
       CE    HE
       CE    CF
       OF    CF
       CF    CI
       CI    HI
       CI    NI
       CI    CJ
       NI   HI1
       NI   HI2
       NI   HI3
       CJ   OJ1
       CJ   OJ2
  [ impropers ]
       CJ   OJ1   OJ2    CI

[ SM237 ]
; (4R)-3-acetyl-N-methyl-1,3-thiazolidine-4-carboxamide
  [ atoms ]
     C1AL    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      C11    CG2O1  0.5100   2
      O11    OG2D1 -0.5100   2
        N    NG2S0 -0.1500   3
       CA   CG3C51 -0.0360   3
       HA     HGA1  0.0900   3
       CB   CG3C52 -0.1590   3
      HB1     HGA2  0.0900   3
      HB2     HGA2  0.0900   3
       SG    SG311 -0.1280   3
       CD   CG3C52  0.0230   3
      HD1     HGA2  0.0900   3
      HD2     HGA2  0.0900   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
     N2AL    NG2S1 -0.4700   5
     HNN2     HGP1  0.3100   5
     C2AL    CG331 -0.1100   5
      H21     HGA3  0.0900   5
      H22     HGA3  0.0900   5
      H23     HGA3  0.0900   5
  [ bonds ]
      H22  C2AL
      H21  C2AL
     C2AL  N2AL
     C2AL   H23
       SG    CD
       SG    CB
     N2AL  HNN2
     N2AL     C
      HD2    CD
      HB2    CB
        C     O
        C    CA
       CD     N
       CD   HD1
       CB    CA
       CB   HB1
        N    CA
        N   C11
       CA    HA
      H11  C1AL
      H12  C1AL
      C11  C1AL
      C11   O11
     C1AL   H13
  [ impropers ]
      C11  C1AL     N   O11
        C    CA  N2AL     O

[ SM238 ]
; (2S)-1-acetyl-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
  [ atoms ]
     C1AL    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      C11    CG2O1  0.5100   2
      O11    OG2D1 -0.5100   2
        N    NG2S0 -0.2290   3
       CA   CG3C51  0.0650   3
       HA     HGA1  0.0900   3
       CB   CG2R51 -0.3800   3
       HB    HGR51  0.2840   3
       CG   CG2R51 -0.3580   3
       HG    HGR51  0.2730   3
       CD   CG3C52  0.0750   3
      HD1     HGA2  0.0900   3
      HD2     HGA2  0.0900   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
     N2AL    NG2S1 -0.4700   5
     HNN2     HGP1  0.3100   5
     C2AL    CG331 -0.1100   5
      H21     HGA3  0.0900   5
      H22     HGA3  0.0900   5
      H23     HGA3  0.0900   5
  [ bonds ]
      H23  C2AL
       HG    CG
      HD2    CD
     C2AL   H21
     C2AL  N2AL
     C2AL   H22
       CG    CB
       CG    CD
       HB    CB
     N2AL  HNN2
     N2AL     C
       CB    CA
       CD   HD1
       CD     N
        C     O
        C    CA
       CA     N
       CA    HA
        N   C11
      H11  C1AL
      C11  C1AL
      C11   O11
      H12  C1AL
     C1AL   H13
  [ impropers ]
      C11  C1AL     N   O11
        C    CA  N2AL     O

[ SM239 ]
; (2R)-1-acetyl-2-hydroxy-N-methylpyrrolidine-2-carboxamide
  [ atoms ]
     C1AL    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      C11    CG2O1  0.5100   2
      O11    OG2D1 -0.5100   2
        N    NG2S0 -0.1930   3
       CA   CG3C50  0.3580   3
       OA    OG311 -0.6170   3
       HO     HGP1  0.3790   3
       CB   CG3C52 -0.1660   3
      HB1     HGA2  0.0900   3
      HB2     HGA2  0.0900   3
       CG   CG3C52 -0.1690   3
      HG1     HGA2  0.0900   3
      HG2     HGA2  0.0900   3
       CD   CG3C52 -0.0360   3
      HD1     HGA2  0.0900   3
      HD2     HGA2  0.0900   3
        C    CG2O1  0.3700   3
        O    OG2D1 -0.4660   3
     N2AL    NG2S1 -0.4700   4
     HNN2     HGP1  0.3100   4
     C2AL    CG331 -0.1100   4
      H21     HGA3  0.0900   4
      H22     HGA3  0.0900   4
      H23     HGA3  0.0900   4
  [ bonds ]
      HG1    CG
      HD2    CD
      HB1    CB
       CG    CD
       CG   HG2
       CG    CB
      HD1    CD
       CD     N
        O     C
       CB   HB2
       CB    CA
      H11  C1AL
        C    CA
        C  N2AL
      H21  C2AL
        N    CA
        N   C11
       CA    OA
     C1AL   H12
     C1AL   C11
     C1AL   H13
      C11   O11
     C2AL  N2AL
     C2AL   H22
     C2AL   H23
     N2AL  HNN2
       OA    HO
  [ impropers ]
      C11  C1AL     N   O11
        C    CA  N2AL     O

[ SM240 ]
; N-[(methylcarbamothioyl)methyl]acetamide
  [ atoms ]
     C1AL    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      C11    CG2O1  0.5100   2
      O11    OG2D1 -0.5100   2
        N    NG2S1 -0.3460   3
       HN     HGP1  0.2420   3
       CA    CG321 -0.0140   3
      HA1     HGA2  0.0900   3
      HA2     HGA2  0.0900   3
        C    CG2O1  0.1680   3
        S    SG2D1 -0.2300   3
     N2AL    NG2S1 -0.4700   4
     HNN2     HGP1  0.3100   4
     C2AL    CG331 -0.1100   4
      H21     HGA3  0.0900   4
      H22     HGA3  0.0900   4
      H23     HGA3  0.0900   4
  [ bonds ]
        S     C
       HN     N
      H11  C1AL
      HA1    CA
      H13  C1AL
        N    CA
        N   C11
        C    CA
        C  N2AL
      H21  C2AL
       CA   HA2
     C1AL   C11
     C1AL   H12
      C11   O11
     N2AL  C2AL
     N2AL  HNN2
     C2AL   H22
     C2AL   H23
  [ impropers ]
      C11  C1AL     N   O11
        C    CA  N2AL     S

[ SM241 ]
; (2S,4S)-1-acetyl-4-fluoro-N-methylpyrrolidine-2-carboxamide
  [ atoms ]
     C1AL    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
      C11    CG2O1  0.5100   2
      O11    OG2D1 -0.5100   2
        N    NG2S0 -0.2650   3
       CA   CG3C51 -0.0470   3
       HA     HGA1  0.0900   3
      CBX   CG3C52 -0.1010   3
      HB1     HGA2  0.0900   3
      HB2     HGA2  0.0900   3
      CGX   CG3C51  0.0440   3
       HG     HGA6  0.0990   3
      FGX     FGA1 -0.2070   3
      CDX   CG3C52  0.0270   3
      HD1     HGA2  0.0900   3
      HD2     HGA2  0.0900   3
        C    CG2O1  0.5100   4
        O    OG2D1 -0.5100   4
     N2AL    NG2S1 -0.4700   5
     HNN2     HGP1  0.3100   5
     C2AL    CG331 -0.1100   5
      H21     HGA3  0.0900   5
      H22     HGA3  0.0900   5
      H23     HGA3  0.0900   5
  [ bonds ]
      O11   C11
       HA    CA
     HNN2  N2AL
      H11  C1AL
      C11  C1AL
      C11     N
      H12  C1AL
     C1AL   H13
       HG   CGX
     N2AL  C2AL
     N2AL     C
       CA     N
       CA     C
       CA   CBX
        N   CDX
      H22  C2AL
      HB1   CBX
      H23  C2AL
     C2AL   H21
        C     O
      CBX   CGX
      CBX   HB2
      HD2   CDX
      CGX   CDX
      CGX   FGX
      CDX   HD1
  [ impropers ]
      C11  C1AL     N   O11
        C    CA  N2AL     O

[ SM242 ]
; N-[(2Z)-4-(methylsulfanyl)butan-2-ylidene]acetamide
  [ atoms ]
       CL    CG331 -0.2700   1
      HL1     HGA3  0.0900   1
      HL2     HGA3  0.0900   1
      HL3     HGA3  0.0900   1
      CLP    CG2O1  0.5100   1
       OL    OG2D1 -0.5100   1
       N1    NG2D1 -0.4100   2
      CA1   CG2DC1  0.4420   2
      CB1    CG321 -0.0580   2
     HB11     HGA2  0.0900   2
     HB12     HGA2  0.0900   2
      CG1    CG321 -0.1400   2
     HG11     HGA2  0.0900   2
     HG12     HGA2  0.0900   2
       SD    SG311 -0.0900   2
       CE    CG331 -0.2200   2
     HE11     HGA3  0.0900   2
     HE12     HGA3  0.0900   2
     HE13     HGA3  0.0900   2
       C1    CG331 -0.4240   2
      H11     HGA3  0.0900   2
      H13     HGA3  0.0900   2
      H14     HGA3  0.0900   2
  [ bonds ]
       CL   HL1
       CL   HL2
       CL   HL3
       CL   CLP
      CLP    OL
      CLP    N1
       N1   CA1
      CA1   CB1
      CA1    C1
      CB1  HB11
      CB1  HB12
      CB1   CG1
      CG1  HG11
      CG1  HG12
      CG1    SD
       SD    CE
       CE  HE11
       CE  HE12
       CE  HE13
       C1   H11
       C1   H13
       C1   H14
  [ impropers ]
      CLP    CL    N1    OL
      CA1   CB1    C1    N1

[ STYR ]
; C8H8, styrene, xxwy & oashi
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   2
      HD1    HGR61  0.1150   2
      CD2   CG2R61 -0.1150   3
      HD2    HGR61  0.1150   3
      CE1   CG2R61 -0.1150   4
      HE1    HGR61  0.1150   4
      CE2   CG2R61 -0.1150   5
      HE2    HGR61  0.1150   5
       CZ   CG2R61  0.0000   6
       C1   CG2DC1 -0.1500   7
       H1     HGA4  0.1500   7
       C2   CG2DC3 -0.4200   8
      H21     HGA5  0.2100   8
      H22     HGA5  0.2100   8
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    C1
       C1    C2
       C1    H1
       C2   H21
       C2   H22

[ T2FD ]
; C4H6FO5P, THF with PO3  on c3, F (alpha, down) on c2
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0500   1
      C4'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C51  0.0500   1
     H21'     HGA6  0.1100   1
      F2'     FGA1 -0.2200   1
      C3'   CG3C51 -0.0600   1
     H31'     HGA1  0.0900   1
      O3'    OG303 -0.4000   2
        P      PG2  1.1000   2
      O1P    OG2P1 -0.9000   2
      O2P    OG2P1 -0.9000   2
      O3P    OG2P1 -0.9000   2
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'   F2'
      C2'  H21'
      C3'  H31'
      C4'  H41'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3P

[ T2FU ]
; C4H6FO5P, THF with PO3  on c3, F (beta, up) on c2
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0500   1
      C4'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C51  0.0500   1
     H22'     HGA6  0.1100   1
      F2'     FGA1 -0.2200   1
      C3'   CG3C51 -0.0600   1
     H31'     HGA1  0.0900   1
      O3'    OG303 -0.4000   2
        P      PG2  1.1000   2
      O1P    OG2P1 -0.9000   2
      O2P    OG2P1 -0.9000   2
      O3P    OG2P1 -0.9000   2
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'   F2'
      C2'  H22'
      C3'  H31'
      C4'  H41'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3P

[ T3PH ]
; C4H8O5P, monoanionic 3'phosphate-tetrahydrofuran
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C51  0.0100   3
     H31'     HGA1  0.0900   3
      O3'    OG303 -0.6200   3
        P      PG1  1.5000   3
      O1P    OG2P1 -0.8200   3
      O2P    OG2P1 -0.8200   3
      O3T    OG311 -0.6700   3
      H3T     HGP1  0.3300   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H41'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3T
      O3T   H3T

[ T3PM ]
; C5H10O5P, 3'phosphate-hydroxyl-tetrahydrofuran (phosphate -1)
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C51  0.0100   3
     H31'     HGA1  0.0900   3
      O3'    OG303 -0.5700   4
        P      PG1  1.5000   4
      O1P    OG2P1 -0.7800   4
      O2P    OG2P1 -0.7800   4
      O3T    OG303 -0.5700   4
      C3T    CG331 -0.1700   4
     H3T1     HGA3  0.0900   4
     H3T2     HGA3  0.0900   4
     H3T3     HGA3  0.0900   4
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H41'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3T
      O3T   C3T
      C3T  H3T1
      C3T  H3T2
      C3T  H3T3

[ T5PH ]
; C5H10O5P, 5'-phosphate-methyl-tetrahydrofuran (phosphate -1)
  [ atoms ]
      C5'    CG321 -0.0800   1
      H5'     HGA2  0.0900   1
     H5''     HGA2  0.0900   1
      O5'    OG303 -0.6200   1
        P      PG1  1.5000   1
      O1P    OG2P1 -0.8200   1
      O2P    OG2P1 -0.8200   1
      O3P    OG311 -0.6700   1
      H5T     HGP1  0.3300   1
      O4'   OG3C51 -0.4000   2
      C1'   CG3C52  0.0200   2
      H1'     HGA2  0.0900   2
     H1''     HGA2  0.0900   2
      C4'   CG3C51  0.1100   2
     H4''     HGA1  0.0900   2
      C2'   CG3C52 -0.1800   3
      H2'     HGA2  0.0900   3
     H2''     HGA2  0.0900   3
      C3'   CG3C52 -0.1800   4
      H3'     HGA2  0.0900   4
     H3''     HGA2  0.0900   4
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C1'   H1'
      C1'  H1''
      C2'   H2'
      C2'  H2''
      C3'   H3'
      C3'  H3''
      C4'  H4''
      C5'   H5'
      C5'  H5''
      C5'   O5'
      O5'     P
        P   O1P
        P   O2P
        P   O3P
      O3P   H5T

[ TADE ]
; C9H11N5O, thf with adenine
  [ atoms ]
       C5   CG2RC0  0.2800   1
       N7   NG2R50 -0.7100   1
       C8   CG2R53  0.3400   1
       H8    HGR52  0.1200   1
       N9   NG2R51 -0.0500   1
       N1   NG2R62 -0.7400   1
       C2   CG2R64  0.5000   1
       H2    HGR62  0.1300   1
       N3   NG2R62 -0.7500   1
       C4   CG2RC0  0.4300   1
       C6   CG2R64  0.4600   1
       N6    NG2S3 -0.7700   1
      H61     HGP4  0.3800   1
      H62     HGP4  0.3800   1
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C52 -0.1800   3
     H31'     HGA2  0.0900   3
     H32'     HGA2  0.0900   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C3'  H32'
      C4'  H41'
      C4'  H42'
      C1'    N9
       N9    C4
       N9    C8
       C4    N3
       C2    N1
       C6    N6
       N6   H61
       N6   H62
       C6    C5
       C5    N7
       C8    H8
       C2    H2
       N1    C6
       C2    N3
       C4    C5
       N7    C8
  [ impropers ]
       C6    C5    N1    N6
       N6   H62   H61    C6

[ TBOH ]
; C4H10O, t-butanol, xxwy
  [ atoms ]
        C    CG301  0.2300   1
        O    OG311 -0.6500   1
       HO     HGP1  0.4200   1
       C1    CG331 -0.2700   2
      H11     HGA3  0.0900   2
      H12     HGA3  0.0900   2
      H13     HGA3  0.0900   2
       C2    CG331 -0.2700   3
      H21     HGA3  0.0900   3
      H22     HGA3  0.0900   3
      H23     HGA3  0.0900   3
       C3    CG331 -0.2700   4
      H31     HGA3  0.0900   4
      H32     HGA3  0.0900   4
      H33     HGA3  0.0900   4
  [ bonds ]
       C1     C
       C2     C
       C3     C
        C     O
        O    HO
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33

[ TBRE ]
; C2H3Br3, 1,1,1-tribromoethane, adm jr.
  [ atoms ]
       C1    CG301 -0.1200   1
     BR11    BRGA3 -0.0100   1
     BR12    BRGA3 -0.0100   1
     BR13    BRGA3 -0.0100   1
       C2    CG331 -0.1200   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
       C1  BR11
       C1  BR12
       C1  BR13
       C1    C2
       C2   H21
       C2   H22
       C2   H23

[ TC243C ]
; C8H6N2O, 4(3H)-quinazolinone (CAS # 491-36-1), isg
  [ atoms ]
      H10    HGR62  0.1500   1
       H3    HGR61  0.1150   1
       H2    HGR61  0.1150   1
       H1    HGR61  0.1150   1
       H6    HGR61  0.1150   1
       H9     HGP1  0.3500   1
      C10   CG2R64  0.4400   1
      N11   NG2R62 -0.7700   1
       C4   CG2R62  0.3400   1
       C3   CG2R61 -0.1150   1
       C2   CG2R61 -0.1150   1
       C1   CG2R61 -0.1150   1
       C6   CG2R61 -0.1150   1
       C5   CG2R62  0.1900   1
       C8   CG2R63  0.0900   1
       O8    OG2D4 -0.4000   1
       N9   NG2R61 -0.3900   1
  [ bonds ]
      C10   H10
      C10   N11
      C10    N9
      N11    C4
       C4    C3
       C4    C5
       C3    H3
       C3    C2
       C2    H2
       C2    C1
       C1    H1
       C1    C6
       C6    H6
       C6    C5
       C5    C8
       C8    O8
       C8    N9
       N9    H9
  [ impropers ]
       C8    C5    N9    O8

[ TCLE ]
; C2H3Cl3, 1,1,1-trichloroethane, adm jr.
  [ atoms ]
       C1    CG301 -0.2400   1
     CL11    CLGA3  0.1400   1
     CL12    CLGA3  0.1400   1
     CL13    CLGA3  0.1400   1
       C2    CG331 -0.4500   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
  [ bonds ]
       C1  CL11
       C1  CL12
       C1  CL13
       C1    C2
       C2   H21
       C2   H22
       C2   H23

[ TCYT ]
; C8H11N3O2, THF with cytosine
  [ atoms ]
       N1   NG2R61 -0.1300   1
       C6   CG2R62  0.0500   1
       H6    HGR62  0.1700   1
       C2   CG2R63  0.5200   1
       O2    OG2D4 -0.4900   1
       N3   NG2R62 -0.6600   1
       C4   CG2R64  0.6500   1
       N4    NG2S3 -0.7500   1
      H41     HGP4  0.3700   1
      H42     HGP4  0.3300   1
       C5   CG2R62 -0.1300   1
       H5    HGR62  0.0700   1
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C52 -0.1800   3
     H31'     HGA2  0.0900   3
     H32'     HGA2  0.0900   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C3'  H32'
      C4'  H41'
      C4'  H42'
      C1'    N1
       N1    C2
       N1    C6
       C4    N4
       N4   H41
       N4   H42
       C2    N3
       C4    C5
       C5    H5
       C6    H6
       C2    O2
       C5    C6
       N3    C4
  [ impropers ]
       C4    C5    N3    N4
       C2    N1    N3    O2
       N4   H42   H41    C4

[ TEA ]
; C8H20N, tetra ethylammonium (TEA)
  [ atoms ]
        N    NG3P0 -0.6000   1
       C1    CG324 -0.1000   1
       C2    CG324 -0.1000   1
       C3    CG324 -0.1000   1
       C4    CG324 -0.1000   1
      H11     HGP5  0.2500   1
      H12     HGP5  0.2500   1
      H21     HGP5  0.2500   1
      H22     HGP5  0.2500   1
      H31     HGP5  0.2500   1
      H32     HGP5  0.2500   1
      H41     HGP5  0.2500   1
      H42     HGP5  0.2500   1
       C5    CG331 -0.2700   2
      H51     HGA3  0.0900   2
      H52     HGA3  0.0900   2
      H53     HGA3  0.0900   2
       C6    CG331 -0.2700   3
      H61     HGA3  0.0900   3
      H62     HGA3  0.0900   3
      H63     HGA3  0.0900   3
       C7    CG331 -0.2700   4
      H71     HGA3  0.0900   4
      H72     HGA3  0.0900   4
      H73     HGA3  0.0900   4
       C8    CG331 -0.2700   5
      H81     HGA3  0.0900   5
      H82     HGA3  0.0900   5
      H83     HGA3  0.0900   5
  [ bonds ]
        N    C1
        N    C2
        N    C3
        N    C4
       C1   H11
       C1   H12
       C1    C5
       C2   H21
       C2   H22
       C2    C6
       C3   H31
       C3   H32
       C3    C7
       C4   H41
       C4   H42
       C4    C8
       C5   H51
       C5   H52
       C5   H53
       C6   H61
       C6   H62
       C6   H63
       C7   H71
       C7   H72
       C7   H73
       C8   H81
       C8   H82
       C8   H83

[ TEAZ ]
; C1H2N4, 1H-tetrazole  pchat
  [ atoms ]
       C1   CG2R53  0.2350   1
       H1    HGR52  0.1530   1
       N2   NG2R50 -0.4000   1
       N3   NG2R50 -0.1160   1
       N4   NG2R50 -0.3000   1
       N5   NG2R51  0.1570   1
       H5     HGP1  0.2710   1
  [ bonds ]
       C1    N5
       C1    H1
       C1    N2
       N2    N3
       N3    N4
       N4    N5
       N5    H5

[ TFE ]
; C2H3F3O, trifluoroethanol
  [ atoms ]
       O1    OG311 -0.5900   1
      HO1     HGP1  0.4100   1
      H11     HGA2  0.0900   1
      H12     HGA2  0.0900   1
       C1    CG321  0.0800   1
      F21     FGA3 -0.1400   1
      F22     FGA3 -0.1400   1
      F23     FGA3 -0.1400   1
       C2    CG302  0.3400   1
  [ bonds ]
       C1   H11
       C1   H12
       C1    O1
       O1   HO1
       C1    C2
       C2   F21
       C2   F22
       C2   F23

[ TFET ]
; C2H3F3, trifluoroethane
  [ atoms ]
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
       C1    CG331 -0.2000   1
      F21     FGA3 -0.1500   1
      F22     FGA3 -0.1500   1
      F23     FGA3 -0.1500   1
       C2    CG302  0.3800   1
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2   F21
       C2   F22
       C2   F23

[ TGUA ]
; C9H11N5O2, thf with guanine
  [ atoms ]
       N9   NG2R51 -0.0200   1
       C4   CG2RC0  0.2600   1
       N3   NG2R62 -0.7400   1
       C2   CG2R64  0.7500   1
       N1   NG2R61 -0.3400   1
       H1     HGP1  0.2600   1
       N2    NG2S3 -0.6800   1
      H21     HGP4  0.3200   1
      H22     HGP4  0.3500   1
       C6   CG2R63  0.5400   1
       O6    OG2D4 -0.5100   1
       C5   CG2RC0  0.0000   1
       N7   NG2R50 -0.6000   1
       C8   CG2R53  0.2500   1
       H8    HGR52  0.1600   1
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C52 -0.1800   3
     H31'     HGA2  0.0900   3
     H32'     HGA2  0.0900   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C3'  H32'
      C4'  H41'
      C4'  H42'
      C1'    N9
       N9    C4
       N9    C8
       C4    N3
       C2    N2
       C2    N1
       N2   H21
       N2   H22
       N1    H1
       N1    C6
       C6    C5
       C5    N7
       C8    H8
       C2    N3
       C4    C5
       N7    C8
       C6    O6
  [ impropers ]
       C2    N1    N3    N2
       N2   H22   H21    C2
       C6    C5    N1    O6

[ TH3P ]
; C4H7O5P, 3'phosphate-hydroxyl-tetrahydrofuran (phosphate -2)
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C51 -0.0900   3
     H31'     HGA1  0.0900   3
      O3'    OG303 -0.4000   4
        P      PG2  1.1000   4
      O1P    OG2P1 -0.9000   4
      O2P    OG2P1 -0.9000   4
      O3P    OG2P1 -0.9000   4
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H41'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3P

[ TH5H ]
; C5H10O2, 5'-hydroxy-methyl-tetrahydrofuran (phosphate -2)
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
      H1'     HGA2  0.0900   1
     H1''     HGA2  0.0900   1
      C4'   CG3C51  0.1100   1
     H4''     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
      H2'     HGA2  0.0900   2
     H2''     HGA2  0.0900   2
      C3'   CG3C52 -0.1800   3
      H3'     HGA2  0.0900   3
     H3''     HGA2  0.0900   3
      C5'    CG321  0.0500   4
      H5'     HGA2  0.0900   4
     H5''     HGA2  0.0900   4
      O5'    OG311 -0.6500   4
      H5T     HGP1  0.4200   4
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C1'   H1'
      C1'  H1''
      C2'   H2'
      C2'  H2''
      C3'   H3'
      C3'  H3''
      C4'  H4''
      C5'   H5'
      C5'  H5''
      C5'   O5'
      O5'   H5T

[ TH5P ]
; C5H9O5P, 5'-phosphate-methyl-tetrahydrofuran (phosphate -2)
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
      H1'     HGA2  0.0900   1
     H1''     HGA2  0.0900   1
      C4'   CG3C51  0.1100   1
     H4''     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
      H2'     HGA2  0.0900   2
     H2''     HGA2  0.0900   2
      C3'   CG3C52 -0.1800   3
      H3'     HGA2  0.0900   3
     H3''     HGA2  0.0900   3
      C5'    CG321 -0.1800   4
      H5'     HGA2  0.0900   4
     H5''     HGA2  0.0900   4
      O5'    OG303 -0.4000   5
        P      PG2  1.1000   5
      O1P    OG2P1 -0.9000   5
      O2P    OG2P1 -0.9000   5
      O3P    OG2P1 -0.9000   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C1'   H1'
      C1'  H1''
      C2'   H2'
      C2'  H2''
      C3'   H3'
      C3'  H3''
      C4'  H4''
      C5'   H5'
      C5'  H5''
      C5'   O5'
      O5'     P
        P   O1P
        P   O2P
        P   O3P

[ THAO ]
; C8H12N2O3, Nucleoside analogue with imidazole
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
     H31'     HGA1  0.0900   3
      C3'   CG3C51  0.1400   3
      O3'    OG311 -0.6500   3
     H32'     HGP1  0.4200   3
      C5'    CG321  0.0500   4
     H51'     HGA2  0.0900   4
     H52'     HGA2  0.0900   4
      O5'    OG311 -0.6500   4
      H5T     HGP1  0.4200   4
       CG   CG2R51 -0.0500   5
       HG    HGR52  0.0900   5
      CD2   CG2R51  0.2200   5
      HD2    HGR52  0.1000   5
      ND1   NG2R51 -0.0400   5
      CE1   CG2R53  0.2500   5
      HE1    HGR52  0.1300   5
      NE2   NG2R50 -0.7000   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'   O5'
      O5'   H5T
      O3'  H32'
      C1'   ND1
      ND1   CE1
      NE2   CD2
       CG   ND1
      CE1   HE1
      CD2   HD2
       CG    HG
       CG   CD2
      CE1   NE2

[ THAZ ]
; C3H3NS, thiazole
  [ atoms ]
       C1   CG2R51 -0.3000   1
       H1    HGR52  0.2100   1
       C2   CG2R51  0.2000   1
       H2    HGR52  0.1300   1
       N3   NG2R50 -0.6100   1
       C4   CG2R53  0.2200   1
       H4    HGR52  0.1400   1
       S5   SG2R50  0.0100   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    N3
       N3    C4
       C4    H4
       C4    S5
       S5    C1

[ THFA ]
; C8H12N2O2, THF-OH-CH3-IM
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
     H31'     HGA1  0.0900   3
      C3'   CG3C51  0.1400   3
      O3'    OG311 -0.6500   3
     H32'     HGP1  0.4200   3
      C5'    CG331 -0.2700   4
     H51'     HGA3  0.0900   4
     H52'     HGA3  0.0900   4
     H53'     HGA3  0.0900   4
       CG   CG2R51 -0.0500   5
       HG    HGR52  0.0900   5
      CD2   CG2R51  0.2200   5
      HD2    HGR52  0.1000   5
      ND1   NG2R51 -0.0400   5
      CE1   CG2R53  0.2500   5
      HE1    HGR52  0.1300   5
      NE2   NG2R50 -0.7000   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'  H53'
      O3'  H32'
      C1'   ND1
      ND1   CE1
      NE2   CD2
       CG   ND1
      CE1   HE1
      CD2   HD2
       CG    HG
       CG   CD2
      CE1   NE2

[ THFC ]
; C5H10O2, THF-3'-OH-4'-CH3
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
     H31'     HGA1  0.0900   3
      C3'   CG3C51  0.1400   3
      O3'    OG311 -0.6500   3
     H32'     HGP1  0.4200   3
      C5'    CG331 -0.2700   4
     H51'     HGA3  0.0900   4
     H52'     HGA3  0.0900   4
     H53'     HGA3  0.0900   4
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'  H53'
      O3'  H32'

[ THFI ]
; C7H10N2O, imidazole analog with THF ring
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C52 -0.1800   3
     H31'     HGA2  0.0900   3
     H32'     HGA2  0.0900   3
       CG   CG2R51 -0.0500   4
       HG    HGR52  0.0900   4
      CD2   CG2R51  0.2200   4
      HD2    HGR52  0.1000   4
      ND1   NG2R51 -0.0400   4
      CE1   CG2R53  0.2500   4
      HE1    HGR52  0.1300   4
      NE2   NG2R50 -0.7000   4
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C1'   ND1
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C3'  H32'
      C4'  H41'
      C4'  H42'
      ND1   CE1
      CE1   NE2
      NE2   CD2
      CD2    CG
       CG   ND1
      CE1   HE1
      CD2   HD2
       CG    HG

[ THFM ]
; C5H10O, Methyl-tetrahydrofuran
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
      C2'   CG3C52 -0.1800   1
      C3'   CG3C52 -0.1800   1
      C4'   CG3C51  0.1100   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
     H21'     HGA2  0.0900   1
     H22'     HGA2  0.0900   1
     H31'     HGA2  0.0900   1
     H32'     HGA2  0.0900   1
     H42'     HGA1  0.0900   1
      C5'    CG331 -0.2700   2
     H51'     HGA3  0.0900   2
     H52'     HGA3  0.0900   2
     H53'     HGA3  0.0900   2
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C4'   C5'
      C1'  H11'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C3'  H32'
      C4'  H42'
      C5'  H51'
      C5'  H52'
      C5'  H53'

[ THFO ]
; C4H8O2, 3'-hydroxyl-tetrahydrofuran
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
      C2'   CG3C52 -0.1800   1
      C4'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
     H21'     HGA2  0.0900   1
     H22'     HGA2  0.0900   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C3'   CG3C51  0.1400   2
     H31'     HGA1  0.0900   2
      O3'    OG311 -0.6500   2
     H32'     HGP1  0.4200   2
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H41'
      C4'  H42'
      O3'  H32'

[ THIP ]
; C4H4S, thiophene
  [ atoms ]
       C1   CG2R51 -0.0600   1
       H1    HGR52  0.1800   1
       C2   CG2R51 -0.2400   1
       H2    HGR51  0.1700   1
       C3   CG2R51 -0.2400   1
       H3    HGR51  0.1700   1
       C4   CG2R51 -0.0600   1
       H4    HGR52  0.1800   1
       S5   SG2R50 -0.1000   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    S5
       S5    C1

[ THMI ]
; C8H12N2O, thf-ch3-imidazole
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C52 -0.1800   3
     H31'     HGA2  0.0900   3
     H32'     HGA2  0.0900   3
      C5'    CG331 -0.2700   4
     H51'     HGA3  0.0900   4
     H52'     HGA3  0.0900   4
     H53'     HGA3  0.0900   4
       CG   CG2R51 -0.0500   5
       HG    HGR52  0.0900   5
      CD2   CG2R51  0.2200   5
      HD2    HGR52  0.1000   5
      ND1   NG2R51 -0.0400   5
      CE1   CG2R53  0.2500   5
      HE1    HGR52  0.1300   5
      NE2   NG2R50 -0.7000   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C1'   ND1
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C3'  H32'
      C4'  H42'
      C4'   C5'
      C5'  H51'
      C5'  H52'
      C5'  H53'
      ND1   CE1
      NE2   CD2
       CG   ND1
      CE1   HE1
      CD2   HD2
       CG    HG
       CG   CD2
      CE1   NE2

[ THPS ]
; C5H10S, tetrahydro-thiopyran (thiane)
  [ atoms ]
       S1    SG311 -0.2400   1
       C2    CG321 -0.0600   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       C3    CG321 -0.1800   1
      H31     HGA2  0.0900   1
      H32     HGA2  0.0900   1
       C4    CG321 -0.1800   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       C5    CG321 -0.1800   1
      H51     HGA2  0.0900   1
      H52     HGA2  0.0900   1
       C6    CG321 -0.0600   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
  [ bonds ]
       S1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    S1
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62

[ TICA ]
; C10H14N2O1, 4,5,6,7-Tetrahydro-1H-indole-carboxy-amide, xxwy
  [ atoms ]
       C1    CG321 -0.1800   1
       H4     HGA2  0.0900   1
       H5     HGA2  0.0900   1
       C2    CG321 -0.1800   1
       H6     HGA2  0.0900   1
       H1     HGA2  0.0900   1
       C3    CG321 -0.1800   1
       H7     HGA2  0.0900   1
       H8     HGA2  0.0900   1
       C4   CG2R51  0.0800   1
       C5   CG2R51 -0.0600   1
       C6    CG321 -0.1800   1
       H9     HGA2  0.0900   1
      H10     HGA2  0.0900   1
       C7   CG2R51 -0.1800   1
      H11    HGR51  0.1800   1
       C8   CG2R51 -0.2000   1
      H12    HGR52  0.2200   1
       N1   NG2R51 -0.2000   1
       C9    CG2O6  0.5200   1
        O    OG2D1 -0.4600   1
       N2    NG2S1 -0.4000   1
      C10    CG331 -0.0300   1
      H13     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
      H14     HGP1  0.2600   1
  [ bonds ]
       C1    H4
       C1    H5
       C1    C2
       C1    C6
       C2    H6
       C2    H1
       C2    C3
       C3    H7
       C3    H8
       C3    C4
       C4    C5
       C4    N1
       C5    C6
       C5    C7
       C6    H9
       C6   H10
       C7   H11
       C7    C8
       C8   H12
       C8    N1
       N1    C9
       C9     O
       C9    N2
       N2   C10
       N2   H14
      C10   H13
      C10    H2
      C10    H3
  [ impropers ]
       C9    N1    N2     O

[ TM3P ]
; C5H9O5P, 4'-methyl,3'-phosphate tetrahydrofuran (phosphate -2)
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C51 -0.0900   3
     H31'     HGA1  0.0900   3
      O3'    OG303 -0.4000   4
        P      PG2  1.1000   4
      O1P    OG2P1 -0.9000   4
      O2P    OG2P1 -0.9000   4
      O3P    OG2P1 -0.9000   4
      C5'    CG331 -0.2700   5
     H51'     HGA3  0.0900   5
     H52'     HGA3  0.0900   5
     H53'     HGA3  0.0900   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3P
      C4'   C5'
      C5'  H51'
      C5'  H52'
      C5'  H53'

[ TMAM ]
; C3H9N, trimethylamine, adm jr.
  [ atoms ]
       N1    NG301 -0.6300   1
       C1   CG3AM0 -0.0600   1
       C2   CG3AM0 -0.0600   1
       C3   CG3AM0 -0.0600   1
      H11   HGAAM0  0.0900   1
      H12   HGAAM0  0.0900   1
      H13   HGAAM0  0.0900   1
      H21   HGAAM0  0.0900   1
      H22   HGAAM0  0.0900   1
      H23   HGAAM0  0.0900   1
      H31   HGAAM0  0.0900   1
      H32   HGAAM0  0.0900   1
      H33   HGAAM0  0.0900   1
  [ bonds ]
       N1    C1
       N1    C2
       N1    C3
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33

[ TMAO ]
; C3H9NO, trimethylamine N-oxide, xxwy & ejd
  [ atoms ]
        N    NG3P0 -0.8300   1
       C1    CG334 -0.3500   1
       C2    CG334 -0.3500   1
       C3    CG334 -0.3500   1
       O1    OG312 -0.3700   1
      H11     HGP5  0.2500   1
      H12     HGP5  0.2500   1
      H13     HGP5  0.2500   1
      H21     HGP5  0.2500   1
      H22     HGP5  0.2500   1
      H23     HGP5  0.2500   1
      H31     HGP5  0.2500   1
      H32     HGP5  0.2500   1
      H33     HGP5  0.2500   1
  [ bonds ]
        N    C1
        N    C2
        N    C3
        N    O1
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33

[ TMAOP ]
; C3H10NO,, protonated trimethylammoniumoxide (TMAO)
  [ atoms ]
        N    NG3P0 -0.5300   1
       C1    CG334 -0.3500   1
       C2    CG334 -0.3500   1
       C3    CG334 -0.3500   1
      H11     HGP5  0.2500   1
      H12     HGP5  0.2500   1
      H13     HGP5  0.2500   1
      H21     HGP5  0.2500   1
      H22     HGP5  0.2500   1
      H23     HGP5  0.2500   1
      H31     HGP5  0.2500   1
      H32     HGP5  0.2500   1
      H33     HGP5  0.2500   1
        O    OG311 -0.1700   1
       HO     HGP1  0.5000   1
  [ bonds ]
        N    C1
        N    C2
        N    C3
        N     O
        O    HO
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33

[ TMFD ]
; C5H8FO5P, Flourine on C2' (alpha, down) with ch3 on c4', opo3 on c3', oh on c2'
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0500   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C2'   CG3C51  0.0500   1
     H21'     HGA6  0.1100   1
      F2'     FGA1 -0.2200   1
      C3'   CG3C51 -0.0600   1
     H31'     HGA1  0.0900   1
      O3'    OG303 -0.4000   2
        P      PG2  1.1000   2
      O1P    OG2P1 -0.9000   2
      O2P    OG2P1 -0.9000   2
      O3P    OG2P1 -0.9000   2
      C5'    CG331 -0.2700   3
     H51'     HGA3  0.0900   3
     H52'     HGA3  0.0900   3
     H53'     HGA3  0.0900   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C1'  H11'
      C1'  H12'
      C2'   F2'
      C2'  H21'
      C3'   O3'
      C3'  H31'
      O3'     P
        P   O1P
        P   O2P
        P   O3P
      C4'   C5'
      C5'  H51'
      C5'  H52'
      C5'  H53'
      C4'  H42'

[ TMFU ]
; C5H8FO5P, THF with ch3 on c4', opo3 on c3', F (beta, up) on c2'
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0500   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C2'   CG3C51  0.0500   1
     H22'     HGA6  0.1100   1
      F2'     FGA1 -0.2200   1
      C3'   CG3C51 -0.0600   1
     H31'     HGA1  0.0900   1
      O3'    OG303 -0.4000   2
        P      PG2  1.1000   2
      O1P    OG2P1 -0.9000   2
      O2P    OG2P1 -0.9000   2
      O3P    OG2P1 -0.9000   2
      C5'    CG331 -0.2700   3
     H51'     HGA3  0.0900   3
     H52'     HGA3  0.0900   3
     H53'     HGA3  0.0900   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C1'  H11'
      C1'  H12'
      C2'  H22'
      C2'   F2'
      C3'   O3'
      C3'  H31'
      O3'     P
        P   O1P
        P   O2P
        P   O3P
      C4'   C5'
      C5'  H51'
      C5'  H52'
      C5'  H53'
      C4'  H42'

[ TMOR ]
; C4H10NS, thiomorpholine
  [ atoms ]
       S1    SG311 -0.1200   0
       C2    CG321 -0.1200   0
      H21     HGA2  0.0900   0
      H22     HGA2  0.0900   0
       C3    CG324  0.2000   0
      H31     HGA2  0.0900   0
      H32     HGA2  0.0900   0
       N4    NG3P2 -0.4000   0
      H41     HGP2  0.3200   0
      H42     HGP2  0.3200   0
       C5    CG324  0.2000   0
      H51     HGA2  0.0900   0
      H52     HGA2  0.0900   0
       C6    CG321 -0.1200   0
      H61     HGA2  0.0900   0
      H62     HGA2  0.0900   0
  [ bonds ]
       S1    C2
       C2    C3
       C3    N4
       N4    C5
       C5    C6
       C6    S1
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       N4   H41
       N4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62

[ TMPM ]
; C6H12O5P, 4'-methyl,3'-methylphosphate tetrahydrofuran (phosphate -1)
  [ atoms ]
      O4'   OG3C51 -0.4000   1
      C1'   CG3C52  0.0200   1
     H11'     HGA2  0.0900   1
     H12'     HGA2  0.0900   1
      C4'   CG3C51  0.1100   1
     H42'     HGA1  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C51  0.0100   3
     H31'     HGA1  0.0900   3
      O3'    OG303 -0.5700   4
        P      PG1  1.5000   4
      O1P    OG2P1 -0.7800   4
      O2P    OG2P1 -0.7800   4
      O3P    OG303 -0.5700   4
      C3T    CG331 -0.1700   4
     H3T1     HGA3  0.0900   4
     H3T2     HGA3  0.0900   4
     H3T3     HGA3  0.0900   4
      C5'    CG331 -0.2700   5
     H51'     HGA3  0.0900   5
     H52'     HGA3  0.0900   5
     H53'     HGA3  0.0900   5
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C3'   O3'
      C1'  H11'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C4'  H42'
      O3'     P
        P   O1P
        P   O2P
        P   O3P
      O3P   C3T
      C3T  H3T1
      C3T  H3T2
      C3T  H3T3
      C4'   C5'
      C5'  H51'
      C5'  H52'
      C5'  H53'

[ TOLU ]
; C7H8, toluene, copied from pedro/toppar_aromatics.str for gsk/ibm
  [ atoms ]
       CG   CG2R61 -0.1150   1
       HG    HGR61  0.1150   1
      CD1   CG2R61 -0.1150   1
      HD1    HGR61  0.1150   1
      CD2   CG2R61 -0.1150   1
      HD2    HGR61  0.1150   1
      CE1   CG2R61 -0.1150   1
      HE1    HGR61  0.1150   1
      CE2   CG2R61 -0.1150   1
      HE2    HGR61  0.1150   1
       CZ   CG2R61  0.0000   1
       CT    CG331 -0.2700   1
      H11     HGA3  0.0900   1
      H12     HGA3  0.0900   1
      H13     HGA3  0.0900   1
  [ bonds ]
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
       CG    HG
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    CT
       CT   H11
       CT   H12
       CT   H13

[ TRIA ]
; C3H3N3, 1,3,5-triazine
  [ atoms ]
       N1   NG2R62 -0.8800   1
       C2   CG2R64  0.7800   1
       H2    HGR62  0.1000   1
       N3   NG2R62 -0.8800   1
       C4   CG2R64  0.7800   1
       H4    HGR62  0.1000   1
       N5   NG2R62 -0.8800   1
       C6   CG2R64  0.7800   1
       H6    HGR62  0.1000   1
  [ bonds ]
       C6    H6
       C6    N5
       N5    C4
       C4    H4
       C4    N3
       N3    C2
       C2    H2
       C2    N1
       N1    C6

[ TRIB ]
; C3H3N3, 1,2,4-triazine
  [ atoms ]
       N1   NG2R62 -0.4100   1
       N2   NG2R62 -0.5300   1
       C3   CG2R64  0.7200   1
       H3    HGR62  0.0900   1
       N4   NG2R62 -0.7500   1
       C5   CG2R61  0.3600   1
       H5    HGR62  0.0900   1
       C6   CG2R61  0.3600   1
       H6    HGR62  0.0700   1
  [ bonds ]
       N1    N2
       N2    C3
       C3    N4
       N4    C5
       C5    C6
       C6    N1
       C3    H3
       C5    H5
       C6    H6

[ TRIT ]
; C3H6S3, trithiane135
  [ atoms ]
       S1    SG311 -0.1800   1
       C2    CG321  0.0000   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       S3    SG311 -0.1800   1
       C4    CG321  0.0000   1
      H41     HGA2  0.0900   1
      H42     HGA2  0.0900   1
       S5    SG311 -0.1800   1
       C6    CG321  0.0000   1
      H61     HGA2  0.0900   1
      H62     HGA2  0.0900   1
  [ bonds ]
       S1    C2
       C2    S3
       S3    C4
       C4    S5
       S5    C6
       C6    S1
       C2   H21
       C2   H22
       C4   H41
       C4   H42
       C6   H61
       C6   H62

[ TRZ2 ]
; C2H3N3, 2H-1,2,3-triazole, lf
  [ atoms ]
       C4   CG2R52  0.0600   1
       H4    HGR52  0.1600   1
       C5   CG2R52  0.0600   1
       H5    HGR52  0.1600   1
       N1   NG2R50 -0.5500   1
       N2   NG2R51  0.3900   1
       H2     HGP1  0.2700   1
       N3   NG2R50 -0.5500   1
  [ bonds ]
       C4    H4
       C4    C5
       C4    N3
       C5    H5
       C5    N1
       N1    N2
       N2    H2
       N2    N3

[ TRZ3 ]
; C2H3N3, triazole123
  [ atoms ]
       C1   CG2R51 -0.3500   1
       H1    HGR52  0.2000   1
       C2   CG2R51  0.2500   1
       H2    HGR52  0.1100   1
       N3   NG2R50 -0.4100   1
       N4   NG2R50 -0.3700   1
       N5   NG2R51  0.2800   1
       H5     HGP1  0.2900   1
  [ bonds ]
       C1    H1
       C1    C2
       C2    H2
       C2    N3
       N3    N4
       N4    N5
       N5    H5
       N5    C1

[ TRZ4 ]
; C2H3N3, triazole124
  [ atoms ]
       C1   CG2R53  0.2300   1
       H1    HGR52  0.1600   1
       N2   NG2R50 -0.6600   1
       C3   CG2R53  0.4700   1
       H3    HGR52  0.1100   1
       N4   NG2R50 -0.5800   1
       N5   NG2R51 -0.0500   1
       H5     HGP1  0.3200   1
  [ bonds ]
       C1    H1
       C1    N2
       N2    C3
       C3    H3
       C3    N4
       N4    N5
       N5    H5
       N5    C1

[ TSPD ]
; C9H13N1O2S2, 1-(2-Thienylsulfonyl)piperidine, xxwy
  [ atoms ]
       C1    CG321  0.0900   1
       H1     HGA2  0.0900   1
       H2     HGA2  0.0900   1
        N    NG301 -0.4800   1
       C2    CG321  0.0900   1
       H3     HGA2  0.0900   1
       H4     HGA2  0.0900   1
       C3    CG321 -0.1800   1
       H5     HGA2  0.0900   1
       H6     HGA2  0.0900   1
       C4    CG321 -0.1800   1
       H7     HGA2  0.0900   1
       H8     HGA2  0.0900   1
       C5    CG321 -0.1800   1
       H9     HGA2  0.0900   1
      H10     HGA2  0.0900   1
       S1    SG3O2  0.5400   1
       O1    OG2P1 -0.3600   1
       O2    OG2P1 -0.3600   1
       C6   CG2R51 -0.1600   1
      H11    HGR51  0.2000   1
       C7   CG2R51 -0.2100   1
      H12    HGR51  0.2600   1
       C8   CG2R51 -0.0600   1
       S2   SG2R50  0.0200   1
       C9   CG2R51 -0.1100   1
      H13    HGR52  0.1800   1
  [ bonds ]
       C1    H1
       C1    H2
       C1     N
       C1    C5
        N    C2
        N    S1
       C2    H3
       C2    H4
       C2    C3
       C3    H5
       C3    H6
       C3    C4
       C4    H7
       C4    H8
       C4    C5
       C5    H9
       C5   H10
       S1    O1
       S1    O2
       S1    C8
       C6   H11
       C6    C7
       C6    C9
       C7   H12
       C7    C8
       C8    S2
       S2    C9
       C9   H13

[ TTHY ]
; C9H12N2O3, THF with thymine on C1'
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C6   CG2R62  0.1700   1
       H6    HGR62  0.1700   1
       C2   CG2R63  0.5100   1
       O2    OG2D4 -0.4100   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5000   1
       O4    OG2D4 -0.4500   1
       C5   CG2R62 -0.1500   1
      C5M    CG331 -0.1700   1
      H51     HGA3  0.0900   1
      H52     HGA3  0.0900   1
      H53     HGA3  0.0900   1
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C52 -0.1800   3
     H31'     HGA2  0.0900   3
     H32'     HGA2  0.0900   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C3'  H32'
      C4'  H41'
      C4'  H42'
      C1'    N1
       N1    C2
       N1    C6
       C2    N3
       N3    H3
       N3    C4
       C4    C5
       C5   C5M
       C6    H6
      C5M   H51
      C5M   H52
      C5M   H53
       C2    O2
       C4    O4
       C5    C6
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ TURA ]
; C8H10N2O3, THF with uracil on C1'
  [ atoms ]
       N1   NG2R61 -0.3400   1
       C6   CG2R62  0.2000   1
       H6    HGR62  0.1400   1
       C2   CG2R63  0.5500   1
       O2    OG2D4 -0.4500   1
       N3   NG2R61 -0.4600   1
       H3     HGP1  0.3600   1
       C4   CG2R63  0.5300   1
       O4    OG2D4 -0.4800   1
       C5   CG2R62 -0.1500   1
       H5    HGR62  0.1000   1
      O4'   OG3C51 -0.4000   1
      C1'   CG3C51  0.1100   1
     H12'     HGA1  0.0900   1
      C4'   CG3C52  0.0200   1
     H41'     HGA2  0.0900   1
     H42'     HGA2  0.0900   1
      C2'   CG3C52 -0.1800   2
     H21'     HGA2  0.0900   2
     H22'     HGA2  0.0900   2
      C3'   CG3C52 -0.1800   3
     H31'     HGA2  0.0900   3
     H32'     HGA2  0.0900   3
  [ bonds ]
      C1'   O4'
      C1'   C2'
      C2'   C3'
      C3'   C4'
      C4'   O4'
      C1'  H12'
      C2'  H21'
      C2'  H22'
      C3'  H31'
      C3'  H32'
      C4'  H41'
      C4'  H42'
      C1'    N1
       N1    C2
       N1    C6
       C2    N3
       N3    H3
       N3    C4
       C4    C5
       C5    H5
       C6    H6
       C2    O2
       C4    O4
       C5    C6
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ UDCA ]
; C24H39O4, URSODEOXYCHOLIC ACID (UDCA), cacha
  [ atoms ]
       C3    CG311  0.1400   1
       O3    OG311 -0.6500   1
      H3'     HGP1  0.4200   1
       H3     HGA1  0.0900   1
       C4    CG321 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5    CG311 -0.0900   3
       H5     HGA1  0.0900   3
       C6    CG321 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7    CG311  0.1400   5
       O7    OG311 -0.6500   5
      H7'     HGP1  0.4200   5
       H7     HGA1  0.0900   5
       C8    CG311 -0.0900   6
       H8     HGA1  0.0900   6
      C14   CG3RC1 -0.0900   7
      H14     HGA1  0.0900   7
      C15   CG3C52 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16   CG3C52 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17   CG3C51 -0.0900  10
      H17     HGA1  0.0900  10
      C13   CG3RC1  0.0000  11
      C18    CG331 -0.2700  12
     H18A     HGA3  0.0900  12
     H18B     HGA3  0.0900  12
     H18C     HGA3  0.0900  12
      C12    CG321 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11    CG321 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9    CG311 -0.0900  15
       H9     HGA1  0.0900  15
      C10    CG301  0.0000  16
      C19    CG331 -0.2700  17
     H19A     HGA3  0.0900  17
     H19B     HGA3  0.0900  17
     H19C     HGA3  0.0900  17
       C1    CG321 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2    CG321 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20    CG311 -0.0900  20
      H20     HGA1  0.0900  20
      C21    CG331 -0.2700  21
     H21A     HGA3  0.0900  21
     H21B     HGA3  0.0900  21
     H21C     HGA3  0.0900  21
      C22    CG321 -0.1800  22
     H22A     HGA2  0.0900  22
     H22B     HGA2  0.0900  22
      C23    CG321 -0.1800  23
     H23A     HGA2  0.0900  23
     H23B     HGA2  0.0900  23
       CD    CG2O3  0.5200  24
      OE1    OG2D2 -0.7600  24
      OE2    OG2D2 -0.7600  24
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5    H5
       C5   C10
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
      C10    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7    H7
       C7    O7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CD
       CD   OE1
       CD   OE2
  [ impropers ]
       CD   OE2   OE1   C23

[ URA24S ]
; C4H4N2S2, 2,4(1H,3H)-pyrimidinedithione (CAS # 2001-93-6), isg
  [ atoms ]
       N1   NG2R61 -0.1200   1
       C2   CG2R63 -0.1300   1
       N3   NG2R61 -0.1700   1
       C4   CG2R63  0.0400   1
       C5   CG2R61 -0.1700   1
       C6   CG2R61 -0.0600   1
       H1     HGP1  0.3300   1
       H3     HGP1  0.3200   1
       H5    HGR62  0.1900   1
       H6    HGR62  0.2600   1
       S4    SG2D1 -0.2600   1
       S2    SG2D1 -0.2300   1
  [ bonds ]
       N1    H1
       N1    C2
       N1    C6
       C2    N3
       N3    H3
       N3    C4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C2    S2
       C4    S4
  [ impropers ]
       C2    N1    N3    S2
       C4    C5    N3    S4

[ URA2S ]
; C4H4N2OS, 2,3-dihydro-2-thioxo-4(1H)pyrimidinone (CAS # 141-90-2), isg
  [ atoms ]
       C2   CG2R63 -0.0400   1
       C4   CG2R63  0.5200   1
       C5   CG2R62 -0.2400   1
       C6   CG2R62  0.0800   1
       H1     HGP1  0.3300   1
       H3     HGP1  0.3700   1
       H5    HGR62  0.1700   1
       H6    HGR62  0.2000   1
       O4    OG2D4 -0.4900   1
       S2    SG2D1 -0.3000   1
       N1   NG2R61 -0.2200   1
       N3   NG2R61 -0.3800   1
  [ bonds ]
       C2    N1
       C2    N3
       C4    C5
       C4    O4
       C4    N3
       C5    C6
       C5    H5
       C6    H6
       C6    N1
       H1    N1
       H3    N3
       C2    S2
  [ impropers ]
       C2    N1    N3    S2
       C4    C5    N3    O4

[ URA4S ]
; C4H4N2OS, 3,4-dihydro-4-thioxo-2(1H)-pyrimidinone (CAS # 591-28-6), isg
  [ atoms ]
       C2   CG2R63  0.4100   1
       C4   CG2R63  0.1100   1
       C5   CG2R62 -0.3100   1
       C6   CG2R62  0.0400   1
       H1     HGP1  0.3500   1
       H3     HGP1  0.3400   1
       H5    HGR62  0.2000   1
       H6    HGR62  0.2300   1
       S4    SG2D1 -0.2800   1
       O2    OG2D4 -0.4400   1
       N1   NG2R61 -0.3000   1
       N3   NG2R61 -0.3500   1
  [ bonds ]
       C2    O2
       C2    N1
       C2    N3
       C4    C5
       C4    N3
       C5    C6
       C5    H5
       C6    H6
       C6    N1
       H1    N1
       H3    N3
       C4    S4
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    S4

[ URAC ]
; C4H4N2O2, uracil, xxwy
  [ atoms ]
       N1   NG2R61 -0.3700   1
       C6   CG2R62  0.1100   1
       H6    HGR62  0.1800   1
       C2   CG2R63  0.4400   1
       O2    OG2D4 -0.4500   1
       N3   NG2R61 -0.5300   1
       H3     HGP1  0.3800   1
       C4   CG2R63  0.4000   1
       O4    OG2D4 -0.4600   1
       C5   CG2R62 -0.2000   1
       H5    HGR62  0.1500   1
       H1     HGP1  0.3500   1
  [ bonds ]
       N1    C2
       C2    N3
       N3    C4
       C4    C5
       C6    N1
       N1    H1
       N3    H3
       C5    H5
       C6    H6
       C2    O2
       C4    O4
       C5    C6
  [ impropers ]
       C2    N1    N3    O2
       C4    C5    N3    O4

[ UREA ]
; CH4N2O, Urea, adm
  [ atoms ]
       N1    NG2S2 -0.6900   1
      H11     HGP1  0.3400   1
      H12     HGP1  0.3400   1
       C2    CG2O6  0.6000   1
       O2    OG2D1 -0.5800   1
       N3    NG2S2 -0.6900   1
      H31     HGP1  0.3400   1
      H32     HGP1  0.3400   1
  [ bonds ]
       C2    O2
       C2    N1
       C2    N3
       N1   H11
       N1   H12
       N3   H31
       N3   H32
  [ impropers ]
       C2    N1    N3    O2

[ WEI1 ]
; C20H20N4O3S1, scaffold 1 for D3R, xxwy
  [ atoms ]
       C1    CG321  0.0900   1
       H4     HGA2  0.0900   1
       H5     HGA2  0.0900   1
       N1    NG301 -0.4800   1
       C2    CG321  0.0900   1
       H6     HGA2  0.0900   1
       H7     HGA2  0.0900   1
       C3   CG2R51 -0.0200   1
       C4   CG2R52  0.3900   1
       C5    CG321 -0.1800   1
       H8     HGA2  0.0900   1
       H9     HGA2  0.0900   1
        S    SG3O2  0.5400   1
       O1    OG2P1 -0.3600   1
       O2    OG2P1 -0.3600   1
       N2   NG2R51  0.3900   1
       C6   CG2R51 -0.4500   1
       N3   NG2R50 -0.5600   1
       C7   CG2R61 -0.1150   1
      H10    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
      H11    HGR61  0.1150   1
       C9   CG2R61 -0.1150   1
      H12    HGR61  0.1150   1
      C10   CG2R61  0.0800   1
      C11   CG2R61 -0.1150   1
      H13    HGR61  0.1150   1
      C12   CG2R61 -0.1150   1
      H14    HGR61  0.1150   1
      C13    CG2O1  0.6300   1
       O3    OG2D1 -0.4900   1
       N4    NG2S1 -0.4700   1
      C14    CG331 -0.0800   1
       H1     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
      H20     HGP1  0.3100   1
      C15   CG2R61 -0.1150   1
      H15    HGR61  0.1150   1
      C16   CG2R61 -0.1150   1
      H16    HGR61  0.1150   1
      C17   CG2R61 -0.1150   1
      H17    HGR61  0.1150   1
      C18   CG2R61  0.1200   1
      C19   CG2R61 -0.1150   1
      H18    HGR61  0.1150   1
      C20   CG2R61 -0.1150   1
      H19    HGR61  0.1150   1
  [ bonds ]
       C1    H4
       C1    H5
       C1    N1
       C1    C5
       N1    C2
       N1     S
       C2    H6
       C2    H7
       C2    C3
       C3    C4
       C3    C6
       C4    C5
       C4    N3
       C5    H8
       C5    H9
        S    O1
        S    O2
        S   C18
       N2    C6
       N2    N3
       N2   C10
       C6   C13
       C7   H10
       C7    C8
       C7   C12
       C8   H11
       C8    C9
       C9   H12
       C9   C10
      C10   C11
      C11   H13
      C11   C12
      C12   H14
      C13    O3
      C13    N4
       N4   C14
       N4   H20
      C14    H1
      C14    H2
      C14    H3
      C15   H15
      C15   C16
      C15   C20
      C16   H16
      C16   C17
      C17   H17
      C17   C18
      C18   C19
      C19   H18
      C19   C20
      C20   H19
  [ impropers ]
      C13    C6    N4    O3

[ WEI2 ]
; C15H17N3O3S1, D3R set1 scaffold 2, xxwy
  [ atoms ]
       C1    CG321  0.0900   1
       H4     HGA2  0.0900   1
       H5     HGA2  0.0900   1
       N1    NG301 -0.4800   1
       C2    CG321  0.0900   1
       H6     HGA2  0.0900   1
       H7     HGA2  0.0900   1
       C3   CG2R51  0.0800   1
       C4   CG2R51 -0.0600   1
       C5    CG321 -0.1800   1
       H8     HGA2  0.0900   1
       H9     HGA2  0.0900   1
        S    SG3O2  0.5400   1
       O1    OG2P1 -0.3600   1
       O2    OG2P1 -0.3600   1
       C6   CG2R61 -0.1150   1
      H10    HGR61  0.1150   1
       C7   CG2R61 -0.1150   1
      H11    HGR61  0.1150   1
       C8   CG2R61 -0.1150   1
      H12    HGR61  0.1150   1
       C9   CG2R61  0.1200   1
      C10   CG2R61 -0.1150   1
      H13    HGR61  0.1150   1
      C11   CG2R61 -0.1150   1
      H14    HGR61  0.1150   1
      C12   CG2R51 -0.1800   1
      H15    HGR51  0.1800   1
      C13   CG2R51 -0.2000   1
      H16    HGR52  0.2200   1
       N2   NG2R51 -0.2000   1
      C14    CG2O6  0.5200   1
       O3    OG2D1 -0.4600   1
       N3    NG2S1 -0.4000   1
      C15    CG331 -0.0300   1
       H1     HGA3  0.0900   1
       H2     HGA3  0.0900   1
       H3     HGA3  0.0900   1
      H17     HGP1  0.2600   1
  [ bonds ]
       C1    H4
       C1    H5
       C1    N1
       C1    C5
       N1    C2
       N1     S
       C2    H6
       C2    H7
       C2    C3
       C3    C4
       C3    N2
       C4    C5
       C4   C12
       C5    H8
       C5    H9
        S    O1
        S    O2
        S    C9
       C6   H10
       C6    C7
       C6   C11
       C7   H11
       C7    C8
       C8   H12
       C8    C9
       C9   C10
      C10   H13
      C10   C11
      C11   H14
      C12   H15
      C12   C13
      C13   H16
      C13    N2
       N2   C14
      C14    O3
      C14    N3
       N3   C15
       N3   H17
      C15    H1
      C15    H2
      C15    H3
  [ impropers ]
      C14    N2    N3    O3

[ WEI3 ]
; C19H20N2O3S1, D3R set2 scaffold, xxwy
  [ atoms ]
       C1   CG2R61 -0.2190   1
       H3    HGR61  0.1960   1
       C3   CG2R61 -0.2190   1
       H4    HGR61  0.1960   1
       C4   CG2R61 -0.3340   1
       H5    HGR61  0.1960   1
       C5   CG2RC0  0.3680   1
       C6   CG2RC0  0.2500   1
       C7   CG2R61 -0.3340   1
       H6    HGR61  0.1960   1
       N1   NG2R53 -0.2000   1
       C2    CG331 -0.1100   1
      H21     HGA3  0.0900   1
      H22     HGA3  0.0900   1
      H23     HGA3  0.0900   1
       C8   CG2R53  0.0660   1
       C9   CG3C50  0.0280   1
       O1    OG2D1 -0.3500   1
      C10    CG321 -0.1800   1
       H1     HGA2  0.0900   1
       H2     HGA2  0.0900   1
      C11    CG321  0.0900   1
      H12     HGA2  0.0900   1
      H15     HGA2  0.0900   1
       N2    NG301 -0.4800   1
      C12    CG321  0.0900   1
      H13     HGA2  0.0900   1
      H16     HGA2  0.0900   1
      C13    CG321 -0.1800   1
      H14     HGA2  0.0900   1
      H17     HGA2  0.0900   1
        S    SG3O2  0.5400   1
       O2    OG2P1 -0.3600   1
       O3    OG2P1 -0.3600   1
      C14   CG2R61 -0.1150   1
       H7    HGR61  0.1150   1
      C15   CG2R61 -0.1150   1
       H8    HGR61  0.1150   1
      C16   CG2R61 -0.1150   1
       H9    HGR61  0.1150   1
      C17   CG2R61  0.1200   1
      C18   CG2R61 -0.1150   1
      H10    HGR61  0.1150   1
      C19   CG2R61 -0.1150   1
      H11    HGR61  0.1150   1
  [ bonds ]
       C1    H3
       C1    C3
       C1    C7
       C3    H4
       C3    C4
       C4    H5
       C4    C5
       C5    C6
       C5    C9
       C6    C7
       C6    N1
       C7    H6
       N1    C2
       N1    C8
       C2   H21
       C2   H22
       C2   H23
       C8    C9
       C8    O1
       C9   C10
       C9   C13
      C10    H1
      C10    H2
      C10   C11
      C11   H12
      C11   H15
      C11    N2
       N2   C12
       N2     S
      C12   H13
      C12   H16
      C12   C13
      C13   H14
      C13   H17
        S    O2
        S    O3
        S   C17
      C14    H7
      C14   C15
      C14   C19
      C15    H8
      C15   C16
      C16    H9
      C16   C17
      C17   C18
      C18   H10
      C18   C19
      C19   H11
  [ impropers ]
       C8    C9    N1    O1

[ YT2S ]
; C8H6N2OS, 3,4-dihydro-4-thioxo-2(1H)-quinazolinone (CAS # 17796-47-3) isg
  [ atoms ]
       C1   CG2R61 -0.1150   1
       C2   CG2R61 -0.1150   1
       C3   CG2R61 -0.1150   1
       C4   CG2R62  0.3400   1
       C5   CG2R62 -0.0400   1
       C6   CG2R61 -0.1150   1
       C8   CG2R63  0.1100   1
       S8    SG2D1 -0.2800   1
       N9   NG2R61 -0.3100   1
       H9     HGP1  0.3100   1
      C10   CG2R63  0.4400   1
      O10    OG2D4 -0.4500   1
      N11   NG2R61 -0.4900   1
      H11     HGP1  0.3700   1
       H1    HGR61  0.1150   1
       H2    HGR61  0.1150   1
       H3    HGR61  0.1150   1
       H6    HGR61  0.1150   1
  [ bonds ]
       C1    C6
       C1    H1
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    C4
       C4    C5
       C4   N11
       C5    C6
       C6    H6
       C5    C8
       C8    N9
       N9    H9
       N9   C10
      C10   O10
      C10   N11
      N11   H11
       C8    S8
  [ impropers ]
       C8    C5    N9    S8
      C10    N9   N11   O10

[ YT4S ]
; C8H6N2OS, 2,3-dihydro-2-thioxo-4(1H)-quinazolinone (CAS # 13906-09-7), isg
  [ atoms ]
       C1   CG2R61 -0.1150   1
       C2   CG2R61 -0.1150   1
       C3   CG2R61 -0.1150   1
       C4   CG2R62  0.3600   1
       C5   CG2R62 -0.0500   1
       C6   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       H2    HGR61  0.1150   1
       H3    HGR61  0.1150   1
       H6    HGR61  0.1150   1
       C8   CG2R63  0.5000   1
       O8    OG2D4 -0.4600   1
       N9   NG2R61 -0.4100   1
       H9     HGP1  0.3700   1
      C10   CG2R63 -0.1000   1
      S10    SG2D1 -0.2400   1
      N11   NG2R61 -0.2900   1
      H11     HGP1  0.3200   1
  [ bonds ]
       C1    C2
       C1    H1
       C1    C6
       C2    C3
       C2    H2
       C3    C4
       C3    H3
       C4    C5
       C4   N11
       C5    C8
       C5    C6
       C6    H6
      N11   H11
      N11   C10
      C10    N9
       N9    H9
       N9    C8
       C8    O8
      C10   S10
  [ impropers ]
       C8    C5    N9    O8
      C10   N11    N9   S10

[ YTHY ]
; C8H6N2O2, 2,4(1H,3H)-quinazolinedione (CAS # 86-96-4), isg
  [ atoms ]
       C1   CG2R61 -0.1150   1
       C2   CG2R61 -0.1150   1
       C3   CG2R61 -0.1150   1
       C4   CG2R62  0.3400   1
       C5   CG2R62 -0.0700   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C8   CG2R63  0.5100   1
       N9   NG2R61 -0.5700   1
      C10   CG2R63  0.4500   1
      N11   NG2R61 -0.4900   1
      H11     HGP1  0.3600   1
      O10    OG2D4 -0.4500   1
       H9     HGP1  0.3900   1
       O8    OG2D4 -0.4700   1
       H3    HGR61  0.1150   1
       H2    HGR61  0.1150   1
       H1    HGR61  0.1150   1
  [ bonds ]
       C1    C2
       C1    H1
       C2    C3
       C2    H2
       C3    C4
       C3    H3
       C4    C5
       C5    C6
       C5    C8
       C6    C1
       C6    H6
       C8    N9
       C8    O8
       N9   C10
       N9    H9
      C10   N11
      C10   O10
      N11    C4
      N11   H11
  [ impropers ]
       C8    C5    N9    O8
      C10    N9   N11   O10

[ YTS2 ]
; C8H6N2S2, 2,4(1H,3H)-quinazolinedithione (CAS # 5993-69-1), isg
  [ atoms ]
       C1   CG2R61 -0.1150   1
       C2   CG2R61 -0.1150   1
       C3   CG2R61 -0.1150   1
       C4   CG2R61  0.4900   1
       C5   CG2R61  0.1200   1
       C6   CG2R61 -0.1150   1
       H1    HGR61  0.1150   1
       H2    HGR61  0.1150   1
       H3    HGR61  0.1150   1
       H6    HGR61  0.1150   1
       C8   CG2R63  0.1000   1
       S8    SG2D1 -0.2400   1
       N9   NG2R61 -0.6000   1
       H9     HGP1  0.4200   1
      C10   CG2R63  0.1400   1
      S10    SG2D1 -0.2400   1
      N11   NG2R61 -0.6000   1
      H11     HGP1  0.4100   1
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       H1    C1
       H2    C2
       H3    C3
       H6    C6
       C5    C8
       C8    N9
       N9    H9
       N9   C10
      C10   N11
      N11   H11
      N11    C4
       C6    C1
       C8    S8
      C10   S10
  [ impropers ]
       C8    C5    N9    S8
      C10    N9   N11   S10

[ ZDOL ]
; C7H6O2, 1,3-benzodioxole, pram & oashi & kevo
  [ atoms ]
       C1   CG2RC0  0.0300   1
       O1   OG3C51 -0.3100   1
       C2   CG3C52  0.3800   1
      H21     HGA2  0.0900   1
      H22     HGA2  0.0900   1
       O2   OG3C51 -0.3100   1
       C3   CG2RC0  0.0300   1
       C4   CG2R61 -0.3200   1
       H4    HGR61  0.2800   1
       C5   CG2R61 -0.1500   1
       H5    HGR61  0.1900   1
       C6   CG2R61 -0.1500   1
       H6    HGR61  0.1900   1
       C7   CG2R61 -0.3200   1
       H7    HGR61  0.2800   1
  [ bonds ]
       C1    O1
       O1    C2
       C2   H21
       C2   H22
       C2    O2
       O2    C3
       C3    C1
       C3    C4
       C4    H4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    C7
       C7    H7
       C7    C1

[ ZFUR ]
; C8H6O, benzofuran (there's only 1 benzofuran), kevo
  [ atoms ]
       O1   OG2R50 -0.2800   1
       C2   CG2R51  0.0200   1
       H2    HGR52  0.1800   1
       C3   CG2R51 -0.4000   1
       H3    HGR51  0.2500   1
       C4   CG2RC0  0.1500   1
       C5   CG2R61 -0.3300   1
       H5    HGR61  0.2400   1
       C6   CG2R61 -0.2800   1
       H6    HGR61  0.2300   1
       C7   CG2R61 -0.2100   1
       H7    HGR61  0.2200   1
       C8   CG2R61 -0.3400   1
       H8    HGR61  0.2400   1
       C9   CG2RC0  0.3100   1
  [ bonds ]
       O1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9    O1
       C4    C9
       C2    H2
       C3    H3
       C5    H5
       C6    H6
       C7    H7
       C8    H8

[ ZIMI ]
; C7H6N2, benzimidazole, kevo
  [ atoms ]
       N1   NG2R51 -0.2800   1
       H1     HGP1  0.3100   1
       C2   CG2R53  0.2400   1
       H2    HGR52  0.1400   1
       N3   NG2R50 -0.7200   1
       C4   CG2RC0  0.4500   1
       C5   CG2R61 -0.3500   1
       H5    HGR61  0.2300   1
       C6   CG2R61 -0.1900   1
       H6    HGR61  0.2000   1
       C7   CG2R61 -0.3400   1
       H7    HGR61  0.2400   1
       C8   CG2R61 -0.3200   1
       H8    HGR61  0.2200   1
       C9   CG2RC0  0.1700   1
  [ bonds ]
       N1    H1
       C2    H2
       C5    H5
       C6    H6
       C7    H7
       C8    H8
       C9    N1
       N1    C2
       N3    C4
       C4    C5
       C6    C7
       C8    C9
       C2    N3
       C4    C9
       C5    C6
       C7    C8

[ ZOIC ]
; C7H6O2, neutral benzoic acid, jal
  [ atoms ]
       C2   CG2R61 -0.1150   1
       H2    HGR61  0.1150   1
       C3   CG2R61 -0.1150   1
       H3    HGR61  0.1150   1
       C4   CG2R61 -0.1150   1
       H4    HGR61  0.1150   1
       C5   CG2R61 -0.1150   1
       H5    HGR61  0.1150   1
       C6   CG2R61 -0.1150   1
       H6    HGR61  0.1150   1
       C1   CG2R61  0.0800   2
       C7    CG2O2  0.4600   2
       O7    OG2D1 -0.4600   2
       O8    OG311 -0.5100   2
       H8     HGP1  0.4300   2
  [ bonds ]
       C1    C2
       C2    H2
       C2    C3
       C3    H3
       C3    C4
       C4    H4
       C4    C5
       C5    H5
       C5    C6
       C6    H6
       C6    C1
       C1    C7
       C7    O7
       C7    O8
       O8    H8
  [ impropers ]
       C7    C1    O7    O8

[ ZTHP ]
; C8H6S, benzothiophene (there's only 1 benzothiophene), kevo
  [ atoms ]
       S1   SG2R50 -0.1600   1
       C2   CG2R51 -0.0900   1
       H2    HGR52  0.1800   1
       C3   CG2R51 -0.2800   1
       H3    HGR51  0.2100   1
       C4   CG2RC0  0.1700   1
       C5   CG2R61 -0.3400   1
       H5    HGR61  0.2400   1
       C6   CG2R61 -0.2900   1
       H6    HGR61  0.2400   1
       C7   CG2R61 -0.2100   1
       H7    HGR61  0.2100   1
       C8   CG2R61 -0.2300   1
       H8    HGR61  0.2400   1
       C9   CG2RC0  0.1100   1
  [ bonds ]
       S1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9    S1
       C4    C9
       C2    H2
       C3    H3
       C5    H5
       C6    H6
       C7    H7
       C8    H8

[ ZTHZ ]
; C7H5NS, benzothiazole, kevo
  [ atoms ]
       S1   SG2R50 -0.2500   1
       C2   CG2R53  0.1600   1
       H2    HGR52  0.1800   1
       N3   NG2R50 -0.6900   1
       C4   CG2RC0  0.6400   1
       C5   CG2R61 -0.4600   1
       H5    HGR61  0.2600   1
       C6   CG2R61 -0.2900   1
       H6    HGR61  0.2600   1
       C7   CG2R61 -0.3800   1
       H7    HGR61  0.2600   1
       C8   CG2R61 -0.2400   1
       H8    HGR61  0.2200   1
       C9   CG2RC0  0.3300   1
  [ bonds ]
       S1    C2
       C2    N3
       N3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9    S1
       C4    C9
       C2    H2
       C5    H5
       C6    H6
       C7    H7
       C8    H8
; CHARMM-port for GROMACS
; created with charmm2gmx version 0.7.dev35+g8845a0f on 2022-11-10 13:38:52.936928
; Code: https://gitlab.com/awacha/charmm2gmx
; Documentation: https://awacha.gitlab.com/charmm2gmx
; Charmm2GMX written by András Wacha, based on the original port by 
; E. Prabhu Raman, Justin A. Lemkul, Robert Best and Alexander D. MacKerell, Jr.
; Residue topology information from the CHARMM force field

; Col 1: Type of bond 
; Col 2: Type of angles 
; Col 3: Type of proper dihedrals 
; Col 4: Type of improper dihedrals 
; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. 
; Col 6: Number of excluded neighbors for nonbonded interactions 
; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 
; Col 8: Remove propers over the same bond as an improper if it is 1 
; bonds  angles  dihedrals  impropers  all_dihedrals  nrexcl  HH14  RemoveDih 
    1       5        9          2            1           3      1       0

; residue topologies from file toppar_c36_jul22/top_all35_ethers.rtf

[ BUTA ]
; butane
  [ atoms ]
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       C1    CC33A -0.2700   1
      H21    HCA2A  0.0900   2
      H22    HCA2A  0.0900   2
       C2    CC32A -0.1800   2
      H31    HCA2A  0.0900   3
      H32    HCA2A  0.0900   3
       C3    CC32A -0.1800   3
      H41    HCA3A  0.0900   4
      H42    HCA3A  0.0900   4
      H43    HCA3A  0.0900   4
       C4    CC33A -0.2700   4
  [ bonds ]
      H11    C1
      H12    C1
      H13    C1
       C1    C2
      H21    C2
      H22    C2
       C2    C3
      H31    C3
      H32    C3
       C3    C4
      H41    C4
      H42    C4
      H43    C4

[ CHEX ]
; cyclohexane, viv
  [ atoms ]
       C1    CC32A -0.1800   1
      H1A    HCA2A  0.0900   1
      H1B    HCA2A  0.0900   1
       C2    CC32A -0.1800   2
      H2A    HCA2A  0.0900   2
      H2B    HCA2A  0.0900   2
       C3    CC32A -0.1800   3
      H3A    HCA2A  0.0900   3
      H3B    HCA2A  0.0900   3
       C4    CC32A -0.1800   4
      H4A    HCA2A  0.0900   4
      H4B    HCA2A  0.0900   4
       C5    CC32A -0.1800   5
      H5A    HCA2A  0.0900   5
      H5B    HCA2A  0.0900   5
       C6    CC32A -0.1800   6
      H6A    HCA2A  0.0900   6
      H6B    HCA2A  0.0900   6
  [ bonds ]
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C3   H3A
       C3   H3B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   H5A
       C5   H5B
       C5    C6
       C6   H6A
       C6   H6B
       C6    C1

[ DECA ]
; decane, Igor Vorobyov
  [ atoms ]
       C1    CC33A -0.2700   1
      H1A    HCA3A  0.0900   1
      H1B    HCA3A  0.0900   1
      H1C    HCA3A  0.0900   1
       C2    CC32A -0.1800   2
      H2A    HCA2A  0.0900   2
      H2B    HCA2A  0.0900   2
       C3    CC32A -0.1800   3
      H3A    HCA2A  0.0900   3
      H3B    HCA2A  0.0900   3
       C4    CC32A -0.1800   4
      H4A    HCA2A  0.0900   4
      H4B    HCA2A  0.0900   4
       C5    CC32A -0.1800   5
      H5A    HCA2A  0.0900   5
      H5B    HCA2A  0.0900   5
       C6    CC32A -0.1800   6
      H6A    HCA2A  0.0900   6
      H6B    HCA2A  0.0900   6
       C7    CC32A -0.1800   7
      H7A    HCA2A  0.0900   7
      H7B    HCA2A  0.0900   7
       C8    CC32A -0.1800   8
      H8A    HCA2A  0.0900   8
      H8B    HCA2A  0.0900   8
       C9    CC32A -0.1800   9
      H9A    HCA2A  0.0900   9
      H9B    HCA2A  0.0900   9
      C10    CC33A -0.2700  10
     H10A    HCA3A  0.0900  10
     H10B    HCA3A  0.0900  10
     H10C    HCA3A  0.0900  10
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
       C1   H1A
       C1   H1B
       C1   H1C
       C2   H2A
       C2   H2B
       C3   H3A
       C3   H3B
       C4   H4A
       C4   H4B
       C5   H5A
       C5   H5B
       C6   H6A
       C6   H6B
       C7   H7A
       C7   H7B
       C8   H8A
       C8   H8B
       C9   H9A
       C9   H9B
      C10  H10A
      C10  H10B
      C10  H10C

[ DEET ]
; Diethylether, adm jr.
  [ atoms ]
       C1    CC33A -0.2700   1
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       C2    CC32A -0.0100   2
      H21    HCA2A  0.0900   2
      H22    HCA2A  0.0900   2
       O3    OC30A -0.3400   2
       C4    CC32A -0.0100   2
      H41    HCA2A  0.0900   2
      H42    HCA2A  0.0900   2
       C5    CC33A -0.2700   3
      H51    HCA3A  0.0900   3
      H52    HCA3A  0.0900   3
      H53    HCA3A  0.0900   3
  [ bonds ]
       C1    C2
       C2    O3
       O3    C4
       C4    C5
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C5   H53

[ DME ]
; Dimethoxyethane, adm jr.
  [ atoms ]
       C1    CC33A -0.1000   1
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       O2    OC30A -0.3400   1
       C3    CC32A -0.0100   1
      H31    HCA2A  0.0900   1
      H32    HCA2A  0.0900   1
       C4    CC32A -0.0100   2
      H41    HCA2A  0.0900   2
      H42    HCA2A  0.0900   2
       O5    OC30A -0.3400   2
       C6    CC33A -0.1000   2
      H61    HCA3A  0.0900   2
      H62    HCA3A  0.0900   2
      H63    HCA3A  0.0900   2
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    O2
       O2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    O5
       O5    C6
       C6   H61
       C6   H62
       C6   H63

[ EPET ]
; Ethylpropylether, viv
  [ atoms ]
       C1    CC33A -0.2700   1
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       C2    CC32A -0.0100   2
      H21    HCA2A  0.0900   2
      H22    HCA2A  0.0900   2
       O3    OC30A -0.3400   2
       C4    CC32A -0.0100   2
      H41    HCA2A  0.0900   2
      H42    HCA2A  0.0900   2
       C5    CC32A -0.1800   3
      H51    HCA2A  0.0900   3
      H52    HCA2A  0.0900   3
       C6    CC33A -0.2700   4
      H61    HCA3A  0.0900   4
      H62    HCA3A  0.0900   4
      H63    HCA3A  0.0900   4
  [ bonds ]
       C1    C2
       C2    O3
       O3    C4
       C4    C5
       C5    C6
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C6   H63

[ ETHA ]
; ethane
  [ atoms ]
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       C1    CC33A -0.2700   1
      H21    HCA3A  0.0900   2
      H22    HCA3A  0.0900   2
      H23    HCA3A  0.0900   2
       C2    CC33A -0.2700   2
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2   H21
       C2   H22
       C2   H23

[ HEPT ]
; heptane, adm jr.
  [ atoms ]
       C1    CC33A -0.2700   1
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       C2    CC32A -0.1800   2
      H21    HCA2A  0.0900   2
      H22    HCA2A  0.0900   2
       C3    CC32A -0.1800   3
      H31    HCA2A  0.0900   3
      H32    HCA2A  0.0900   3
       C4    CC32A -0.1800   4
      H41    HCA2A  0.0900   4
      H42    HCA2A  0.0900   4
       C5    CC32A -0.1800   5
      H51    HCA2A  0.0900   5
      H52    HCA2A  0.0900   5
       C6    CC32A -0.1800   6
      H61    HCA2A  0.0900   6
      H62    HCA2A  0.0900   6
       C7    CC33A -0.2700   7
      H71    HCA3A  0.0900   7
      H72    HCA3A  0.0900   7
      H73    HCA3A  0.0900   7
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C7   H73

[ HEXA ]
; hexane, adm jr.
  [ atoms ]
       C1    CC33A -0.2700   1
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       C2    CC32A -0.1800   2
      H21    HCA2A  0.0900   2
      H22    HCA2A  0.0900   2
       C3    CC32A -0.1800   3
      H31    HCA2A  0.0900   3
      H32    HCA2A  0.0900   3
       C4    CC32A -0.1800   4
      H41    HCA2A  0.0900   4
      H42    HCA2A  0.0900   4
       C5    CC32A -0.1800   5
      H51    HCA2A  0.0900   5
      H52    HCA2A  0.0900   5
       C6    CC33A -0.2700   6
      H61    HCA3A  0.0900   6
      H62    HCA3A  0.0900   6
      H63    HCA3A  0.0900   6
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C6   H63

[ IBUT ]
; Iso-butane
  [ atoms ]
       CT    CC31A -0.0900   1
       HT    HCA1A  0.0900   1
       C1    CC33A -0.2700   2
      H11    HCA3A  0.0900   2
      H12    HCA3A  0.0900   2
      H13    HCA3A  0.0900   2
       C2    CC33A -0.2700   3
      H21    HCA3A  0.0900   3
      H22    HCA3A  0.0900   3
      H23    HCA3A  0.0900   3
       C3    CC33A -0.2700   4
      H31    HCA3A  0.0900   4
      H32    HCA3A  0.0900   4
      H33    HCA3A  0.0900   4
  [ bonds ]
       CT    C1
       CT    C2
       CT    C3
       CT    HT
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33

[ MBET ]
; Methylbutylether, viv
  [ atoms ]
       C1    CC33A -0.1000   1
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       O2    OC30A -0.3400   1
       C3    CC32A -0.0100   1
      H31    HCA2A  0.0900   1
      H32    HCA2A  0.0900   1
       C4    CC32A -0.1800   2
      H41    HCA2A  0.0900   2
      H42    HCA2A  0.0900   2
       C5    CC32A -0.1800   3
      H51    HCA2A  0.0900   3
      H52    HCA2A  0.0900   3
       C6    CC33A -0.2700   4
      H61    HCA3A  0.0900   4
      H62    HCA3A  0.0900   4
      H63    HCA3A  0.0900   4
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    O2
       O2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6   H63

[ MEET ]
; Methylethylether, viv
  [ atoms ]
       C1    CC33A -0.2700   1
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       C2    CC32A -0.0100   2
      H21    HCA2A  0.0900   2
      H22    HCA2A  0.0900   2
       O3    OC30A -0.3400   2
       C4    CC33A -0.1000   2
      H41    HCA3A  0.0900   2
      H42    HCA3A  0.0900   2
      H43    HCA3A  0.0900   2
  [ bonds ]
       C1    C2
       C2    O3
       O3    C4
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C4   H41
       C4   H42
       C4   H43

[ MPET ]
; Methyl Propyl Ether, viv
  [ atoms ]
       C1    CC33A -0.1000   1
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       O2    OC30A -0.3400   1
       C3    CC32A -0.0100   1
      H31    HCA2A  0.0900   1
      H32    HCA2A  0.0900   1
       C4    CC32A -0.1800   2
      H41    HCA2A  0.0900   2
      H42    HCA2A  0.0900   2
       C5    CC33A -0.2700   3
      H51    HCA3A  0.0900   3
      H52    HCA3A  0.0900   3
      H53    HCA3A  0.0900   3
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    O2
       O2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5   H53

[ NEOP ]
; Neo-pentane, I. Vorobyov
  [ atoms ]
       CT    CC30A  0.0000   1
       C1    CC33A -0.2700   2
      H11    HCA3A  0.0900   2
      H12    HCA3A  0.0900   2
      H13    HCA3A  0.0900   2
       C2    CC33A -0.2700   3
      H21    HCA3A  0.0900   3
      H22    HCA3A  0.0900   3
      H23    HCA3A  0.0900   3
       C3    CC33A -0.2700   4
      H31    HCA3A  0.0900   4
      H32    HCA3A  0.0900   4
      H33    HCA3A  0.0900   4
       C4    CC33A -0.2700   5
      H41    HCA3A  0.0900   5
      H42    HCA3A  0.0900   5
      H43    HCA3A  0.0900   5
  [ bonds ]
       CT    C1
       CT    C2
       CT    C3
       CT    C4
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C2   H23
       C3   H31
       C3   H32
       C3   H33
       C4   H41
       C4   H42
       C4   H43

[ OCT ]
; octane, adm jr.
  [ atoms ]
       C1    CC33A -0.2700   1
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       C2    CC32A -0.1800   2
      H21    HCA2A  0.0900   2
      H22    HCA2A  0.0900   2
       C3    CC32A -0.1800   3
      H31    HCA2A  0.0900   3
      H32    HCA2A  0.0900   3
       C4    CC32A -0.1800   4
      H41    HCA2A  0.0900   4
      H42    HCA2A  0.0900   4
       C5    CC32A -0.1800   5
      H51    HCA2A  0.0900   5
      H52    HCA2A  0.0900   5
       C6    CC32A -0.1800   6
      H61    HCA2A  0.0900   6
      H62    HCA2A  0.0900   6
       C7    CC32A -0.1800   7
      H71    HCA2A  0.0900   7
      H72    HCA2A  0.0900   7
       C8    CC33A -0.2700   8
      H81    HCA3A  0.0900   8
      H82    HCA3A  0.0900   8
      H83    HCA3A  0.0900   8
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C6   H61
       C6   H62
       C7   H71
       C7   H72
       C8   H81
       C8   H82
       C8   H83

[ OCT2 ]
; octane, adm jr.
  [ atoms ]
       C1    CC33A -0.2700   1
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       C2    CC32A -0.1800   2
      H21    HCA2A  0.0900   2
      H22    HCA2A  0.0900   2
       C3    CC32A -0.1800   3
      H31    HCA2A  0.0900   3
      H32    HCA2A  0.0900   3
       C4    CC32A -0.1800   4
      H41    HCA2A  0.0900   4
      H42    HCA2A  0.0900   4
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42

[ OCTD ]
; octadecane, Igor Vorobyov
  [ atoms ]
       C1    CC33A -0.2700   1
      H1A    HCA3A  0.0900   1
      H1B    HCA3A  0.0900   1
      H1C    HCA3A  0.0900   1
       C2    CC32A -0.1800   2
      H2A    HCA2A  0.0900   2
      H2B    HCA2A  0.0900   2
       C3    CC32A -0.1800   3
      H3A    HCA2A  0.0900   3
      H3B    HCA2A  0.0900   3
       C4    CC32A -0.1800   4
      H4A    HCA2A  0.0900   4
      H4B    HCA2A  0.0900   4
       C5    CC32A -0.1800   5
      H5A    HCA2A  0.0900   5
      H5B    HCA2A  0.0900   5
       C6    CC32A -0.1800   6
      H6A    HCA2A  0.0900   6
      H6B    HCA2A  0.0900   6
       C7    CC32A -0.1800   7
      H7A    HCA2A  0.0900   7
      H7B    HCA2A  0.0900   7
       C8    CC32A -0.1800   8
      H8A    HCA2A  0.0900   8
      H8B    HCA2A  0.0900   8
       C9    CC32A -0.1800   9
      H9A    HCA2A  0.0900   9
      H9B    HCA2A  0.0900   9
      C10    CC32A -0.1800  10
     H10A    HCA2A  0.0900  10
     H10B    HCA2A  0.0900  10
      C11    CC32A -0.1800  11
     H11A    HCA2A  0.0900  11
     H11B    HCA2A  0.0900  11
      C12    CC32A -0.1800  12
     H12A    HCA2A  0.0900  12
     H12B    HCA2A  0.0900  12
      C13    CC32A -0.1800  13
     H13A    HCA2A  0.0900  13
     H13B    HCA2A  0.0900  13
      C14    CC32A -0.1800  14
     H14A    HCA2A  0.0900  14
     H14B    HCA2A  0.0900  14
      C15    CC32A -0.1800  15
     H15A    HCA2A  0.0900  15
     H15B    HCA2A  0.0900  15
      C16    CC32A -0.1800  16
     H16A    HCA2A  0.0900  16
     H16B    HCA2A  0.0900  16
      C17    CC32A -0.1800  17
     H17A    HCA2A  0.0900  17
     H17B    HCA2A  0.0900  17
      C18    CC33A -0.2700  18
     H18A    HCA3A  0.0900  18
     H18B    HCA3A  0.0900  18
     H18C    HCA3A  0.0900  18
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
      C13   C14
      C14   C15
      C15   C16
      C16   C17
      C17   C18
       C1   H1A
       C1   H1B
       C1   H1C
       C2   H2A
       C2   H2B
       C3   H3A
       C3   H3B
       C4   H4A
       C4   H4B
       C5   H5A
       C5   H5B
       C6   H6A
       C6   H6B
       C7   H7A
       C7   H7B
       C8   H8A
       C8   H8B
       C9   H9A
       C9   H9B
      C10  H10A
      C10  H10B
      C11  H11A
      C11  H11B
      C12  H12A
      C12  H12B
      C13  H13A
      C13  H13B
      C14  H14A
      C14  H14B
      C15  H15A
      C15  H15B
      C16  H16A
      C16  H16B
      C17  H17A
      C17  H17B
      C18  H18A
      C18  H18B
      C18  H18C

[ PEGM ]
; Peg monomer for polymer construction
  [ atoms ]
       C1    CC32A -0.0100   1
      H1B    HCA2A  0.0900   1
      H1A    HCA2A  0.0900   1
       O1    OC30A -0.3400   1
       C2    CC32A -0.0100   1
      H2A    HCA2A  0.0900   1
      H2B    HCA2A  0.0900   1
  [ bonds ]
       C1   H1A
       C1   H1B
       C1    O1
       O1    C2
       C2   H2A
       C2   H2B
       C1   -C2

[ PEND ]
; pentadecane, Igor Vorobyov
  [ atoms ]
       C1    CC33A -0.2700   1
      H1A    HCA3A  0.0900   1
      H1B    HCA3A  0.0900   1
      H1C    HCA3A  0.0900   1
       C2    CC32A -0.1800   2
      H2A    HCA2A  0.0900   2
      H2B    HCA2A  0.0900   2
       C3    CC32A -0.1800   3
      H3A    HCA2A  0.0900   3
      H3B    HCA2A  0.0900   3
       C4    CC32A -0.1800   4
      H4A    HCA2A  0.0900   4
      H4B    HCA2A  0.0900   4
       C5    CC32A -0.1800   5
      H5A    HCA2A  0.0900   5
      H5B    HCA2A  0.0900   5
       C6    CC32A -0.1800   6
      H6A    HCA2A  0.0900   6
      H6B    HCA2A  0.0900   6
       C7    CC32A -0.1800   7
      H7A    HCA2A  0.0900   7
      H7B    HCA2A  0.0900   7
       C8    CC32A -0.1800   8
      H8A    HCA2A  0.0900   8
      H8B    HCA2A  0.0900   8
       C9    CC32A -0.1800   9
      H9A    HCA2A  0.0900   9
      H9B    HCA2A  0.0900   9
      C10    CC32A -0.1800  10
     H10A    HCA2A  0.0900  10
     H10B    HCA2A  0.0900  10
      C11    CC32A -0.1800  11
     H11A    HCA2A  0.0900  11
     H11B    HCA2A  0.0900  11
      C12    CC32A -0.1800  12
     H12A    HCA2A  0.0900  12
     H12B    HCA2A  0.0900  12
      C13    CC32A -0.1800  13
     H13A    HCA2A  0.0900  13
     H13B    HCA2A  0.0900  13
      C14    CC32A -0.1800  14
     H14A    HCA2A  0.0900  14
     H14B    HCA2A  0.0900  14
      C15    CC33A -0.2700  15
     H15A    HCA3A  0.0900  15
     H15B    HCA3A  0.0900  15
     H15C    HCA3A  0.0900  15
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C5    C6
       C6    C7
       C7    C8
       C8    C9
       C9   C10
      C10   C11
      C11   C12
      C12   C13
      C13   C14
      C14   C15
       C1   H1A
       C1   H1B
       C1   H1C
       C2   H2A
       C2   H2B
       C3   H3A
       C3   H3B
       C4   H4A
       C4   H4B
       C5   H5A
       C5   H5B
       C6   H6A
       C6   H6B
       C7   H7A
       C7   H7B
       C8   H8A
       C8   H8B
       C9   H9A
       C9   H9B
      C10  H10A
      C10  H10B
      C11  H11A
      C11  H11B
      C12  H12A
      C12  H12B
      C13  H13A
      C13  H13B
      C14  H14A
      C14  H14B
      C15  H15A
      C15  H15B
      C15  H15C

[ PENT ]
; pentane, adm jr.
  [ atoms ]
       C1    CC33A -0.2700   1
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       C2    CC32A -0.1800   2
      H21    HCA2A  0.0900   2
      H22    HCA2A  0.0900   2
       C3    CC32A -0.1800   3
      H31    HCA2A  0.0900   3
      H32    HCA2A  0.0900   3
       C4    CC32A -0.1800   4
      H41    HCA2A  0.0900   4
      H42    HCA2A  0.0900   4
       C5    CC33A -0.2700   5
      H51    HCA3A  0.0900   5
      H52    HCA3A  0.0900   5
      H53    HCA3A  0.0900   5
  [ bonds ]
       C1    C2
       C2    C3
       C3    C4
       C4    C5
       C1   H11
       C1   H12
       C1   H13
       C2   H21
       C2   H22
       C3   H31
       C3   H32
       C4   H41
       C4   H42
       C5   H51
       C5   H52
       C5   H53

[ PROP ]
; propane, adm jr.
  [ atoms ]
      H11    HCA3A  0.0900   1
      H12    HCA3A  0.0900   1
      H13    HCA3A  0.0900   1
       C1    CC33A -0.2700   1
       C2    CC32A -0.1800   2
      H21    HCA2A  0.0900   2
      H22    HCA2A  0.0900   2
      H31    HCA3A  0.0900   3
      H32    HCA3A  0.0900   3
      H33    HCA3A  0.0900   3
       C3    CC33A -0.2700   3
  [ bonds ]
       C1   H11
       C1   H12
       C1   H13
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3   H33

[ TF2M ]
; 2-methyl-THF, viv
  [ atoms ]
       O1   OC305A -0.4000   1
       C1   CC325B  0.1100   1
      H1A   HCA25A  0.0900   1
       C2   CC325B -0.1800   1
      H2A   HCA25A  0.0900   1
      H2B   HCA25A  0.0900   1
       C3   CC325B -0.1800   1
      H3A   HCA25A  0.0900   1
      H3B   HCA25A  0.0900   1
       C4   CC325B  0.0200   1
      H4A   HCA25A  0.0900   1
      H4B   HCA25A  0.0900   1
       C5    CC33A -0.2700   1
      H5A    HCA3A  0.0900   1
      H5B    HCA3A  0.0900   1
      H5C    HCA3A  0.0900   1
  [ bonds ]
       O1    C1
       C1   H1A
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C3   H3A
       C3   H3B
       C3    C4
       C4   H4A
       C4   H4B
       C4    O1
       C1    C5
       C5   H5A
       C5   H5B
       C5   H5C

[ THF ]
; Tetrahydrofuran, viv
  [ atoms ]
       O1   OC305A -0.4000   1
       C1   CC325B  0.0200   1
      H1A   HCA25A  0.0900   1
      H1B   HCA25A  0.0900   1
       C2   CC325B -0.1800   1
      H2A   HCA25A  0.0900   1
      H2B   HCA25A  0.0900   1
       C3   CC325B -0.1800   1
      H3A   HCA25A  0.0900   1
      H3B   HCA25A  0.0900   1
       C4   CC325B  0.0200   1
      H4A   HCA25A  0.0900   1
      H4B   HCA25A  0.0900   1
  [ bonds ]
       O1    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C3   H3A
       C3   H3B
       C3    C4
       C4   H4A
       C4   H4B
       C4    O1

[ THP ]
; Tetrahydro-2H-pyran, viv
  [ atoms ]
       O1    OC30A -0.4000   1
       C1   CC326A  0.0200   1
      H1A    HCA2A  0.0900   1
      H1B    HCA2A  0.0900   1
       C2   CC326A -0.1800   1
      H2A    HCA2A  0.0900   1
      H2B    HCA2A  0.0900   1
       C3   CC326A -0.1800   1
      H3A    HCA2A  0.0900   1
      H3B    HCA2A  0.0900   1
       C4   CC326A -0.1800   1
      H4A    HCA2A  0.0900   1
      H4B    HCA2A  0.0900   1
       C5   CC326A  0.0200   1
      H5A    HCA2A  0.0900   1
      H5B    HCA2A  0.0900   1
  [ bonds ]
       O1    C1
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C3   H3A
       C3   H3B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   H5A
       C5   H5B
       C5    O1
; CHARMM-port for GROMACS
; created with charmm2gmx version 0.7.dev35+g8845a0f on 2022-11-10 13:38:53.025782
; Code: https://gitlab.com/awacha/charmm2gmx
; Documentation: https://awacha.gitlab.com/charmm2gmx
; Charmm2GMX written by András Wacha, based on the original port by 
; E. Prabhu Raman, Justin A. Lemkul, Robert Best and Alexander D. MacKerell, Jr.
; Residue topology information from the CHARMM force field

; Col 1: Type of bond 
; Col 2: Type of angles 
; Col 3: Type of proper dihedrals 
; Col 4: Type of improper dihedrals 
; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. 
; Col 6: Number of excluded neighbors for nonbonded interactions 
; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 
; Col 8: Remove propers over the same bond as an improper if it is 1 
; bonds  angles  dihedrals  impropers  all_dihedrals  nrexcl  HH14  RemoveDih 
    1       5        9          2            1           3      1       0

; residue topologies from file toppar_c36_jul22/stream/lipid/toppar_all36_lipid_bacterial.str

[ APPC ]
; 13-methyl pentadecanoic acid and palmitic acid with PC headgroup
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL1 -0.0900  15
     H13R     HAL1  0.0900  15
     C216     CTL3 -0.2700  15
     H16R     HAL3  0.0900  15
     H16S     HAL3  0.0900  15
     H16T     HAL3  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL3 -0.2700  17
     H15R     HAL3  0.0900  17
     H15S     HAL3  0.0900  17
     H15T     HAL3  0.0900  17
      C33     CTL2 -0.1800  18
      H3X     HAL2  0.0900  18
      H3Y     HAL2  0.0900  18
      C34     CTL2 -0.1800  19
      H4X     HAL2  0.0900  19
      H4Y     HAL2  0.0900  19
      C35     CTL2 -0.1800  20
      H5X     HAL2  0.0900  20
      H5Y     HAL2  0.0900  20
      C36     CTL2 -0.1800  21
      H6X     HAL2  0.0900  21
      H6Y     HAL2  0.0900  21
      C37     CTL2 -0.1800  22
      H7X     HAL2  0.0900  22
      H7Y     HAL2  0.0900  22
      C38     CTL2 -0.1800  23
      H8X     HAL2  0.0900  23
      H8Y     HAL2  0.0900  23
      C39     CTL2 -0.1800  24
      H9X     HAL2  0.0900  24
      H9Y     HAL2  0.0900  24
     C310     CTL2 -0.1800  25
     H10X     HAL2  0.0900  25
     H10Y     HAL2  0.0900  25
     C311     CTL2 -0.1800  26
     H11X     HAL2  0.0900  26
     H11Y     HAL2  0.0900  26
     C312     CTL2 -0.1800  27
     H12X     HAL2  0.0900  27
     H12Y     HAL2  0.0900  27
     C313     CTL2 -0.1800  28
     H13X     HAL2  0.0900  28
     H13Y     HAL2  0.0900  28
     C314     CTL2 -0.1800  29
     H14X     HAL2  0.0900  29
     H14Y     HAL2  0.0900  29
     C315     CTL2 -0.1800  30
     H15X     HAL2  0.0900  30
     H15Y     HAL2  0.0900  30
     C316     CTL3 -0.2700  31
     H16X     HAL3  0.0900  31
     H16Y     HAL3  0.0900  31
     H16Z     HAL3  0.0900  31
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C213  C216
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  H15T
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DPPGK ]
; 2,3 dipalmitoyl-D-glycero-1-Phosphatidylglycero-lysine
  [ atoms ]
        N      NH3 -0.3000   1
      HT1       HC  0.3300   1
      HT2       HC  0.3300   1
      HT3       HC  0.3300   1
       CA      CT1  0.2100   1
      HAC      HB1  0.1000   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1800   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       CE      CT2  0.2100   5
      HE1      HA2  0.0500   5
      HE2      HA2  0.0500   5
       NZ      NH3 -0.3000   5
      HZ1       HC  0.3300   5
      HZ2       HC  0.3300   5
      HZ3       HC  0.3300   5
        C        C  0.5100   6
        O        O -0.5100   6
      C13     CTL2  0.0900   7
     H13A     HAL2  0.0900   7
     H13B     HAL2  0.0900   7
      OC3      OSL -0.2700   7
      C12     CTL1  0.1400   8
     H12A     HAL1  0.0900   8
      OC2      OHL -0.6500   8
      HO2      HOL  0.4200   8
      C11     CTL2 -0.0800   9
     H11A     HAL2  0.0900   9
     H11B     HAL2  0.0900   9
        P       PL  1.5000   9
      O13      O2L -0.7800   9
      O14      O2L -0.7800   9
      O12     OSLP -0.5700   9
      O11     OSLP -0.5700   9
       C1     CTL2 -0.0800   9
      HAZ     HAL2  0.0900   9
      HBZ     HAL2  0.0900   9
       C2     CTL1  0.1700  10
       HS     HAL1  0.0900  10
      O21      OSL -0.4900  10
      C21       CL  0.9000  10
      O22      OBL -0.6300  10
      C22     CTL2 -0.2200  10
      H2R     HAL2  0.0900  10
      H2S     HAL2  0.0900  10
       C3     CTL2  0.0800  11
       HX     HAL2  0.0900  11
       HY     HAL2  0.0900  11
      O31      OSL -0.4900  11
      C31       CL  0.9000  11
      O32      OBL -0.6300  11
      C32     CTL2 -0.2200  11
      H2X     HAL2  0.0900  11
      H2Y     HAL2  0.0900  11
      C23     CTL2 -0.1800  12
      H3R     HAL2  0.0900  12
      H3S     HAL2  0.0900  12
      C24     CTL2 -0.1800  13
      H4R     HAL2  0.0900  13
      H4S     HAL2  0.0900  13
      C25     CTL2 -0.1800  14
      H5R     HAL2  0.0900  14
      H5S     HAL2  0.0900  14
      C26     CTL2 -0.1800  15
      H6R     HAL2  0.0900  15
      H6S     HAL2  0.0900  15
      C27     CTL2 -0.1800  16
      H7R     HAL2  0.0900  16
      H7S     HAL2  0.0900  16
      C28     CTL2 -0.1800  17
      H8R     HAL2  0.0900  17
      H8S     HAL2  0.0900  17
      C29     CTL2 -0.1800  18
      H9R     HAL2  0.0900  18
      H9S     HAL2  0.0900  18
     C210     CTL2 -0.1800  19
     H10R     HAL2  0.0900  19
     H10S     HAL2  0.0900  19
     C211     CTL2 -0.1800  20
     H11R     HAL2  0.0900  20
     H11S     HAL2  0.0900  20
     C212     CTL2 -0.1800  21
     H12R     HAL2  0.0900  21
     H12S     HAL2  0.0900  21
     C213     CTL2 -0.1800  22
     H13R     HAL2  0.0900  22
     H13S     HAL2  0.0900  22
     C214     CTL2 -0.1800  23
     H14R     HAL2  0.0900  23
     H14S     HAL2  0.0900  23
     C215     CTL2 -0.1800  24
     H15R     HAL2  0.0900  24
     H15S     HAL2  0.0900  24
     C216     CTL3 -0.2700  25
     H16R     HAL3  0.0900  25
     H16S     HAL3  0.0900  25
     H16T     HAL3  0.0900  25
      C33     CTL2 -0.1800  26
      H3X     HAL2  0.0900  26
      H3Y     HAL2  0.0900  26
      C34     CTL2 -0.1800  27
      H4X     HAL2  0.0900  27
      H4Y     HAL2  0.0900  27
      C35     CTL2 -0.1800  28
      H5X     HAL2  0.0900  28
      H5Y     HAL2  0.0900  28
      C36     CTL2 -0.1800  29
      H6X     HAL2  0.0900  29
      H6Y     HAL2  0.0900  29
      C37     CTL2 -0.1800  30
      H7X     HAL2  0.0900  30
      H7Y     HAL2  0.0900  30
      C38     CTL2 -0.1800  31
      H8X     HAL2  0.0900  31
      H8Y     HAL2  0.0900  31
      C39     CTL2 -0.1800  32
      H9X     HAL2  0.0900  32
      H9Y     HAL2  0.0900  32
     C310     CTL2 -0.1800  33
     H10X     HAL2  0.0900  33
     H10Y     HAL2  0.0900  33
     C311     CTL2 -0.1800  34
     H11X     HAL2  0.0900  34
     H11Y     HAL2  0.0900  34
     C312     CTL2 -0.1800  35
     H12X     HAL2  0.0900  35
     H12Y     HAL2  0.0900  35
     C313     CTL2 -0.1800  36
     H13X     HAL2  0.0900  36
     H13Y     HAL2  0.0900  36
     C314     CTL2 -0.1800  37
     H14X     HAL2  0.0900  37
     H14Y     HAL2  0.0900  37
     C315     CTL2 -0.1800  38
     H15X     HAL2  0.0900  38
     H15Y     HAL2  0.0900  38
     C316     CTL3 -0.2700  39
     H16X     HAL3  0.0900  39
     H16Y     HAL3  0.0900  39
     H16Z     HAL3  0.0900  39
  [ bonds ]
      HT1     N
      HT2     N
      HT3     N
        N    CA
       CB    CA
       CG    CB
       CD    CG
       CE    CD
       NZ    CE
        C    CA
       CA   HAC
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       CE   HE1
       CE   HE2
        O     C
       NZ   HZ1
       NZ   HZ2
       NZ   HZ3
        C   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1   HAZ
       C1   HBZ
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ IPPC ]
; 14-methyl pentadecanoic acid and palmitic acid with PC headgroup
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL1 -0.0900  16
     H14R     HAL1  0.0900  16
     C216     CTL3 -0.2700  16
     H16R     HAL3  0.0900  16
     H16S     HAL3  0.0900  16
     H16T     HAL3  0.0900  16
     C215     CTL3 -0.2700  17
     H15R     HAL3  0.0900  17
     H15S     HAL3  0.0900  17
     H15T     HAL3  0.0900  17
      C33     CTL2 -0.1800  18
      H3X     HAL2  0.0900  18
      H3Y     HAL2  0.0900  18
      C34     CTL2 -0.1800  19
      H4X     HAL2  0.0900  19
      H4Y     HAL2  0.0900  19
      C35     CTL2 -0.1800  20
      H5X     HAL2  0.0900  20
      H5Y     HAL2  0.0900  20
      C36     CTL2 -0.1800  21
      H6X     HAL2  0.0900  21
      H6Y     HAL2  0.0900  21
      C37     CTL2 -0.1800  22
      H7X     HAL2  0.0900  22
      H7Y     HAL2  0.0900  22
      C38     CTL2 -0.1800  23
      H8X     HAL2  0.0900  23
      H8Y     HAL2  0.0900  23
      C39     CTL2 -0.1800  24
      H9X     HAL2  0.0900  24
      H9Y     HAL2  0.0900  24
     C310     CTL2 -0.1800  25
     H10X     HAL2  0.0900  25
     H10Y     HAL2  0.0900  25
     C311     CTL2 -0.1800  26
     H11X     HAL2  0.0900  26
     H11Y     HAL2  0.0900  26
     C312     CTL2 -0.1800  27
     H12X     HAL2  0.0900  27
     H12Y     HAL2  0.0900  27
     C313     CTL2 -0.1800  28
     H13X     HAL2  0.0900  28
     H13Y     HAL2  0.0900  28
     C314     CTL2 -0.1800  29
     H14X     HAL2  0.0900  29
     H14Y     HAL2  0.0900  29
     C315     CTL2 -0.1800  30
     H15X     HAL2  0.0900  30
     H15Y     HAL2  0.0900  30
     C316     CTL3 -0.2700  31
     H16X     HAL3  0.0900  31
     H16Y     HAL3  0.0900  31
     H16Z     HAL3  0.0900  31
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C216
     C214  C215
     C215  H15R
     C215  H15S
     C215  H15T
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ OSPE ]
; 1-palmytoil-2-oleoyl-sn-glycero-3-Phosphatidylethanolamine (jun07_1d_0.09 ester charges)
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CEL1 -0.1500  25
      H9X     HEL1  0.1500  25
     C310     CEL1 -0.1500  26
     H10X     HEL1  0.1500  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL2 -0.1800  32
     H16X     HAL2  0.0900  32
     H16Y     HAL2  0.0900  32
     C317     CTL2 -0.1800  33
     H17X     HAL2  0.0900  33
     H17Y     HAL2  0.0900  33
     C318     CTL3 -0.2700  34
     H18X     HAL3  0.0900  34
     H18Y     HAL3  0.0900  34
     H18Z     HAL3  0.0900  34
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ OYPE ]
; 1-palmytoil-2-oleoyl-sn-glycero-3-Phosphatidylethanolamine (jun07_1d_0.09 ester charges)
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CEL1 -0.1500  25
      H9X     HEL1  0.1500  25
     C310     CEL1 -0.1500  26
     H10X     HEL1  0.1500  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL2 -0.1800  32
     H16X     HAL2  0.0900  32
     H16Y     HAL2  0.0900  32
     C317     CTL2 -0.1800  33
     H17X     HAL2  0.0900  33
     H17Y     HAL2  0.0900  33
     C318     CTL3 -0.2700  34
     H18X     HAL3  0.0900  34
     H18Y     HAL3  0.0900  34
     H18Z     HAL3  0.0900  34
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PMPE ]
; 1-palmytoil-2-CIS-9,10-METHYLENEHEXADECANOYL-
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29   CG3RC1 -0.0900  11
      H9R     HGA1  0.0900  11
     C217   CG3C31 -0.1800  12
     H17R     HGA2  0.0900  12
     H17S     HGA2  0.0900  12
     C210   CG3RC1 -0.0900  13
     H10R     HGA1  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL3 -0.2700  19
     H16R     HAL3  0.0900  19
     H16S     HAL3  0.0900  19
     H16T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
      C29  C217
     C210  H10R
     C210  C211
     C210  C217
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
     C217  H17R
     C217  H17S
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PMPG ]
; 
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6600   1
      HO3      HOL  0.4300   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6600   2
      HO2      HOL  0.4300   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O11     OSLP -0.5700   3
      O12     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29   CG3RC1 -0.0900  12
      H9R     HGA1  0.0900  12
     C217   CG3C31 -0.1800  13
     H17R     HGA2  0.0900  13
     H17S     HGA2  0.0900  13
     C210   CG3RC1 -0.0900  14
     H10R     HGA1  0.0900  14
     C211     CTL2 -0.1800  15
     H11R     HAL2  0.0900  15
     H11S     HAL2  0.0900  15
     C212     CTL2 -0.1800  16
     H12R     HAL2  0.0900  16
     H12S     HAL2  0.0900  16
     C213     CTL2 -0.1800  17
     H13R     HAL2  0.0900  17
     H13S     HAL2  0.0900  17
     C214     CTL2 -0.1800  18
     H14R     HAL2  0.0900  18
     H14S     HAL2  0.0900  18
     C215     CTL2 -0.1800  19
     H15R     HAL2  0.0900  19
     H15S     HAL2  0.0900  19
     C216     CTL3 -0.2700  20
     H16R     HAL3  0.0900  20
     H16S     HAL3  0.0900  20
     H16T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL3 -0.2700  34
     H16X     HAL3  0.0900  34
     H16Y     HAL3  0.0900  34
     H16Z     HAL3  0.0900  34
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
      C29  C217
     C210  H10R
     C210  C211
     C210  C217
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
     C217  H17R
     C217  H17S
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PPPE ]
; 16:0 (palmitoyl) - 16:1 cis-9 (palmitoleoyl) Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H91     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H101     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CTL2 -0.1800  25
      H9X     HAL2  0.0900  25
      H9Y     HAL2  0.0900  25
     C310     CTL2 -0.1800  26
     H10X     HAL2  0.0900  26
     H10Y     HAL2  0.0900  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PSPG ]
; PG-16:0/16:1
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6600   1
      HO3      HOL  0.4300   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6600   2
      HO2      HOL  0.4300   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O11     OSLP -0.5700   3
      O12     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL3 -0.2700  19
     H16R     HAL3  0.0900  19
     H16S     HAL3  0.0900  19
     H16T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PVCL2 ]
; (PVPG + PVPG) Cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CTL2 -0.1800  14
      H9A     HAL2  0.0900  14
      H9B     HAL2  0.0900  14
     CA10     CTL2 -0.1800  15
     H10A     HAL2  0.0900  15
     H10B     HAL2  0.0900  15
     CA11     CEL1 -0.1500  16
     H11A     HEL1  0.1500  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CTL2 -0.1800  30
      H9D     HAL2  0.0900  30
      H9E     HAL2  0.0900  30
     CB10     CTL2 -0.1800  31
     H10D     HAL2  0.0900  31
     H10E     HAL2  0.0900  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CTL2 -0.1800  33
     H12D     HAL2  0.0900  33
     H12E     HAL2  0.0900  33
     CB13     CTL2 -0.1800  34
     H13D     HAL2  0.0900  34
     H13E     HAL2  0.0900  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL3 -0.2700  37
     H16D     HAL3  0.0900  37
     H16E     HAL3  0.0900  37
     H16F     HAL3  0.0900  37
      CC3     CTL2 -0.1800  38
      H3R     HAL2  0.0900  38
      H3S     HAL2  0.0900  38
      CC4     CTL2 -0.1800  39
      H4R     HAL2  0.0900  39
      H4S     HAL2  0.0900  39
      CC5     CTL2 -0.1800  40
      H5R     HAL2  0.0900  40
      H5S     HAL2  0.0900  40
      CC6     CTL2 -0.1800  41
      H6R     HAL2  0.0900  41
      H6S     HAL2  0.0900  41
      CC7     CTL2 -0.1800  42
      H7R     HAL2  0.0900  42
      H7S     HAL2  0.0900  42
      CC8     CTL2 -0.1800  43
      H8R     HAL2  0.0900  43
      H8S     HAL2  0.0900  43
      CC9     CTL2 -0.1800  44
      H9R     HAL2  0.0900  44
      H9S     HAL2  0.0900  44
     CC10     CTL2 -0.1800  45
     H10R     HAL2  0.0900  45
     H10S     HAL2  0.0900  45
     CC11     CEL1 -0.1500  46
     H11R     HEL1  0.1500  46
     CC12     CEL1 -0.1500  47
     H12R     HEL1  0.1500  47
     CC13     CTL2 -0.1800  48
     H13R     HAL2  0.0900  48
     H13S     HAL2  0.0900  48
     CC14     CTL2 -0.1800  49
     H14R     HAL2  0.0900  49
     H14S     HAL2  0.0900  49
     CC15     CTL2 -0.1800  50
     H15R     HAL2  0.0900  50
     H15S     HAL2  0.0900  50
     CC16     CTL2 -0.1800  51
     H16R     HAL2  0.0900  51
     H16S     HAL2  0.0900  51
     CC17     CTL2 -0.1800  52
     H17R     HAL2  0.0900  52
     H17S     HAL2  0.0900  52
     CC18     CTL3 -0.2700  53
     H18R     HAL3  0.0900  53
     H18S     HAL3  0.0900  53
     H18T     HAL3  0.0900  53
      CD3     CTL2 -0.1800  54
      H3X     HAL2  0.0900  54
      H3Y     HAL2  0.0900  54
      CD4     CTL2 -0.1800  55
      H4X     HAL2  0.0900  55
      H4Y     HAL2  0.0900  55
      CD5     CTL2 -0.1800  56
      H5X     HAL2  0.0900  56
      H5Y     HAL2  0.0900  56
      CD6     CTL2 -0.1800  57
      H6X     HAL2  0.0900  57
      H6Y     HAL2  0.0900  57
      CD7     CTL2 -0.1800  58
      H7X     HAL2  0.0900  58
      H7Y     HAL2  0.0900  58
      CD8     CTL2 -0.1800  59
      H8X     HAL2  0.0900  59
      H8Y     HAL2  0.0900  59
      CD9     CTL2 -0.1800  60
      H9X     HAL2  0.0900  60
      H9Y     HAL2  0.0900  60
     CD10     CTL2 -0.1800  61
     H10X     HAL2  0.0900  61
     H10Y     HAL2  0.0900  61
     CD11     CTL2 -0.1800  62
     H11X     HAL2  0.0900  62
     H11Y     HAL2  0.0900  62
     CD12     CTL2 -0.1800  63
     H12X     HAL2  0.0900  63
     H12Y     HAL2  0.0900  63
     CD13     CTL2 -0.1800  64
     H13X     HAL2  0.0900  64
     H13Y     HAL2  0.0900  64
     CD14     CTL2 -0.1800  65
     H14X     HAL2  0.0900  65
     H14Y     HAL2  0.0900  65
     CD15     CTL2 -0.1800  66
     H15X     HAL2  0.0900  66
     H15Y     HAL2  0.0900  66
     CD16     CTL3 -0.2700  67
     H16X     HAL3  0.0900  67
     H16Y     HAL3  0.0900  67
     H16Z     HAL3  0.0900  67
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9   H9B
      CA9  CA10
     CA10  H10A
     CA10  H10B
     CA10  CA11
     CA11  H11A
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9   H9E
      CB9  CB10
     CB10  H10D
     CB10  H10E
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  H12E
     CB12  CB13
     CB13  H13D
     CB13  H13E
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  H16F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9   H9S
      CC9  CC10
     CC10  H10R
     CC10  H10S
     CC10  CC11
     CC11  H11R
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9   H9Y
      CD9  CD10
     CD10  H10X
     CD10  H10Y
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  H12Y
     CD12  CD13
     CD13  H13X
     CD13  H13Y
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  H16Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ PVPE ]
; 16:0 (palmitoyl) - 18:1 cis-11 (vaccenyl)  Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CEL1 -0.1500  13
     H111     HEL1  0.1500  13
     C212     CEL1 -0.1500  14
     H121     HEL1  0.1500  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL3 -0.2700  34
     H16X     HAL3  0.0900  34
     H16Y     HAL3  0.0900  34
     H16Z     HAL3  0.0900  34
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H111
     C211  C212
     C212  H121
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PVPG ]
; 16:0 (palmitoyl) - 18:1 cis-11 (vaccenyl) Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CEL1 -0.1500  14
     H111     HEL1  0.1500  14
     C212     CEL1 -0.1500  15
     H121     HEL1  0.1500  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL3 -0.2700  35
     H16X     HAL3  0.0900  35
     H16Y     HAL3  0.0900  35
     H16Z     HAL3  0.0900  35
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H111
     C211  C212
     C212  H121
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PYPG ]
; PG-16:0/16:1
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6600   1
      HO3      HOL  0.4300   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6600   2
      HO2      HOL  0.4300   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O11     OSLP -0.5700   3
      O12     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL3 -0.2700  19
     H16R     HAL3  0.0900  19
     H16S     HAL3  0.0900  19
     H16T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PhPC ]
; 1,2 diphytanoyl-SN-glycero-3-Phosphorylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL1 -0.0900   5
      H3R     HAL1  0.0900   5
     C217     CTL3 -0.2700   5
     H17R     HAL3  0.0900   5
     H17S     HAL3  0.0900   5
     H17T     HAL3  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL1 -0.0900   9
      H7R     HAL1  0.0900   9
     C218     CTL3 -0.2700   9
     H18R     HAL3  0.0900   9
     H18S     HAL3  0.0900   9
     H18T     HAL3  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL1 -0.0900  13
     H11R     HAL1  0.0900  13
     C219     CTL3 -0.2700  13
     H19R     HAL3  0.0900  13
     H19S     HAL3  0.0900  13
     H19T     HAL3  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL1 -0.0900  17
     H15R     HAL1  0.0900  17
     C220     CTL3 -0.2700  17
     H20R     HAL3  0.0900  17
     H20S     HAL3  0.0900  17
     H20T     HAL3  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL1 -0.0900  19
      H3X     HAL1  0.0900  19
     C317     CTL3 -0.2700  19
     H17X     HAL3  0.0900  19
     H17Y     HAL3  0.0900  19
     H17Z     HAL3  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL1 -0.0900  23
      H7X     HAL1  0.0900  23
     C318     CTL3 -0.2700  23
     H18X     HAL3  0.0900  23
     H18Y     HAL3  0.0900  23
     H18Z     HAL3  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CTL2 -0.1800  25
      H9X     HAL2  0.0900  25
      H9Y     HAL2  0.0900  25
     C310     CTL2 -0.1800  26
     H10X     HAL2  0.0900  26
     H10Y     HAL2  0.0900  26
     C311     CTL1 -0.0900  27
     H11X     HAL1  0.0900  27
     C319     CTL3 -0.2700  27
     H19X     HAL3  0.0900  27
     H19Y     HAL3  0.0900  27
     H19Z     HAL3  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL1 -0.0900  31
     H15X     HAL1  0.0900  31
     C320     CTL3 -0.2700  31
     H20X     HAL3  0.0900  31
     H20Y     HAL3  0.0900  31
     H20Z     HAL3  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23  C217
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27  C218
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C219
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  C220
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
     C217  H17R
     C217  H17S
     C217  H17T
     C218  H18R
     C218  H18S
     C218  H18T
     C219  H19R
     C219  H19S
     C219  H19T
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33  C317
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37  C318
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  C319
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  C320
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
     C317  H17X
     C317  H17Y
     C317  H17Z
     C318  H18X
     C318  H18Y
     C318  H18Z
     C319  H19X
     C319  H19Y
     C319  H19Z
     C320  H20X
     C320  H20Y
     C320  H20Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ QMPE ]
; PE-15:0/cy17:0
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29   CG3RC1 -0.0900  11
      H9R     HGA1  0.0900  11
     C217   CG3C31 -0.1800  12
     H17R     HGA2  0.0900  12
     H17S     HGA2  0.0900  12
     C210   CG3RC1 -0.0900  13
     H10R     HGA1  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL3 -0.2700  19
     H16R     HAL3  0.0900  19
     H16S     HAL3  0.0900  19
     H16T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL3 -0.2700  32
     H15X     HAL3  0.0900  32
     H15Y     HAL3  0.0900  32
     H15Z     HAL3  0.0900  32
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
      C29  C217
     C210  H10R
     C210  C211
     C210  C217
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
     C217  H17R
     C217  H17S
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  H15Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

; residue topologies from file toppar_c36_jul22/stream/lipid/toppar_all36_lipid_cardiolipin.str

[ LNACL1 ]
; 3 linoleic acid + 1 linolenic acid cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CEL1 -0.1500  20
     H15A     HEL1  0.1500  20
     CA16     CEL1 -0.1500  21
     H16A     HEL1  0.1500  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  CA16
     CA16  H16A
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ LNACL2 ]
; 3 linoleic acid + 1 linolenic acid cardiolipin
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CEL1 -0.1500  20
     H15A     HEL1  0.1500  20
     CA16     CEL1 -0.1500  21
     H16A     HEL1  0.1500  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  CA16
     CA16  H16A
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ LNBCL1 ]
; 3 Linoleic acid + 1 linolenic acid cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CEL1 -0.1500  36
     H15D     HEL1  0.1500  36
     CB16     CEL1 -0.1500  37
     H16D     HEL1  0.1500  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  CB16
     CB16  H16D
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ LNBCL2 ]
; 3 linoleic acid + 1 linolenic acid chains Cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CEL1 -0.1500  36
     H15D     HEL1  0.1500  36
     CB16     CEL1 -0.1500  37
     H16D     HEL1  0.1500  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  CB16
     CB16  H16D
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ LNCCL1 ]
; 3 Linoleic acid + 1 linolenic acid cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CEL1 -0.1500  52
     H15R     HEL1  0.1500  52
     CC16     CEL1 -0.1500  53
     H16R     HEL1  0.1500  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  CC16
     CC16  H16R
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ LNCCL2 ]
; 3 linoleic acid + 1 linolenic acid cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CEL1 -0.1500  52
     H15R     HEL1  0.1500  52
     CC16     CEL1 -0.1500  53
     H16R     HEL1  0.1500  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  CC16
     CC16  H16R
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ LNDCL1 ]
; 3 Linoleic acid + 1 linolenic acid cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CEL1 -0.1500  68
     H15X     HEL1  0.1500  68
     CD16     CEL1 -0.1500  69
     H16X     HEL1  0.1500  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  CD16
     CD16  H16X
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ LNDCL2 ]
; 3 linoleic acid + 1 linolenic acid cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CEL1 -0.1500  68
     H15X     HEL1  0.1500  68
     CD16     CEL1 -0.1500  69
     H16X     HEL1  0.1500  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  CD16
     CD16  H16X
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ LOACL1 ]
; 3 Linoleic acid + 1 oleic acid cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CTL2 -0.1800  17
     H12A     HAL2  0.0900  17
     H12B     HAL2  0.0900  17
     CA13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ LOACL2 ]
; 3 linoleoic acid + 1 oleic acid chain, Cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CTL2 -0.1800  17
     H12A     HAL2  0.0900  17
     H12B     HAL2  0.0900  17
     CA13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ LOCCL1 ]
; 3 Linoleic acid + 1 oleic acid Cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CTL2 -0.1800  49
     H12R     HAL2  0.0900  49
     H12S     HAL2  0.0900  49
     CC13     CTL2 -0.1800  50
     H13R     HAL2  0.0900  50
     H13S     HAL2  0.0900  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ LOCCL2 ]
; 3 lineoleic acid + 1 oleic acid chain cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CTL2 -0.1800  49
     H12R     HAL2  0.0900  49
     H12S     HAL2  0.0900  49
     CC13     CTL2 -0.1800  50
     H13R     HAL2  0.0900  50
     H13S     HAL2  0.0900  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ PMCL1 ]
; (PMPG + DPPG) Cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9   CG3RC1 -0.0900  14
      H9A     HGA1  0.0900  14
     CA17   CG3C31 -0.1800  15
     H17A     HGA2  0.0900  15
     H17B     HGA2  0.0900  15
     CA10   CG3RC1 -0.0900  16
     H10A     HGA1  0.0900  16
     CA11     CTL2 -0.1800  17
     H11A     HAL2  0.0900  17
     H11B     HAL2  0.0900  17
     CA12     CTL2 -0.1800  18
     H12A     HAL2  0.0900  18
     H12B     HAL2  0.0900  18
     CA13     CTL2 -0.1800  19
     H13A     HAL2  0.0900  19
     H13B     HAL2  0.0900  19
     CA14     CTL2 -0.1800  20
     H14A     HAL2  0.0900  20
     H14B     HAL2  0.0900  20
     CA15     CTL2 -0.1800  21
     H15A     HAL2  0.0900  21
     H15B     HAL2  0.0900  21
     CA16     CTL3 -0.2700  22
     H16A     HAL3  0.0900  22
     H16B     HAL3  0.0900  22
     H16C     HAL3  0.0900  22
      CB3     CTL2 -0.1800  23
      H3D     HAL2  0.0900  23
      H3E     HAL2  0.0900  23
      CB4     CTL2 -0.1800  24
      H4D     HAL2  0.0900  24
      H4E     HAL2  0.0900  24
      CB5     CTL2 -0.1800  25
      H5D     HAL2  0.0900  25
      H5E     HAL2  0.0900  25
      CB6     CTL2 -0.1800  26
      H6D     HAL2  0.0900  26
      H6E     HAL2  0.0900  26
      CB7     CTL2 -0.1800  27
      H7D     HAL2  0.0900  27
      H7E     HAL2  0.0900  27
      CB8     CTL2 -0.1800  28
      H8D     HAL2  0.0900  28
      H8E     HAL2  0.0900  28
      CB9     CTL2 -0.1800  29
      H9D     HAL2  0.0900  29
      H9E     HAL2  0.0900  29
     CB10     CTL2 -0.1800  30
     H10D     HAL2  0.0900  30
     H10E     HAL2  0.0900  30
     CB11     CTL2 -0.1800  31
     H11D     HAL2  0.0900  31
     H11E     HAL2  0.0900  31
     CB12     CTL2 -0.1800  32
     H12D     HAL2  0.0900  32
     H12E     HAL2  0.0900  32
     CB13     CTL2 -0.1800  33
     H13D     HAL2  0.0900  33
     H13E     HAL2  0.0900  33
     CB14     CTL2 -0.1800  34
     H14D     HAL2  0.0900  34
     H14E     HAL2  0.0900  34
     CB15     CTL2 -0.1800  35
     H15D     HAL2  0.0900  35
     H15E     HAL2  0.0900  35
     CB16     CTL3 -0.2700  36
     H16D     HAL3  0.0900  36
     H16E     HAL3  0.0900  36
     H16F     HAL3  0.0900  36
      CC3     CTL2 -0.1800  37
      H3R     HAL2  0.0900  37
      H3S     HAL2  0.0900  37
      CC4     CTL2 -0.1800  38
      H4R     HAL2  0.0900  38
      H4S     HAL2  0.0900  38
      CC5     CTL2 -0.1800  39
      H5R     HAL2  0.0900  39
      H5S     HAL2  0.0900  39
      CC6     CTL2 -0.1800  40
      H6R     HAL2  0.0900  40
      H6S     HAL2  0.0900  40
      CC7     CTL2 -0.1800  41
      H7R     HAL2  0.0900  41
      H7S     HAL2  0.0900  41
      CC8     CTL2 -0.1800  42
      H8R     HAL2  0.0900  42
      H8S     HAL2  0.0900  42
      CC9     CTL2 -0.1800  43
      H9R     HAL2  0.0900  43
      H9S     HAL2  0.0900  43
     CC10     CTL2 -0.1800  44
     H10R     HAL2  0.0900  44
     H10S     HAL2  0.0900  44
     CC11     CTL2 -0.1800  45
     H11R     HAL2  0.0900  45
     H11S     HAL2  0.0900  45
     CC12     CTL2 -0.1800  46
     H12R     HAL2  0.0900  46
     H12S     HAL2  0.0900  46
     CC13     CTL2 -0.1800  47
     H13R     HAL2  0.0900  47
     H13S     HAL2  0.0900  47
     CC14     CTL2 -0.1800  48
     H14R     HAL2  0.0900  48
     H14S     HAL2  0.0900  48
     CC15     CTL2 -0.1800  49
     H15R     HAL2  0.0900  49
     H15S     HAL2  0.0900  49
     CC16     CTL3 -0.2700  50
     H16R     HAL3  0.0900  50
     H16S     HAL3  0.0900  50
     H16T     HAL3  0.0900  50
      CD3     CTL2 -0.1800  51
      H3X     HAL2  0.0900  51
      H3Y     HAL2  0.0900  51
      CD4     CTL2 -0.1800  52
      H4X     HAL2  0.0900  52
      H4Y     HAL2  0.0900  52
      CD5     CTL2 -0.1800  53
      H5X     HAL2  0.0900  53
      H5Y     HAL2  0.0900  53
      CD6     CTL2 -0.1800  54
      H6X     HAL2  0.0900  54
      H6Y     HAL2  0.0900  54
      CD7     CTL2 -0.1800  55
      H7X     HAL2  0.0900  55
      H7Y     HAL2  0.0900  55
      CD8     CTL2 -0.1800  56
      H8X     HAL2  0.0900  56
      H8Y     HAL2  0.0900  56
      CD9     CTL2 -0.1800  57
      H9X     HAL2  0.0900  57
      H9Y     HAL2  0.0900  57
     CD10     CTL2 -0.1800  58
     H10X     HAL2  0.0900  58
     H10Y     HAL2  0.0900  58
     CD11     CTL2 -0.1800  59
     H11X     HAL2  0.0900  59
     H11Y     HAL2  0.0900  59
     CD12     CTL2 -0.1800  60
     H12X     HAL2  0.0900  60
     H12Y     HAL2  0.0900  60
     CD13     CTL2 -0.1800  61
     H13X     HAL2  0.0900  61
     H13Y     HAL2  0.0900  61
     CD14     CTL2 -0.1800  62
     H14X     HAL2  0.0900  62
     H14Y     HAL2  0.0900  62
     CD15     CTL2 -0.1800  63
     H15X     HAL2  0.0900  63
     H15Y     HAL2  0.0900  63
     CD16     CTL3 -0.2700  64
     H16X     HAL3  0.0900  64
     H16Y     HAL3  0.0900  64
     H16Z     HAL3  0.0900  64
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
      CA9  CA17
     CA17  H17A
     CA17  H17B
     CA10  CA17
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  H16C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9   H9E
      CB9  CB10
     CB10  H10D
     CB10  H10E
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  H12E
     CB12  CB13
     CB13  H13D
     CB13  H13E
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  H16F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9   H9S
      CC9  CC10
     CC10  H10R
     CC10  H10S
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  H16T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9   H9Y
      CD9  CD10
     CD10  H10X
     CD10  H10Y
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  H12Y
     CD12  CD13
     CD13  H13X
     CD13  H13Y
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  H16Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ PMCL2 ]
; (PMPG + DPPG) Cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9   CG3RC1 -0.0900  14
      H9A     HGA1  0.0900  14
     CA17   CG3C31 -0.1800  15
     H17A     HGA2  0.0900  15
     H17B     HGA2  0.0900  15
     CA10   CG3RC1 -0.0900  16
     H10A     HGA1  0.0900  16
     CA11     CTL2 -0.1800  17
     H11A     HAL2  0.0900  17
     H11B     HAL2  0.0900  17
     CA12     CTL2 -0.1800  18
     H12A     HAL2  0.0900  18
     H12B     HAL2  0.0900  18
     CA13     CTL2 -0.1800  19
     H13A     HAL2  0.0900  19
     H13B     HAL2  0.0900  19
     CA14     CTL2 -0.1800  20
     H14A     HAL2  0.0900  20
     H14B     HAL2  0.0900  20
     CA15     CTL2 -0.1800  21
     H15A     HAL2  0.0900  21
     H15B     HAL2  0.0900  21
     CA16     CTL3 -0.2700  22
     H16A     HAL3  0.0900  22
     H16B     HAL3  0.0900  22
     H16C     HAL3  0.0900  22
      CB3     CTL2 -0.1800  23
      H3D     HAL2  0.0900  23
      H3E     HAL2  0.0900  23
      CB4     CTL2 -0.1800  24
      H4D     HAL2  0.0900  24
      H4E     HAL2  0.0900  24
      CB5     CTL2 -0.1800  25
      H5D     HAL2  0.0900  25
      H5E     HAL2  0.0900  25
      CB6     CTL2 -0.1800  26
      H6D     HAL2  0.0900  26
      H6E     HAL2  0.0900  26
      CB7     CTL2 -0.1800  27
      H7D     HAL2  0.0900  27
      H7E     HAL2  0.0900  27
      CB8     CTL2 -0.1800  28
      H8D     HAL2  0.0900  28
      H8E     HAL2  0.0900  28
      CB9     CTL2 -0.1800  29
      H9D     HAL2  0.0900  29
      H9E     HAL2  0.0900  29
     CB10     CTL2 -0.1800  30
     H10D     HAL2  0.0900  30
     H10E     HAL2  0.0900  30
     CB11     CTL2 -0.1800  31
     H11D     HAL2  0.0900  31
     H11E     HAL2  0.0900  31
     CB12     CTL2 -0.1800  32
     H12D     HAL2  0.0900  32
     H12E     HAL2  0.0900  32
     CB13     CTL2 -0.1800  33
     H13D     HAL2  0.0900  33
     H13E     HAL2  0.0900  33
     CB14     CTL2 -0.1800  34
     H14D     HAL2  0.0900  34
     H14E     HAL2  0.0900  34
     CB15     CTL2 -0.1800  35
     H15D     HAL2  0.0900  35
     H15E     HAL2  0.0900  35
     CB16     CTL3 -0.2700  36
     H16D     HAL3  0.0900  36
     H16E     HAL3  0.0900  36
     H16F     HAL3  0.0900  36
      CC3     CTL2 -0.1800  37
      H3R     HAL2  0.0900  37
      H3S     HAL2  0.0900  37
      CC4     CTL2 -0.1800  38
      H4R     HAL2  0.0900  38
      H4S     HAL2  0.0900  38
      CC5     CTL2 -0.1800  39
      H5R     HAL2  0.0900  39
      H5S     HAL2  0.0900  39
      CC6     CTL2 -0.1800  40
      H6R     HAL2  0.0900  40
      H6S     HAL2  0.0900  40
      CC7     CTL2 -0.1800  41
      H7R     HAL2  0.0900  41
      H7S     HAL2  0.0900  41
      CC8     CTL2 -0.1800  42
      H8R     HAL2  0.0900  42
      H8S     HAL2  0.0900  42
      CC9     CTL2 -0.1800  43
      H9R     HAL2  0.0900  43
      H9S     HAL2  0.0900  43
     CC10     CTL2 -0.1800  44
     H10R     HAL2  0.0900  44
     H10S     HAL2  0.0900  44
     CC11     CTL2 -0.1800  45
     H11R     HAL2  0.0900  45
     H11S     HAL2  0.0900  45
     CC12     CTL2 -0.1800  46
     H12R     HAL2  0.0900  46
     H12S     HAL2  0.0900  46
     CC13     CTL2 -0.1800  47
     H13R     HAL2  0.0900  47
     H13S     HAL2  0.0900  47
     CC14     CTL2 -0.1800  48
     H14R     HAL2  0.0900  48
     H14S     HAL2  0.0900  48
     CC15     CTL2 -0.1800  49
     H15R     HAL2  0.0900  49
     H15S     HAL2  0.0900  49
     CC16     CTL3 -0.2700  50
     H16R     HAL3  0.0900  50
     H16S     HAL3  0.0900  50
     H16T     HAL3  0.0900  50
      CD3     CTL2 -0.1800  51
      H3X     HAL2  0.0900  51
      H3Y     HAL2  0.0900  51
      CD4     CTL2 -0.1800  52
      H4X     HAL2  0.0900  52
      H4Y     HAL2  0.0900  52
      CD5     CTL2 -0.1800  53
      H5X     HAL2  0.0900  53
      H5Y     HAL2  0.0900  53
      CD6     CTL2 -0.1800  54
      H6X     HAL2  0.0900  54
      H6Y     HAL2  0.0900  54
      CD7     CTL2 -0.1800  55
      H7X     HAL2  0.0900  55
      H7Y     HAL2  0.0900  55
      CD8     CTL2 -0.1800  56
      H8X     HAL2  0.0900  56
      H8Y     HAL2  0.0900  56
      CD9     CTL2 -0.1800  57
      H9X     HAL2  0.0900  57
      H9Y     HAL2  0.0900  57
     CD10     CTL2 -0.1800  58
     H10X     HAL2  0.0900  58
     H10Y     HAL2  0.0900  58
     CD11     CTL2 -0.1800  59
     H11X     HAL2  0.0900  59
     H11Y     HAL2  0.0900  59
     CD12     CTL2 -0.1800  60
     H12X     HAL2  0.0900  60
     H12Y     HAL2  0.0900  60
     CD13     CTL2 -0.1800  61
     H13X     HAL2  0.0900  61
     H13Y     HAL2  0.0900  61
     CD14     CTL2 -0.1800  62
     H14X     HAL2  0.0900  62
     H14Y     HAL2  0.0900  62
     CD15     CTL2 -0.1800  63
     H15X     HAL2  0.0900  63
     H15Y     HAL2  0.0900  63
     CD16     CTL3 -0.2700  64
     H16X     HAL3  0.0900  64
     H16Y     HAL3  0.0900  64
     H16Z     HAL3  0.0900  64
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
      CA9  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  H16C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9   H9E
      CB9  CB10
     CB10  H10D
     CB10  H10E
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  H12E
     CB12  CB13
     CB13  H13D
     CB13  H13E
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  H16F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9   H9S
      CC9  CC10
     CC10  H10R
     CC10  H10S
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  H16T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9   H9Y
      CD9  CD10
     CD10  H10X
     CD10  H10Y
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  H12Y
     CD12  CD13
     CD13  H13X
     CD13  H13Y
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  H16Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ TLCL1 ]
; Tetralinoleoyl Cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ TLCL2 ]
; Tetralinoleoyl Cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CEL1 -0.1500  17
     H12A     HEL1  0.1500  17
     CA13     CEL1 -0.1500  18
     H13A     HEL1  0.1500  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CEL1 -0.1500  33
     H12D     HEL1  0.1500  33
     CB13     CEL1 -0.1500  34
     H13D     HEL1  0.1500  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CEL1 -0.1500  49
     H12R     HEL1  0.1500  49
     CC13     CEL1 -0.1500  50
     H13R     HEL1  0.1500  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CEL1 -0.1500  65
     H12X     HEL1  0.1500  65
     CD13     CEL1 -0.1500  66
     H13X     HEL1  0.1500  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  CA13
     CA13  H13A
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  CB13
     CB13  H13D
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  CC13
     CC13  H13R
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  CD13
     CD13  H13X
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ TMCL1 ]
; Tetramyristoyl Cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CTL2 -0.1800  14
      H9A     HAL2  0.0900  14
      H9B     HAL2  0.0900  14
     CA10     CTL2 -0.1800  15
     H10A     HAL2  0.0900  15
     H10B     HAL2  0.0900  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CTL2 -0.1800  17
     H12A     HAL2  0.0900  17
     H12B     HAL2  0.0900  17
     CA13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
     CA14     CTL3 -0.2700  19
     H14A     HAL3  0.0900  19
     H14B     HAL3  0.0900  19
     H14C     HAL3  0.0900  19
      CB3     CTL2 -0.1800  20
      H3D     HAL2  0.0900  20
      H3E     HAL2  0.0900  20
      CB4     CTL2 -0.1800  21
      H4D     HAL2  0.0900  21
      H4E     HAL2  0.0900  21
      CB5     CTL2 -0.1800  22
      H5D     HAL2  0.0900  22
      H5E     HAL2  0.0900  22
      CB6     CTL2 -0.1800  23
      H6D     HAL2  0.0900  23
      H6E     HAL2  0.0900  23
      CB7     CTL2 -0.1800  24
      H7D     HAL2  0.0900  24
      H7E     HAL2  0.0900  24
      CB8     CTL2 -0.1800  25
      H8D     HAL2  0.0900  25
      H8E     HAL2  0.0900  25
      CB9     CTL2 -0.1800  26
      H9D     HAL2  0.0900  26
      H9E     HAL2  0.0900  26
     CB10     CTL2 -0.1800  27
     H10D     HAL2  0.0900  27
     H10E     HAL2  0.0900  27
     CB11     CTL2 -0.1800  28
     H11D     HAL2  0.0900  28
     H11E     HAL2  0.0900  28
     CB12     CTL2 -0.1800  29
     H12D     HAL2  0.0900  29
     H12E     HAL2  0.0900  29
     CB13     CTL2 -0.1800  30
     H13D     HAL2  0.0900  30
     H13E     HAL2  0.0900  30
     CB14     CTL3 -0.2700  31
     H14D     HAL3  0.0900  31
     H14E     HAL3  0.0900  31
     H14F     HAL3  0.0900  31
      CC3     CTL2 -0.1800  32
      H3R     HAL2  0.0900  32
      H3S     HAL2  0.0900  32
      CC4     CTL2 -0.1800  33
      H4R     HAL2  0.0900  33
      H4S     HAL2  0.0900  33
      CC5     CTL2 -0.1800  34
      H5R     HAL2  0.0900  34
      H5S     HAL2  0.0900  34
      CC6     CTL2 -0.1800  35
      H6R     HAL2  0.0900  35
      H6S     HAL2  0.0900  35
      CC7     CTL2 -0.1800  36
      H7R     HAL2  0.0900  36
      H7S     HAL2  0.0900  36
      CC8     CTL2 -0.1800  37
      H8R     HAL2  0.0900  37
      H8S     HAL2  0.0900  37
      CC9     CTL2 -0.1800  38
      H9R     HAL2  0.0900  38
      H9S     HAL2  0.0900  38
     CC10     CTL2 -0.1800  39
     H10R     HAL2  0.0900  39
     H10S     HAL2  0.0900  39
     CC11     CTL2 -0.1800  40
     H11R     HAL2  0.0900  40
     H11S     HAL2  0.0900  40
     CC12     CTL2 -0.1800  41
     H12R     HAL2  0.0900  41
     H12S     HAL2  0.0900  41
     CC13     CTL2 -0.1800  42
     H13R     HAL2  0.0900  42
     H13S     HAL2  0.0900  42
     CC14     CTL3 -0.2700  43
     H14R     HAL3  0.0900  43
     H14S     HAL3  0.0900  43
     H14T     HAL3  0.0900  43
      CD3     CTL2 -0.1800  44
      H3X     HAL2  0.0900  44
      H3Y     HAL2  0.0900  44
      CD4     CTL2 -0.1800  45
      H4X     HAL2  0.0900  45
      H4Y     HAL2  0.0900  45
      CD5     CTL2 -0.1800  46
      H5X     HAL2  0.0900  46
      H5Y     HAL2  0.0900  46
      CD6     CTL2 -0.1800  47
      H6X     HAL2  0.0900  47
      H6Y     HAL2  0.0900  47
      CD7     CTL2 -0.1800  48
      H7X     HAL2  0.0900  48
      H7Y     HAL2  0.0900  48
      CD8     CTL2 -0.1800  49
      H8X     HAL2  0.0900  49
      H8Y     HAL2  0.0900  49
      CD9     CTL2 -0.1800  50
      H9X     HAL2  0.0900  50
      H9Y     HAL2  0.0900  50
     CD10     CTL2 -0.1800  51
     H10X     HAL2  0.0900  51
     H10Y     HAL2  0.0900  51
     CD11     CTL2 -0.1800  52
     H11X     HAL2  0.0900  52
     H11Y     HAL2  0.0900  52
     CD12     CTL2 -0.1800  53
     H12X     HAL2  0.0900  53
     H12Y     HAL2  0.0900  53
     CD13     CTL2 -0.1800  54
     H13X     HAL2  0.0900  54
     H13Y     HAL2  0.0900  54
     CD14     CTL3 -0.2700  55
     H14X     HAL3  0.0900  55
     H14Y     HAL3  0.0900  55
     H14Z     HAL3  0.0900  55
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9   H9B
      CA9  CA10
     CA10  H10A
     CA10  H10B
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  H14C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9   H9E
      CB9  CB10
     CB10  H10D
     CB10  H10E
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  H12E
     CB12  CB13
     CB13  H13D
     CB13  H13E
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  H14F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9   H9S
      CC9  CC10
     CC10  H10R
     CC10  H10S
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  H14T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9   H9Y
      CD9  CD10
     CD10  H10X
     CD10  H10Y
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  H12Y
     CD12  CD13
     CD13  H13X
     CD13  H13Y
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  H14Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ TMCL2 ]
; Tetramyristoyl Cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CTL2 -0.1800  14
      H9A     HAL2  0.0900  14
      H9B     HAL2  0.0900  14
     CA10     CTL2 -0.1800  15
     H10A     HAL2  0.0900  15
     H10B     HAL2  0.0900  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CTL2 -0.1800  17
     H12A     HAL2  0.0900  17
     H12B     HAL2  0.0900  17
     CA13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
     CA14     CTL3 -0.2700  19
     H14A     HAL3  0.0900  19
     H14B     HAL3  0.0900  19
     H14C     HAL3  0.0900  19
      CB3     CTL2 -0.1800  20
      H3D     HAL2  0.0900  20
      H3E     HAL2  0.0900  20
      CB4     CTL2 -0.1800  21
      H4D     HAL2  0.0900  21
      H4E     HAL2  0.0900  21
      CB5     CTL2 -0.1800  22
      H5D     HAL2  0.0900  22
      H5E     HAL2  0.0900  22
      CB6     CTL2 -0.1800  23
      H6D     HAL2  0.0900  23
      H6E     HAL2  0.0900  23
      CB7     CTL2 -0.1800  24
      H7D     HAL2  0.0900  24
      H7E     HAL2  0.0900  24
      CB8     CTL2 -0.1800  25
      H8D     HAL2  0.0900  25
      H8E     HAL2  0.0900  25
      CB9     CTL2 -0.1800  26
      H9D     HAL2  0.0900  26
      H9E     HAL2  0.0900  26
     CB10     CTL2 -0.1800  27
     H10D     HAL2  0.0900  27
     H10E     HAL2  0.0900  27
     CB11     CTL2 -0.1800  28
     H11D     HAL2  0.0900  28
     H11E     HAL2  0.0900  28
     CB12     CTL2 -0.1800  29
     H12D     HAL2  0.0900  29
     H12E     HAL2  0.0900  29
     CB13     CTL2 -0.1800  30
     H13D     HAL2  0.0900  30
     H13E     HAL2  0.0900  30
     CB14     CTL3 -0.2700  31
     H14D     HAL3  0.0900  31
     H14E     HAL3  0.0900  31
     H14F     HAL3  0.0900  31
      CC3     CTL2 -0.1800  32
      H3R     HAL2  0.0900  32
      H3S     HAL2  0.0900  32
      CC4     CTL2 -0.1800  33
      H4R     HAL2  0.0900  33
      H4S     HAL2  0.0900  33
      CC5     CTL2 -0.1800  34
      H5R     HAL2  0.0900  34
      H5S     HAL2  0.0900  34
      CC6     CTL2 -0.1800  35
      H6R     HAL2  0.0900  35
      H6S     HAL2  0.0900  35
      CC7     CTL2 -0.1800  36
      H7R     HAL2  0.0900  36
      H7S     HAL2  0.0900  36
      CC8     CTL2 -0.1800  37
      H8R     HAL2  0.0900  37
      H8S     HAL2  0.0900  37
      CC9     CTL2 -0.1800  38
      H9R     HAL2  0.0900  38
      H9S     HAL2  0.0900  38
     CC10     CTL2 -0.1800  39
     H10R     HAL2  0.0900  39
     H10S     HAL2  0.0900  39
     CC11     CTL2 -0.1800  40
     H11R     HAL2  0.0900  40
     H11S     HAL2  0.0900  40
     CC12     CTL2 -0.1800  41
     H12R     HAL2  0.0900  41
     H12S     HAL2  0.0900  41
     CC13     CTL2 -0.1800  42
     H13R     HAL2  0.0900  42
     H13S     HAL2  0.0900  42
     CC14     CTL3 -0.2700  43
     H14R     HAL3  0.0900  43
     H14S     HAL3  0.0900  43
     H14T     HAL3  0.0900  43
      CD3     CTL2 -0.1800  44
      H3X     HAL2  0.0900  44
      H3Y     HAL2  0.0900  44
      CD4     CTL2 -0.1800  45
      H4X     HAL2  0.0900  45
      H4Y     HAL2  0.0900  45
      CD5     CTL2 -0.1800  46
      H5X     HAL2  0.0900  46
      H5Y     HAL2  0.0900  46
      CD6     CTL2 -0.1800  47
      H6X     HAL2  0.0900  47
      H6Y     HAL2  0.0900  47
      CD7     CTL2 -0.1800  48
      H7X     HAL2  0.0900  48
      H7Y     HAL2  0.0900  48
      CD8     CTL2 -0.1800  49
      H8X     HAL2  0.0900  49
      H8Y     HAL2  0.0900  49
      CD9     CTL2 -0.1800  50
      H9X     HAL2  0.0900  50
      H9Y     HAL2  0.0900  50
     CD10     CTL2 -0.1800  51
     H10X     HAL2  0.0900  51
     H10Y     HAL2  0.0900  51
     CD11     CTL2 -0.1800  52
     H11X     HAL2  0.0900  52
     H11Y     HAL2  0.0900  52
     CD12     CTL2 -0.1800  53
     H12X     HAL2  0.0900  53
     H12Y     HAL2  0.0900  53
     CD13     CTL2 -0.1800  54
     H13X     HAL2  0.0900  54
     H13Y     HAL2  0.0900  54
     CD14     CTL3 -0.2700  55
     H14X     HAL3  0.0900  55
     H14Y     HAL3  0.0900  55
     H14Z     HAL3  0.0900  55
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9   H9B
      CA9  CA10
     CA10  H10A
     CA10  H10B
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  H14C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9   H9E
      CB9  CB10
     CB10  H10D
     CB10  H10E
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  H12E
     CB12  CB13
     CB13  H13D
     CB13  H13E
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  H14F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9   H9S
      CC9  CC10
     CC10  H10R
     CC10  H10S
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  H14T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9   H9Y
      CD9  CD10
     CD10  H10X
     CD10  H10Y
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  H12Y
     CD12  CD13
     CD13  H13X
     CD13  H13Y
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  H14Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ TOCL1 ]
; Tetraoleoyl Cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CTL2 -0.1800  17
     H12A     HAL2  0.0900  17
     H12B     HAL2  0.0900  17
     CA13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CTL2 -0.1800  33
     H12D     HAL2  0.0900  33
     H12E     HAL2  0.0900  33
     CB13     CTL2 -0.1800  34
     H13D     HAL2  0.0900  34
     H13E     HAL2  0.0900  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CTL2 -0.1800  49
     H12R     HAL2  0.0900  49
     H12S     HAL2  0.0900  49
     CC13     CTL2 -0.1800  50
     H13R     HAL2  0.0900  50
     H13S     HAL2  0.0900  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CTL2 -0.1800  65
     H12X     HAL2  0.0900  65
     H12Y     HAL2  0.0900  65
     CD13     CTL2 -0.1800  66
     H13X     HAL2  0.0900  66
     H13Y     HAL2  0.0900  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  H12E
     CB12  CB13
     CB13  H13D
     CB13  H13E
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  H12Y
     CD12  CD13
     CD13  H13X
     CD13  H13Y
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ TOCL2 ]
; Tetraoleoyl Cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CTL2 -0.1800  17
     H12A     HAL2  0.0900  17
     H12B     HAL2  0.0900  17
     CA13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL2 -0.1800  21
     H16A     HAL2  0.0900  21
     H16B     HAL2  0.0900  21
     CA17     CTL2 -0.1800  22
     H17A     HAL2  0.0900  22
     H17B     HAL2  0.0900  22
     CA18     CTL3 -0.2700  23
     H18A     HAL3  0.0900  23
     H18B     HAL3  0.0900  23
     H18C     HAL3  0.0900  23
      CB3     CTL2 -0.1800  24
      H3D     HAL2  0.0900  24
      H3E     HAL2  0.0900  24
      CB4     CTL2 -0.1800  25
      H4D     HAL2  0.0900  25
      H4E     HAL2  0.0900  25
      CB5     CTL2 -0.1800  26
      H5D     HAL2  0.0900  26
      H5E     HAL2  0.0900  26
      CB6     CTL2 -0.1800  27
      H6D     HAL2  0.0900  27
      H6E     HAL2  0.0900  27
      CB7     CTL2 -0.1800  28
      H7D     HAL2  0.0900  28
      H7E     HAL2  0.0900  28
      CB8     CTL2 -0.1800  29
      H8D     HAL2  0.0900  29
      H8E     HAL2  0.0900  29
      CB9     CEL1 -0.1500  30
      H9D     HEL1  0.1500  30
     CB10     CEL1 -0.1500  31
     H10D     HEL1  0.1500  31
     CB11     CTL2 -0.1800  32
     H11D     HAL2  0.0900  32
     H11E     HAL2  0.0900  32
     CB12     CTL2 -0.1800  33
     H12D     HAL2  0.0900  33
     H12E     HAL2  0.0900  33
     CB13     CTL2 -0.1800  34
     H13D     HAL2  0.0900  34
     H13E     HAL2  0.0900  34
     CB14     CTL2 -0.1800  35
     H14D     HAL2  0.0900  35
     H14E     HAL2  0.0900  35
     CB15     CTL2 -0.1800  36
     H15D     HAL2  0.0900  36
     H15E     HAL2  0.0900  36
     CB16     CTL2 -0.1800  37
     H16D     HAL2  0.0900  37
     H16E     HAL2  0.0900  37
     CB17     CTL2 -0.1800  38
     H17D     HAL2  0.0900  38
     H17E     HAL2  0.0900  38
     CB18     CTL3 -0.2700  39
     H18D     HAL3  0.0900  39
     H18E     HAL3  0.0900  39
     H18F     HAL3  0.0900  39
      CC3     CTL2 -0.1800  40
      H3R     HAL2  0.0900  40
      H3S     HAL2  0.0900  40
      CC4     CTL2 -0.1800  41
      H4R     HAL2  0.0900  41
      H4S     HAL2  0.0900  41
      CC5     CTL2 -0.1800  42
      H5R     HAL2  0.0900  42
      H5S     HAL2  0.0900  42
      CC6     CTL2 -0.1800  43
      H6R     HAL2  0.0900  43
      H6S     HAL2  0.0900  43
      CC7     CTL2 -0.1800  44
      H7R     HAL2  0.0900  44
      H7S     HAL2  0.0900  44
      CC8     CTL2 -0.1800  45
      H8R     HAL2  0.0900  45
      H8S     HAL2  0.0900  45
      CC9     CEL1 -0.1500  46
      H9R     HEL1  0.1500  46
     CC10     CEL1 -0.1500  47
     H10R     HEL1  0.1500  47
     CC11     CTL2 -0.1800  48
     H11R     HAL2  0.0900  48
     H11S     HAL2  0.0900  48
     CC12     CTL2 -0.1800  49
     H12R     HAL2  0.0900  49
     H12S     HAL2  0.0900  49
     CC13     CTL2 -0.1800  50
     H13R     HAL2  0.0900  50
     H13S     HAL2  0.0900  50
     CC14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
     CC15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
     CC16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
     CC17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
     CC18     CTL3 -0.2700  55
     H18R     HAL3  0.0900  55
     H18S     HAL3  0.0900  55
     H18T     HAL3  0.0900  55
      CD3     CTL2 -0.1800  56
      H3X     HAL2  0.0900  56
      H3Y     HAL2  0.0900  56
      CD4     CTL2 -0.1800  57
      H4X     HAL2  0.0900  57
      H4Y     HAL2  0.0900  57
      CD5     CTL2 -0.1800  58
      H5X     HAL2  0.0900  58
      H5Y     HAL2  0.0900  58
      CD6     CTL2 -0.1800  59
      H6X     HAL2  0.0900  59
      H6Y     HAL2  0.0900  59
      CD7     CTL2 -0.1800  60
      H7X     HAL2  0.0900  60
      H7Y     HAL2  0.0900  60
      CD8     CTL2 -0.1800  61
      H8X     HAL2  0.0900  61
      H8Y     HAL2  0.0900  61
      CD9     CEL1 -0.1500  62
      H9X     HEL1  0.1500  62
     CD10     CEL1 -0.1500  63
     H10X     HEL1  0.1500  63
     CD11     CTL2 -0.1800  64
     H11X     HAL2  0.0900  64
     H11Y     HAL2  0.0900  64
     CD12     CTL2 -0.1800  65
     H12X     HAL2  0.0900  65
     H12Y     HAL2  0.0900  65
     CD13     CTL2 -0.1800  66
     H13X     HAL2  0.0900  66
     H13Y     HAL2  0.0900  66
     CD14     CTL2 -0.1800  67
     H14X     HAL2  0.0900  67
     H14Y     HAL2  0.0900  67
     CD15     CTL2 -0.1800  68
     H15X     HAL2  0.0900  68
     H15Y     HAL2  0.0900  68
     CD16     CTL2 -0.1800  69
     H16X     HAL2  0.0900  69
     H16Y     HAL2  0.0900  69
     CD17     CTL2 -0.1800  70
     H17X     HAL2  0.0900  70
     H17Y     HAL2  0.0900  70
     CD18     CTL3 -0.2700  71
     H18X     HAL3  0.0900  71
     H18Y     HAL3  0.0900  71
     H18Z     HAL3  0.0900  71
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  CA17
     CA17  H17A
     CA17  H17B
     CA17  CA18
     CA18  H18A
     CA18  H18B
     CA18  H18C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  H12E
     CB12  CB13
     CB13  H13D
     CB13  H13E
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  CB17
     CB17  H17D
     CB17  H17E
     CB17  CB18
     CB18  H18D
     CB18  H18E
     CB18  H18F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  CC17
     CC17  H17R
     CC17  H17S
     CC17  CC18
     CC18  H18R
     CC18  H18S
     CC18  H18T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  H12Y
     CD12  CD13
     CD13  H13X
     CD13  H13Y
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  CD17
     CD17  H17X
     CD17  H17Y
     CD17  CD18
     CD18  H18X
     CD18  H18Y
     CD18  H18Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ TXCL1 ]
; Tetra-hexadecenoyl Cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CTL2 -0.1800  17
     H12A     HAL2  0.0900  17
     H12B     HAL2  0.0900  17
     CA13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL3 -0.2700  21
     H16A     HAL3  0.0900  21
     H16B     HAL3  0.0900  21
     H16C     HAL3  0.0900  21
      CB3     CTL2 -0.1800  22
      H3D     HAL2  0.0900  22
      H3E     HAL2  0.0900  22
      CB4     CTL2 -0.1800  23
      H4D     HAL2  0.0900  23
      H4E     HAL2  0.0900  23
      CB5     CTL2 -0.1800  24
      H5D     HAL2  0.0900  24
      H5E     HAL2  0.0900  24
      CB6     CTL2 -0.1800  25
      H6D     HAL2  0.0900  25
      H6E     HAL2  0.0900  25
      CB7     CTL2 -0.1800  26
      H7D     HAL2  0.0900  26
      H7E     HAL2  0.0900  26
      CB8     CTL2 -0.1800  27
      H8D     HAL2  0.0900  27
      H8E     HAL2  0.0900  27
      CB9     CEL1 -0.1500  28
      H9D     HEL1  0.1500  28
     CB10     CEL1 -0.1500  29
     H10D     HEL1  0.1500  29
     CB11     CTL2 -0.1800  30
     H11D     HAL2  0.0900  30
     H11E     HAL2  0.0900  30
     CB12     CTL2 -0.1800  31
     H12D     HAL2  0.0900  31
     H12E     HAL2  0.0900  31
     CB13     CTL2 -0.1800  32
     H13D     HAL2  0.0900  32
     H13E     HAL2  0.0900  32
     CB14     CTL2 -0.1800  33
     H14D     HAL2  0.0900  33
     H14E     HAL2  0.0900  33
     CB15     CTL2 -0.1800  34
     H15D     HAL2  0.0900  34
     H15E     HAL2  0.0900  34
     CB16     CTL3 -0.2700  35
     H16D     HAL3  0.0900  35
     H16E     HAL3  0.0900  35
     H16F     HAL3  0.0900  35
      CC3     CTL2 -0.1800  36
      H3R     HAL2  0.0900  36
      H3S     HAL2  0.0900  36
      CC4     CTL2 -0.1800  37
      H4R     HAL2  0.0900  37
      H4S     HAL2  0.0900  37
      CC5     CTL2 -0.1800  38
      H5R     HAL2  0.0900  38
      H5S     HAL2  0.0900  38
      CC6     CTL2 -0.1800  39
      H6R     HAL2  0.0900  39
      H6S     HAL2  0.0900  39
      CC7     CTL2 -0.1800  40
      H7R     HAL2  0.0900  40
      H7S     HAL2  0.0900  40
      CC8     CTL2 -0.1800  41
      H8R     HAL2  0.0900  41
      H8S     HAL2  0.0900  41
      CC9     CEL1 -0.1500  42
      H9R     HEL1  0.1500  42
     CC10     CEL1 -0.1500  43
     H10R     HEL1  0.1500  43
     CC11     CTL2 -0.1800  44
     H11R     HAL2  0.0900  44
     H11S     HAL2  0.0900  44
     CC12     CTL2 -0.1800  45
     H12R     HAL2  0.0900  45
     H12S     HAL2  0.0900  45
     CC13     CTL2 -0.1800  46
     H13R     HAL2  0.0900  46
     H13S     HAL2  0.0900  46
     CC14     CTL2 -0.1800  47
     H14R     HAL2  0.0900  47
     H14S     HAL2  0.0900  47
     CC15     CTL2 -0.1800  48
     H15R     HAL2  0.0900  48
     H15S     HAL2  0.0900  48
     CC16     CTL3 -0.2700  49
     H16R     HAL3  0.0900  49
     H16S     HAL3  0.0900  49
     H16T     HAL3  0.0900  49
      CD3     CTL2 -0.1800  50
      H3X     HAL2  0.0900  50
      H3Y     HAL2  0.0900  50
      CD4     CTL2 -0.1800  51
      H4X     HAL2  0.0900  51
      H4Y     HAL2  0.0900  51
      CD5     CTL2 -0.1800  52
      H5X     HAL2  0.0900  52
      H5Y     HAL2  0.0900  52
      CD6     CTL2 -0.1800  53
      H6X     HAL2  0.0900  53
      H6Y     HAL2  0.0900  53
      CD7     CTL2 -0.1800  54
      H7X     HAL2  0.0900  54
      H7Y     HAL2  0.0900  54
      CD8     CTL2 -0.1800  55
      H8X     HAL2  0.0900  55
      H8Y     HAL2  0.0900  55
      CD9     CEL1 -0.1500  56
      H9X     HEL1  0.1500  56
     CD10     CEL1 -0.1500  57
     H10X     HEL1  0.1500  57
     CD11     CTL2 -0.1800  58
     H11X     HAL2  0.0900  58
     H11Y     HAL2  0.0900  58
     CD12     CTL2 -0.1800  59
     H12X     HAL2  0.0900  59
     H12Y     HAL2  0.0900  59
     CD13     CTL2 -0.1800  60
     H13X     HAL2  0.0900  60
     H13Y     HAL2  0.0900  60
     CD14     CTL2 -0.1800  61
     H14X     HAL2  0.0900  61
     H14Y     HAL2  0.0900  61
     CD15     CTL2 -0.1800  62
     H15X     HAL2  0.0900  62
     H15Y     HAL2  0.0900  62
     CD16     CTL3 -0.2700  63
     H16X     HAL3  0.0900  63
     H16Y     HAL3  0.0900  63
     H16Z     HAL3  0.0900  63
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  H16C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  H12E
     CB12  CB13
     CB13  H13D
     CB13  H13E
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  H16F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  H16T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  H12Y
     CD12  CD13
     CD13  H13X
     CD13  H13Y
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  H16Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ TXCL2 ]
; Tetra-hexadecenoyl Cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CTL2 -0.1800  17
     H12A     HAL2  0.0900  17
     H12B     HAL2  0.0900  17
     CA13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL3 -0.2700  21
     H16A     HAL3  0.0900  21
     H16B     HAL3  0.0900  21
     H16C     HAL3  0.0900  21
      CB3     CTL2 -0.1800  22
      H3D     HAL2  0.0900  22
      H3E     HAL2  0.0900  22
      CB4     CTL2 -0.1800  23
      H4D     HAL2  0.0900  23
      H4E     HAL2  0.0900  23
      CB5     CTL2 -0.1800  24
      H5D     HAL2  0.0900  24
      H5E     HAL2  0.0900  24
      CB6     CTL2 -0.1800  25
      H6D     HAL2  0.0900  25
      H6E     HAL2  0.0900  25
      CB7     CTL2 -0.1800  26
      H7D     HAL2  0.0900  26
      H7E     HAL2  0.0900  26
      CB8     CTL2 -0.1800  27
      H8D     HAL2  0.0900  27
      H8E     HAL2  0.0900  27
      CB9     CEL1 -0.1500  28
      H9D     HEL1  0.1500  28
     CB10     CEL1 -0.1500  29
     H10D     HEL1  0.1500  29
     CB11     CTL2 -0.1800  30
     H11D     HAL2  0.0900  30
     H11E     HAL2  0.0900  30
     CB12     CTL2 -0.1800  31
     H12D     HAL2  0.0900  31
     H12E     HAL2  0.0900  31
     CB13     CTL2 -0.1800  32
     H13D     HAL2  0.0900  32
     H13E     HAL2  0.0900  32
     CB14     CTL2 -0.1800  33
     H14D     HAL2  0.0900  33
     H14E     HAL2  0.0900  33
     CB15     CTL2 -0.1800  34
     H15D     HAL2  0.0900  34
     H15E     HAL2  0.0900  34
     CB16     CTL3 -0.2700  35
     H16D     HAL3  0.0900  35
     H16E     HAL3  0.0900  35
     H16F     HAL3  0.0900  35
      CC3     CTL2 -0.1800  36
      H3R     HAL2  0.0900  36
      H3S     HAL2  0.0900  36
      CC4     CTL2 -0.1800  37
      H4R     HAL2  0.0900  37
      H4S     HAL2  0.0900  37
      CC5     CTL2 -0.1800  38
      H5R     HAL2  0.0900  38
      H5S     HAL2  0.0900  38
      CC6     CTL2 -0.1800  39
      H6R     HAL2  0.0900  39
      H6S     HAL2  0.0900  39
      CC7     CTL2 -0.1800  40
      H7R     HAL2  0.0900  40
      H7S     HAL2  0.0900  40
      CC8     CTL2 -0.1800  41
      H8R     HAL2  0.0900  41
      H8S     HAL2  0.0900  41
      CC9     CEL1 -0.1500  42
      H9R     HEL1  0.1500  42
     CC10     CEL1 -0.1500  43
     H10R     HEL1  0.1500  43
     CC11     CTL2 -0.1800  44
     H11R     HAL2  0.0900  44
     H11S     HAL2  0.0900  44
     CC12     CTL2 -0.1800  45
     H12R     HAL2  0.0900  45
     H12S     HAL2  0.0900  45
     CC13     CTL2 -0.1800  46
     H13R     HAL2  0.0900  46
     H13S     HAL2  0.0900  46
     CC14     CTL2 -0.1800  47
     H14R     HAL2  0.0900  47
     H14S     HAL2  0.0900  47
     CC15     CTL2 -0.1800  48
     H15R     HAL2  0.0900  48
     H15S     HAL2  0.0900  48
     CC16     CTL3 -0.2700  49
     H16R     HAL3  0.0900  49
     H16S     HAL3  0.0900  49
     H16T     HAL3  0.0900  49
      CD3     CTL2 -0.1800  50
      H3X     HAL2  0.0900  50
      H3Y     HAL2  0.0900  50
      CD4     CTL2 -0.1800  51
      H4X     HAL2  0.0900  51
      H4Y     HAL2  0.0900  51
      CD5     CTL2 -0.1800  52
      H5X     HAL2  0.0900  52
      H5Y     HAL2  0.0900  52
      CD6     CTL2 -0.1800  53
      H6X     HAL2  0.0900  53
      H6Y     HAL2  0.0900  53
      CD7     CTL2 -0.1800  54
      H7X     HAL2  0.0900  54
      H7Y     HAL2  0.0900  54
      CD8     CTL2 -0.1800  55
      H8X     HAL2  0.0900  55
      H8Y     HAL2  0.0900  55
      CD9     CEL1 -0.1500  56
      H9X     HEL1  0.1500  56
     CD10     CEL1 -0.1500  57
     H10X     HEL1  0.1500  57
     CD11     CTL2 -0.1800  58
     H11X     HAL2  0.0900  58
     H11Y     HAL2  0.0900  58
     CD12     CTL2 -0.1800  59
     H12X     HAL2  0.0900  59
     H12Y     HAL2  0.0900  59
     CD13     CTL2 -0.1800  60
     H13X     HAL2  0.0900  60
     H13Y     HAL2  0.0900  60
     CD14     CTL2 -0.1800  61
     H14X     HAL2  0.0900  61
     H14Y     HAL2  0.0900  61
     CD15     CTL2 -0.1800  62
     H15X     HAL2  0.0900  62
     H15Y     HAL2  0.0900  62
     CD16     CTL3 -0.2700  63
     H16X     HAL3  0.0900  63
     H16Y     HAL3  0.0900  63
     H16Z     HAL3  0.0900  63
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  H16C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  H12E
     CB12  CB13
     CB13  H13D
     CB13  H13E
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  H16F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  H16T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  H12Y
     CD12  CD13
     CD13  H13X
     CD13  H13Y
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  H16Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ TYCL1 ]
; Tetra-hexadecenoyl Cardiolipin with head group charge = -1
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2  0.1700   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      OHL -0.6200   3
     HP13      HOL  0.3400   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2  0.1700   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CTL2 -0.1800  17
     H12A     HAL2  0.0900  17
     H12B     HAL2  0.0900  17
     CA13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL3 -0.2700  21
     H16A     HAL3  0.0900  21
     H16B     HAL3  0.0900  21
     H16C     HAL3  0.0900  21
      CB3     CTL2 -0.1800  22
      H3D     HAL2  0.0900  22
      H3E     HAL2  0.0900  22
      CB4     CTL2 -0.1800  23
      H4D     HAL2  0.0900  23
      H4E     HAL2  0.0900  23
      CB5     CTL2 -0.1800  24
      H5D     HAL2  0.0900  24
      H5E     HAL2  0.0900  24
      CB6     CTL2 -0.1800  25
      H6D     HAL2  0.0900  25
      H6E     HAL2  0.0900  25
      CB7     CTL2 -0.1800  26
      H7D     HAL2  0.0900  26
      H7E     HAL2  0.0900  26
      CB8     CTL2 -0.1800  27
      H8D     HAL2  0.0900  27
      H8E     HAL2  0.0900  27
      CB9     CEL1 -0.1500  28
      H9D     HEL1  0.1500  28
     CB10     CEL1 -0.1500  29
     H10D     HEL1  0.1500  29
     CB11     CTL2 -0.1800  30
     H11D     HAL2  0.0900  30
     H11E     HAL2  0.0900  30
     CB12     CTL2 -0.1800  31
     H12D     HAL2  0.0900  31
     H12E     HAL2  0.0900  31
     CB13     CTL2 -0.1800  32
     H13D     HAL2  0.0900  32
     H13E     HAL2  0.0900  32
     CB14     CTL2 -0.1800  33
     H14D     HAL2  0.0900  33
     H14E     HAL2  0.0900  33
     CB15     CTL2 -0.1800  34
     H15D     HAL2  0.0900  34
     H15E     HAL2  0.0900  34
     CB16     CTL3 -0.2700  35
     H16D     HAL3  0.0900  35
     H16E     HAL3  0.0900  35
     H16F     HAL3  0.0900  35
      CC3     CTL2 -0.1800  36
      H3R     HAL2  0.0900  36
      H3S     HAL2  0.0900  36
      CC4     CTL2 -0.1800  37
      H4R     HAL2  0.0900  37
      H4S     HAL2  0.0900  37
      CC5     CTL2 -0.1800  38
      H5R     HAL2  0.0900  38
      H5S     HAL2  0.0900  38
      CC6     CTL2 -0.1800  39
      H6R     HAL2  0.0900  39
      H6S     HAL2  0.0900  39
      CC7     CTL2 -0.1800  40
      H7R     HAL2  0.0900  40
      H7S     HAL2  0.0900  40
      CC8     CTL2 -0.1800  41
      H8R     HAL2  0.0900  41
      H8S     HAL2  0.0900  41
      CC9     CEL1 -0.1500  42
      H9R     HEL1  0.1500  42
     CC10     CEL1 -0.1500  43
     H10R     HEL1  0.1500  43
     CC11     CTL2 -0.1800  44
     H11R     HAL2  0.0900  44
     H11S     HAL2  0.0900  44
     CC12     CTL2 -0.1800  45
     H12R     HAL2  0.0900  45
     H12S     HAL2  0.0900  45
     CC13     CTL2 -0.1800  46
     H13R     HAL2  0.0900  46
     H13S     HAL2  0.0900  46
     CC14     CTL2 -0.1800  47
     H14R     HAL2  0.0900  47
     H14S     HAL2  0.0900  47
     CC15     CTL2 -0.1800  48
     H15R     HAL2  0.0900  48
     H15S     HAL2  0.0900  48
     CC16     CTL3 -0.2700  49
     H16R     HAL3  0.0900  49
     H16S     HAL3  0.0900  49
     H16T     HAL3  0.0900  49
      CD3     CTL2 -0.1800  50
      H3X     HAL2  0.0900  50
      H3Y     HAL2  0.0900  50
      CD4     CTL2 -0.1800  51
      H4X     HAL2  0.0900  51
      H4Y     HAL2  0.0900  51
      CD5     CTL2 -0.1800  52
      H5X     HAL2  0.0900  52
      H5Y     HAL2  0.0900  52
      CD6     CTL2 -0.1800  53
      H6X     HAL2  0.0900  53
      H6Y     HAL2  0.0900  53
      CD7     CTL2 -0.1800  54
      H7X     HAL2  0.0900  54
      H7Y     HAL2  0.0900  54
      CD8     CTL2 -0.1800  55
      H8X     HAL2  0.0900  55
      H8Y     HAL2  0.0900  55
      CD9     CEL1 -0.1500  56
      H9X     HEL1  0.1500  56
     CD10     CEL1 -0.1500  57
     H10X     HEL1  0.1500  57
     CD11     CTL2 -0.1800  58
     H11X     HAL2  0.0900  58
     H11Y     HAL2  0.0900  58
     CD12     CTL2 -0.1800  59
     H12X     HAL2  0.0900  59
     H12Y     HAL2  0.0900  59
     CD13     CTL2 -0.1800  60
     H13X     HAL2  0.0900  60
     H13Y     HAL2  0.0900  60
     CD14     CTL2 -0.1800  61
     H14X     HAL2  0.0900  61
     H14Y     HAL2  0.0900  61
     CD15     CTL2 -0.1800  62
     H15X     HAL2  0.0900  62
     H15Y     HAL2  0.0900  62
     CD16     CTL3 -0.2700  63
     H16X     HAL3  0.0900  63
     H16Y     HAL3  0.0900  63
     H16Z     HAL3  0.0900  63
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
     OP13  HP13
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  H16C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  H12E
     CB12  CB13
     CB13  H13D
     CB13  H13E
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  H16F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  H16T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  H12Y
     CD12  CD13
     CD13  H13X
     CD13  H13Y
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  H16Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

[ TYCL2 ]
; Tetra-hexadecenoyl Cardiolipin with head group charge = -2
  [ atoms ]
       C3     CTL2 -0.0800   1
     HG31     HAL2  0.0900   1
     HG32     HAL2  0.0900   1
       P3       PL  1.5000   1
     OP33      O2L -0.7800   1
     OP34      O2L -0.7800   1
     OP31     OSLP -0.5700   1
     OP32     OSLP -0.5700   1
      C31     CTL2 -0.0800   1
     H31J     HAL2  0.0900   1
     H31K     HAL2  0.0900   1
       C2     CTL1  0.1400   2
     HG22     HAL1  0.0900   2
     OG12      OHL -0.6500   2
     HO12      HOL  0.4200   2
       C1     CTL2 -0.0800   3
     HG11     HAL2  0.0900   3
     HG12     HAL2  0.0900   3
       P1       PL  1.5000   3
     OP13      O2L -0.7800   3
     OP14      O2L -0.7800   3
     OP11     OSLP -0.5700   3
     OP12     OSLP -0.5700   3
      C11     CTL2 -0.0800   3
     H11J     HAL2  0.0900   3
     H11K     HAL2  0.0900   3
      C12     CTL1  0.1700   4
     H12J     HAL1  0.0900   4
      O12      OSL -0.4900   4
      CA1       CL  0.9000   4
      OA1      OBL -0.6300   4
      CA2     CTL2 -0.2200   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
      C13     CTL2  0.0800   5
     H13J     HAL2  0.0900   5
     H13K     HAL2  0.0900   5
      O13      OSL -0.4900   5
      CB1       CL  0.9000   5
      OB1      OBL -0.6300   5
      CB2     CTL2 -0.2200   5
      H2D     HAL2  0.0900   5
      H2E     HAL2  0.0900   5
      C32     CTL1  0.1700   6
     H32J     HAL1  0.0900   6
      O32      OSL -0.4900   6
      CC1       CL  0.9000   6
      OC1      OBL -0.6300   6
      CC2     CTL2 -0.2200   6
      H2R     HAL2  0.0900   6
      H2S     HAL2  0.0900   6
      C33     CTL2  0.0800   7
     H33J     HAL2  0.0900   7
     H33K     HAL2  0.0900   7
      O33      OSL -0.4900   7
      CD1       CL  0.9000   7
      OD1      OBL -0.6300   7
      CD2     CTL2 -0.2200   7
      H2X     HAL2  0.0900   7
      H2Y     HAL2  0.0900   7
      CA3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
      CA4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
      CA5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
      CA6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
      CA7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
      CA8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
      CA9     CEL1 -0.1500  14
      H9A     HEL1  0.1500  14
     CA10     CEL1 -0.1500  15
     H10A     HEL1  0.1500  15
     CA11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
     CA12     CTL2 -0.1800  17
     H12A     HAL2  0.0900  17
     H12B     HAL2  0.0900  17
     CA13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
     CA14     CTL2 -0.1800  19
     H14A     HAL2  0.0900  19
     H14B     HAL2  0.0900  19
     CA15     CTL2 -0.1800  20
     H15A     HAL2  0.0900  20
     H15B     HAL2  0.0900  20
     CA16     CTL3 -0.2700  21
     H16A     HAL3  0.0900  21
     H16B     HAL3  0.0900  21
     H16C     HAL3  0.0900  21
      CB3     CTL2 -0.1800  22
      H3D     HAL2  0.0900  22
      H3E     HAL2  0.0900  22
      CB4     CTL2 -0.1800  23
      H4D     HAL2  0.0900  23
      H4E     HAL2  0.0900  23
      CB5     CTL2 -0.1800  24
      H5D     HAL2  0.0900  24
      H5E     HAL2  0.0900  24
      CB6     CTL2 -0.1800  25
      H6D     HAL2  0.0900  25
      H6E     HAL2  0.0900  25
      CB7     CTL2 -0.1800  26
      H7D     HAL2  0.0900  26
      H7E     HAL2  0.0900  26
      CB8     CTL2 -0.1800  27
      H8D     HAL2  0.0900  27
      H8E     HAL2  0.0900  27
      CB9     CEL1 -0.1500  28
      H9D     HEL1  0.1500  28
     CB10     CEL1 -0.1500  29
     H10D     HEL1  0.1500  29
     CB11     CTL2 -0.1800  30
     H11D     HAL2  0.0900  30
     H11E     HAL2  0.0900  30
     CB12     CTL2 -0.1800  31
     H12D     HAL2  0.0900  31
     H12E     HAL2  0.0900  31
     CB13     CTL2 -0.1800  32
     H13D     HAL2  0.0900  32
     H13E     HAL2  0.0900  32
     CB14     CTL2 -0.1800  33
     H14D     HAL2  0.0900  33
     H14E     HAL2  0.0900  33
     CB15     CTL2 -0.1800  34
     H15D     HAL2  0.0900  34
     H15E     HAL2  0.0900  34
     CB16     CTL3 -0.2700  35
     H16D     HAL3  0.0900  35
     H16E     HAL3  0.0900  35
     H16F     HAL3  0.0900  35
      CC3     CTL2 -0.1800  36
      H3R     HAL2  0.0900  36
      H3S     HAL2  0.0900  36
      CC4     CTL2 -0.1800  37
      H4R     HAL2  0.0900  37
      H4S     HAL2  0.0900  37
      CC5     CTL2 -0.1800  38
      H5R     HAL2  0.0900  38
      H5S     HAL2  0.0900  38
      CC6     CTL2 -0.1800  39
      H6R     HAL2  0.0900  39
      H6S     HAL2  0.0900  39
      CC7     CTL2 -0.1800  40
      H7R     HAL2  0.0900  40
      H7S     HAL2  0.0900  40
      CC8     CTL2 -0.1800  41
      H8R     HAL2  0.0900  41
      H8S     HAL2  0.0900  41
      CC9     CEL1 -0.1500  42
      H9R     HEL1  0.1500  42
     CC10     CEL1 -0.1500  43
     H10R     HEL1  0.1500  43
     CC11     CTL2 -0.1800  44
     H11R     HAL2  0.0900  44
     H11S     HAL2  0.0900  44
     CC12     CTL2 -0.1800  45
     H12R     HAL2  0.0900  45
     H12S     HAL2  0.0900  45
     CC13     CTL2 -0.1800  46
     H13R     HAL2  0.0900  46
     H13S     HAL2  0.0900  46
     CC14     CTL2 -0.1800  47
     H14R     HAL2  0.0900  47
     H14S     HAL2  0.0900  47
     CC15     CTL2 -0.1800  48
     H15R     HAL2  0.0900  48
     H15S     HAL2  0.0900  48
     CC16     CTL3 -0.2700  49
     H16R     HAL3  0.0900  49
     H16S     HAL3  0.0900  49
     H16T     HAL3  0.0900  49
      CD3     CTL2 -0.1800  50
      H3X     HAL2  0.0900  50
      H3Y     HAL2  0.0900  50
      CD4     CTL2 -0.1800  51
      H4X     HAL2  0.0900  51
      H4Y     HAL2  0.0900  51
      CD5     CTL2 -0.1800  52
      H5X     HAL2  0.0900  52
      H5Y     HAL2  0.0900  52
      CD6     CTL2 -0.1800  53
      H6X     HAL2  0.0900  53
      H6Y     HAL2  0.0900  53
      CD7     CTL2 -0.1800  54
      H7X     HAL2  0.0900  54
      H7Y     HAL2  0.0900  54
      CD8     CTL2 -0.1800  55
      H8X     HAL2  0.0900  55
      H8Y     HAL2  0.0900  55
      CD9     CEL1 -0.1500  56
      H9X     HEL1  0.1500  56
     CD10     CEL1 -0.1500  57
     H10X     HEL1  0.1500  57
     CD11     CTL2 -0.1800  58
     H11X     HAL2  0.0900  58
     H11Y     HAL2  0.0900  58
     CD12     CTL2 -0.1800  59
     H12X     HAL2  0.0900  59
     H12Y     HAL2  0.0900  59
     CD13     CTL2 -0.1800  60
     H13X     HAL2  0.0900  60
     H13Y     HAL2  0.0900  60
     CD14     CTL2 -0.1800  61
     H14X     HAL2  0.0900  61
     H14Y     HAL2  0.0900  61
     CD15     CTL2 -0.1800  62
     H15X     HAL2  0.0900  62
     H15Y     HAL2  0.0900  62
     CD16     CTL3 -0.2700  63
     H16X     HAL3  0.0900  63
     H16Y     HAL3  0.0900  63
     H16Z     HAL3  0.0900  63
  [ bonds ]
       C1    C2
       C1  HG11
       C1  HG12
       C2  OG12
       C2  HG22
     OG12  HO12
       C2    C3
       C3  HG31
       C3  HG32
       C1  OP11
       C3  OP31
       P1  OP11
       P1  OP12
       P1  OP13
       P1  OP14
       P3  OP31
       P3  OP32
       P3  OP33
       P3  OP34
     OP12   C11
      C11  H11J
      C11  H11K
      C11   C12
      C12  H12J
      C12   O12
      C12   C13
      C13  H13J
      C13  H13K
      C13   O13
     OP32   C31
      C31  H31J
      C31  H31K
      C31   C32
      C32  H32J
      C32   O32
      C32   C33
      C33  H33J
      C33  H33K
      C33   O33
      O12   CA1
      O13   CB1
      O32   CC1
      O33   CD1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9  CA10
     CA10  H10A
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  H16C
      CB1   OB1
      CB1   CB2
      CB2   H2D
      CB2   H2E
      CB2   CB3
      CB3   H3D
      CB3   H3E
      CB3   CB4
      CB4   H4D
      CB4   H4E
      CB4   CB5
      CB5   H5D
      CB5   H5E
      CB5   CB6
      CB6   H6D
      CB6   H6E
      CB6   CB7
      CB7   H7D
      CB7   H7E
      CB7   CB8
      CB8   H8D
      CB8   H8E
      CB8   CB9
      CB9   H9D
      CB9  CB10
     CB10  H10D
     CB10  CB11
     CB11  H11D
     CB11  H11E
     CB11  CB12
     CB12  H12D
     CB12  H12E
     CB12  CB13
     CB13  H13D
     CB13  H13E
     CB13  CB14
     CB14  H14D
     CB14  H14E
     CB14  CB15
     CB15  H15D
     CB15  H15E
     CB15  CB16
     CB16  H16D
     CB16  H16E
     CB16  H16F
      CC1   OC1
      CC1   CC2
      CC2   H2R
      CC2   H2S
      CC2   CC3
      CC3   H3R
      CC3   H3S
      CC3   CC4
      CC4   H4R
      CC4   H4S
      CC4   CC5
      CC5   H5R
      CC5   H5S
      CC5   CC6
      CC6   H6R
      CC6   H6S
      CC6   CC7
      CC7   H7R
      CC7   H7S
      CC7   CC8
      CC8   H8R
      CC8   H8S
      CC8   CC9
      CC9   H9R
      CC9  CC10
     CC10  H10R
     CC10  CC11
     CC11  H11R
     CC11  H11S
     CC11  CC12
     CC12  H12R
     CC12  H12S
     CC12  CC13
     CC13  H13R
     CC13  H13S
     CC13  CC14
     CC14  H14R
     CC14  H14S
     CC14  CC15
     CC15  H15R
     CC15  H15S
     CC15  CC16
     CC16  H16R
     CC16  H16S
     CC16  H16T
      CD1   OD1
      CD1   CD2
      CD2   H2X
      CD2   H2Y
      CD2   CD3
      CD3   H3X
      CD3   H3Y
      CD3   CD4
      CD4   H4X
      CD4   H4Y
      CD4   CD5
      CD5   H5X
      CD5   H5Y
      CD5   CD6
      CD6   H6X
      CD6   H6Y
      CD6   CD7
      CD7   H7X
      CD7   H7Y
      CD7   CD8
      CD8   H8X
      CD8   H8Y
      CD8   CD9
      CD9   H9X
      CD9  CD10
     CD10  H10X
     CD10  CD11
     CD11  H11X
     CD11  H11Y
     CD11  CD12
     CD12  H12X
     CD12  H12Y
     CD12  CD13
     CD13  H13X
     CD13  H13Y
     CD13  CD14
     CD14  H14X
     CD14  H14Y
     CD14  CD15
     CD15  H15X
     CD15  H15Y
     CD15  CD16
     CD16  H16X
     CD16  H16Y
     CD16  H16Z
  [ impropers ]
      CB1   O13   CB2   OB1
      CA1   O12   CA2   OA1
      CD1   O33   CD2   OD1
      CC1   O32   CC2   OC1

; residue topologies from file toppar_c36_jul22/stream/lipid/toppar_all36_lipid_cholesterol.str

[ CHL1 ]
; cholesterol v. 2(name to avoid conflict with choline)
  [ atoms ]
       C3     CRL1  0.1400   1
       H3     HGA1  0.0900   1
       O3      OHL -0.6600   1
      H3'      HOL  0.4300   1
       C4     CRL2 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5     CEL1  0.0000   3
       C6     CEL1 -0.1500   3
       H6     HEL1  0.1500   3
       C7     CRL2 -0.1800   4
      H7A     HGA2  0.0900   4
      H7B     HGA2  0.0900   4
       C8     CRL1 -0.0900   5
       H8     HGA1  0.0900   5
      C14     CRL1 -0.0900   6
      H14     HGA1  0.0900   6
      C15     CRL2 -0.1800   7
     H15A     HGA2  0.0900   7
     H15B     HGA2  0.0900   7
      C16     CRL2 -0.1800   8
     H16A     HGA2  0.0900   8
     H16B     HGA2  0.0900   8
      C17     CRL1 -0.0900   9
      H17     HGA1  0.0900   9
      C13     CRL1  0.0000  10
      C18     CTL3 -0.2700  11
     H18A     HAL3  0.0900  11
     H18B     HAL3  0.0900  11
     H18C     HAL3  0.0900  11
      C12     CRL2 -0.1800  12
     H12A     HGA2  0.0900  12
     H12B     HGA2  0.0900  12
      C11     CRL2 -0.1800  13
     H11A     HGA2  0.0900  13
     H11B     HGA2  0.0900  13
       C9     CRL1 -0.0900  14
       H9     HGA1  0.0900  14
      C10     CRL1  0.0000  15
      C19     CTL3 -0.2700  16
     H19A     HAL3  0.0900  16
     H19B     HAL3  0.0900  16
     H19C     HAL3  0.0900  16
       C1     CRL2 -0.1800  17
      H1A     HGA2  0.0900  17
      H1B     HGA2  0.0900  17
       C2     CRL2 -0.1800  18
      H2A     HGA2  0.0900  18
      H2B     HGA2  0.0900  18
      C20     CTL1 -0.0900  19
      H20     HAL1  0.0900  19
      C21     CTL3 -0.2700  20
     H21A     HAL3  0.0900  20
     H21B     HAL3  0.0900  20
     H21C     HAL3  0.0900  20
      C22     CTL2 -0.1800  21
     H22A     HAL2  0.0900  21
     H22B     HAL2  0.0900  21
      C23     CTL2 -0.1800  22
     H23A     HAL2  0.0900  22
     H23B     HAL2  0.0900  22
      C24     CTL2 -0.1800  23
     H24A     HAL2  0.0900  23
     H24B     HAL2  0.0900  23
      C25     CTL1 -0.0900  24
      H25     HAL1  0.0900  24
      C26     CTL3 -0.2700  25
     H26A     HAL3  0.0900  25
     H26B     HAL3  0.0900  25
     H26C     HAL3  0.0900  25
      C27     CTL3 -0.2700  26
     H27A     HAL3  0.0900  26
     H27B     HAL3  0.0900  26
     H27C     HAL3  0.0900  26
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C2
       C2   H2A
       C2   H2B
       C2    C1
       C1   H1A
       C1   H1B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   C10
      C10    C1
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
       C5    C6
       C6    H6
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24  H24A
      C24  H24B
      C24   C25
      C25   H25
      C25   C26
      C26  H26A
      C26  H26B
      C26  H26C
      C25   C27
      C27  H27A
      C27  H27B
      C27  H27C

[ CHM1 ]
; cholesterol analog with only rings 1 and 2
  [ atoms ]
       C1     CRL1  0.1400   1
       H1     HGA1  0.0900   1
       O1      OHL -0.6600   1
      HO1      HOL  0.4300   1
       C2     CRL2 -0.1800   1
       H2     HGA2  0.0900   1
      H2'     HGA2  0.0900   1
       C3     CEL1  0.0000   1
      C15     CRL1  0.0000   1
      C16     CRL2 -0.1800   1
      H16     HGA2  0.0900   1
     H16'     HGA2  0.0900   1
      C17     CRL2 -0.1800   1
      H17     HGA2  0.0900   1
     H17'     HGA2  0.0900   1
     CC15     CTL3 -0.2700   1
     H151     HAL3  0.0900   1
     H152     HAL3  0.0900   1
     H153     HAL3  0.0900   1
       C4     CEL1 -0.1500   1
       H4     HEL1  0.1500   1
       C5     CRL2 -0.1800   1
       H5     HGA2  0.0900   1
      H5'     HGA2  0.0900   1
       C6     CRL2 -0.1800   1
       H6     HGA2  0.0900   1
      H6'     HGA2  0.0900   1
      C14     CRL2 -0.1800   1
      H14     HGA2  0.0900   1
     H14'     HGA2  0.0900   1
  [ bonds ]
       C1    C2
       C2    C3
       C3   C15
      C15   C16
      C16   C17
      C17    C1
       C1    O1
       O1   HO1
       C1    H1
       C2    H2
       C2   H2'
      C15  CC15
     CC15  H151
     CC15  H152
     CC15  H153
      C16   H16
      C16  H16'
      C17   H17
      C17  H17'
       C3    C4
       C4    C5
       C5    C6
       C6   C14
      C14   C15
       C4    H4
       C5    H5
       C5   H5'
       C6    H6
       C6   H6'
      C14   H14
      C14  H14'

[ CHNS ]
; cholesterol with sidechain beyond c18(c20) omitted
  [ atoms ]
       C1     CRL1  0.1400   1
       H1     HGA1  0.0900   1
       O1      OHL -0.6600   1
      HO1      HOL  0.4300   1
       C2     CRL2 -0.1800   1
       H2     HGA2  0.0900   1
      H2'     HGA2  0.0900   1
       C3     CEL1  0.0000   1
       C4     CEL1 -0.1500   1
       H4     HEL1  0.1500   1
       C5     CRL2 -0.1800   1
       H5     HGA2  0.0900   1
      H5'     HGA2  0.0900   1
       C6     CRL1 -0.0900   1
       H6     HGA1  0.0900   1
       C7     CRL1 -0.0900   1
       H7     HGA1  0.0900   1
       C8     CRL2 -0.1800   1
       H8     HGA2  0.0900   1
      H8'     HGA2  0.0900   1
       C9     CRL2 -0.1800   1
       H9     HGA2  0.0900   1
      H9'     HGA2  0.0900   1
      C10     CRL1 -0.0900   1
      H10     HGA1  0.0900   1
      C11     CRL1  0.0000   2
     CC11     CTL3 -0.2700   2
     H111     HAL3  0.0900   2
     H112     HAL3  0.0900   2
     H113     HAL3  0.0900   2
      C12     CRL2 -0.1800   2
      H12     HGA2  0.0900   2
     H12'     HGA2  0.0900   2
      C13     CRL2 -0.1800   2
      H13     HGA2  0.0900   2
     H13'     HGA2  0.0900   2
      C14     CRL1 -0.0900   2
      H14     HGA1  0.0900   2
      C15     CRL1  0.0000   2
     CC15     CTL3 -0.2700   2
     H151     HAL3  0.0900   2
     H152     HAL3  0.0900   2
     H153     HAL3  0.0900   2
      C16     CRL2 -0.1800   2
      H16     HGA2  0.0900   2
     H16'     HGA2  0.0900   2
      C17     CRL2 -0.1800   2
      H17     HGA2  0.0900   2
     H17'     HGA2  0.0900   2
      C18     CTL3 -0.2700   2
     H181     HAL3  0.0900   2
     H182     HAL3  0.0900   2
     H183     HAL3  0.0900   2
  [ bonds ]
       C1    O1
       C1    H1
       C1    C2
       O1   HO1
       C2    C3
       C2    H2
       C2   H2'
       C3    C4
       C4    C5
       C4    H4
       C5    C6
       C5    H5
       C5   H5'
       C6    C7
       C6    H6
       C7    C8
       C7    H7
       C8    C9
       C8    H8
       C8   H8'
       C9   C10
       C9    H9
       C9   H9'
      C10   C18
      C10   C11
      C10   H10
      C11  CC11
      C11    C7
      C11   C12
     CC11  H111
     CC11  H112
     CC11  H113
      C12   C13
      C12   H12
      C12  H12'
      C13   C14
      C13   H13
      C13  H13'
      C14   C15
      C14    C6
      C14   H14
      C15   C16
      C15    C3
      C15  CC15
     CC15  H151
     CC15  H152
     CC15  H153
      C16   C17
      C16   H16
      C16  H16'
      C17    C1
      C17   H17
      C17  H17'
      C18  H181
      C18  H182
      C18  H183

[ CHSD ]
; Cholesteryl HemiSuccinate (deprotonated) Y01
  [ atoms ]
       C3     CRL1  0.1700   1
       H3     HGA1  0.0900   1
       O3      OSL -0.4900   1
      C4'       CL  0.9000   1
      O2'      OBL -0.6300   1
      C5'     CTL2 -0.2200   1
     H5A'     HAL2  0.0900   1
     H5B'     HAL2  0.0900   1
      O3'      OCL -0.7600   2
      O4'      OCL -0.7600   2
      C7'       CL  0.6200   2
      C6'     CTL2 -0.2800   2
     H6A'     HAL2  0.0900   2
     H6B'     HAL2  0.0900   2
       C4     CRL2 -0.1800   3
      H4A     HGA2  0.0900   3
      H4B     HGA2  0.0900   3
       C5     CEL1  0.0000   4
       C6     CEL1 -0.1500   4
       H6     HEL1  0.1500   4
       C7     CRL2 -0.1800   5
      H7A     HGA2  0.0900   5
      H7B     HGA2  0.0900   5
       C8     CRL1 -0.0900   6
       H8     HGA1  0.0900   6
      C14     CRL1 -0.0900   7
      H14     HGA1  0.0900   7
      C15     CRL2 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16     CRL2 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17     CRL1 -0.0900  10
      H17     HGA1  0.0900  10
      C13     CRL1  0.0000  11
      C18     CTL3 -0.2700  12
     H18A     HAL3  0.0900  12
     H18B     HAL3  0.0900  12
     H18C     HAL3  0.0900  12
      C12     CRL2 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11     CRL2 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9     CRL1 -0.0900  15
       H9     HGA1  0.0900  15
      C10     CRL1  0.0000  16
      C19     CTL3 -0.2700  17
     H19A     HAL3  0.0900  17
     H19B     HAL3  0.0900  17
     H19C     HAL3  0.0900  17
       C1     CRL2 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2     CRL2 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20     CTL1 -0.0900  20
      H20     HAL1  0.0900  20
      C21     CTL3 -0.2700  21
     H21A     HAL3  0.0900  21
     H21B     HAL3  0.0900  21
     H21C     HAL3  0.0900  21
      C22     CTL2 -0.1800  22
     H22A     HAL2  0.0900  22
     H22B     HAL2  0.0900  22
      C23     CTL2 -0.1800  23
     H23A     HAL2  0.0900  23
     H23B     HAL2  0.0900  23
      C24     CTL2 -0.1800  24
     H24A     HAL2  0.0900  24
     H24B     HAL2  0.0900  24
      C25     CTL1 -0.0900  25
      H25     HAL1  0.0900  25
      C26     CTL3 -0.2700  26
     H26A     HAL3  0.0900  26
     H26B     HAL3  0.0900  26
     H26C     HAL3  0.0900  26
      C27     CTL3 -0.2700  27
     H27A     HAL3  0.0900  27
     H27B     HAL3  0.0900  27
     H27C     HAL3  0.0900  27
  [ bonds ]
       C3    O3
       C3    H3
       O3   C4'
      C4'   O2'
      C4'   C5'
      C5'  H5A'
      C5'  H5B'
      C5'   C6'
      C6'  H6A'
      C6'  H6B'
      C6'   C7'
      C7'   O3'
      C7'   O4'
       C3    C2
       C2   H2A
       C2   H2B
       C2    C1
       C1   H1A
       C1   H1B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   C10
      C10    C1
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
       C5    C6
       C6    H6
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24  H24A
      C24  H24B
      C24   C25
      C25   H25
      C25   C26
      C26  H26A
      C26  H26B
      C26  H26C
      C25   C27
      C27  H27A
      C27  H27B
      C27  H27C

[ CHSP ]
; Cholesteryl HemiSuccinate (protonated) Y01
  [ atoms ]
       C3     CRL1  0.1700   1
       H3     HGA1  0.0900   1
       O3      OSL -0.4900   1
      C4'       CL  0.9000   1
      O2'      OBL -0.6300   1
      C5'     CTL2 -0.2200   1
     H5A'     HAL2  0.0900   1
     H5B'     HAL2  0.0900   1
     H31'      HOL  0.4400   2
      O3'      OHL -0.6100   2
      O4'      OBL -0.5500   2
      C7'       CL  0.7500   2
      C6'     CTL2 -0.2100   2
     H6A'     HAL2  0.0900   2
     H6B'     HAL2  0.0900   2
       C4     CRL2 -0.1800   3
      H4A     HGA2  0.0900   3
      H4B     HGA2  0.0900   3
       C5     CEL1  0.0000   4
       C6     CEL1 -0.1500   4
       H6     HEL1  0.1500   4
       C7     CRL2 -0.1800   5
      H7A     HGA2  0.0900   5
      H7B     HGA2  0.0900   5
       C8     CRL1 -0.0900   6
       H8     HGA1  0.0900   6
      C14     CRL1 -0.0900   7
      H14     HGA1  0.0900   7
      C15     CRL2 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16     CRL2 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17     CRL1 -0.0900  10
      H17     HGA1  0.0900  10
      C13     CRL1  0.0000  11
      C18     CTL3 -0.2700  12
     H18A     HAL3  0.0900  12
     H18B     HAL3  0.0900  12
     H18C     HAL3  0.0900  12
      C12     CRL2 -0.1800  13
     H12A     HGA2  0.0900  13
     H12B     HGA2  0.0900  13
      C11     CRL2 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9     CRL1 -0.0900  15
       H9     HGA1  0.0900  15
      C10     CRL1  0.0000  16
      C19     CTL3 -0.2700  17
     H19A     HAL3  0.0900  17
     H19B     HAL3  0.0900  17
     H19C     HAL3  0.0900  17
       C1     CRL2 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2     CRL2 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20     CTL1 -0.0900  20
      H20     HAL1  0.0900  20
      C21     CTL3 -0.2700  21
     H21A     HAL3  0.0900  21
     H21B     HAL3  0.0900  21
     H21C     HAL3  0.0900  21
      C22     CTL2 -0.1800  22
     H22A     HAL2  0.0900  22
     H22B     HAL2  0.0900  22
      C23     CTL2 -0.1800  23
     H23A     HAL2  0.0900  23
     H23B     HAL2  0.0900  23
      C24     CTL2 -0.1800  24
     H24A     HAL2  0.0900  24
     H24B     HAL2  0.0900  24
      C25     CTL1 -0.0900  25
      H25     HAL1  0.0900  25
      C26     CTL3 -0.2700  26
     H26A     HAL3  0.0900  26
     H26B     HAL3  0.0900  26
     H26C     HAL3  0.0900  26
      C27     CTL3 -0.2700  27
     H27A     HAL3  0.0900  27
     H27B     HAL3  0.0900  27
     H27C     HAL3  0.0900  27
  [ bonds ]
       C3    O3
       C3    H3
       O3   C4'
      C4'   O2'
      C4'   C5'
      C5'  H5A'
      C5'  H5B'
      C5'   C6'
      C6'  H6A'
      C6'  H6B'
      C6'   C7'
      C7'   O3'
      O3'  H31'
      C7'   O4'
       C3    C2
       C2   H2A
       C2   H2B
       C2    C1
       C1   H1A
       C1   H1B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   C10
      C10    C1
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
       C5    C6
       C6    H6
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24  H24A
      C24  H24B
      C24   C25
      C25   H25
      C25   C26
      C26  H26A
      C26  H26B
      C26  H26C
      C25   C27
      C27  H27A
      C27  H27B
      C27  H27C

[ ERG ]
; Ergosterol
  [ atoms ]
       C3     CRL1  0.1400   1
       O3      OHL -0.6600   1
      H3'      HOL  0.4300   1
       H3     HGA1  0.0900   1
       C4     CRL2 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5     CEL1  0.0000   3
       C6     CEL1 -0.1500   3
       H6     HEL1  0.1500   3
       C7     CEL1 -0.1500   4
       C8     CEL1  0.0000   4
       H7     HEL1  0.1500   4
      C14     CRL1 -0.0900   5
      H14     HGA1  0.0900   5
      C15     CRL2 -0.1800   6
     H15A     HGA2  0.0900   6
     H15B     HGA2  0.0900   6
      C16     CRL2 -0.1800   7
     H16A     HGA2  0.0900   7
     H16B     HGA2  0.0900   7
      C17     CRL1 -0.0900   8
      H17     HGA1  0.0900   8
      C13     CRL1  0.0000   9
      C18     CTL3 -0.2700  10
     H18A     HAL3  0.0900  10
     H18B     HAL3  0.0900  10
     H18C     HAL3  0.0900  10
      C12     CRL2 -0.1800  11
     H12A     HGA2  0.0900  11
     H12B     HGA2  0.0900  11
      C11     CRL2 -0.1800  12
     H11A     HGA2  0.0900  12
     H11B     HGA2  0.0900  12
       C9     CRL1 -0.0900  13
       H9     HGA1  0.0900  13
      C10     CRL1  0.0000  14
      C19     CTL3 -0.2700  15
     H19A     HAL3  0.0900  15
     H19B     HAL3  0.0900  15
     H19C     HAL3  0.0900  15
       C1     CRL2 -0.1800  16
      H1A     HGA2  0.0900  16
      H1B     HGA2  0.0900  16
       C2     CRL2 -0.1800  17
      H2A     HGA2  0.0900  17
      H2B     HGA2  0.0900  17
      C20     CTL1 -0.0900  18
      H20     HAL1  0.0900  18
      C21     CTL3 -0.2700  19
     H21A     HAL3  0.0900  19
     H21B     HAL3  0.0900  19
     H21C     HAL3  0.0900  19
      C22     CEL1 -0.1500  20
      C23     CEL1 -0.1500  20
      H22     HEL1  0.1500  20
      H23     HEL1  0.1500  20
      C24     CTL1 -0.0900  21
      H24     HAL1  0.0900  21
      C25     CTL1 -0.0900  22
      H25     HAL1  0.0900  22
      C26     CTL3 -0.2700  23
     H26A     HAL3  0.0900  23
     H26B     HAL3  0.0900  23
     H26C     HAL3  0.0900  23
      C27     CTL3 -0.2700  24
     H27A     HAL3  0.0900  24
     H27B     HAL3  0.0900  24
     H27C     HAL3  0.0900  24
      C28     CTL3 -0.2700  25
     H28A     HAL3  0.0900  25
     H28B     HAL3  0.0900  25
     H28C     HAL3  0.0900  25
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C2
       C2   H2A
       C2   H2B
       C2    C1
       C1   H1A
       C1   H1B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   C10
      C10    C1
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
       C5    C6
       C6    H6
       C6    C7
       C7    H7
       C7    C8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22   H22
      C22   C23
      C23   H23
      C23   C24
      C24   H24
      C24   C28
      C24   C25
      C25   H25
      C25   C26
      C26  H26A
      C26  H26B
      C26  H26C
      C25   C27
      C27  H27A
      C27  H27B
      C27  H27C
      C28  H28A
      C28  H28B
      C28  H28C

[ SITO ]
; beta-Sitosterol
  [ atoms ]
       C3     CRL1  0.1400   1
       H3     HGA1  0.0900   1
       O3      OHL -0.6600   1
      H3'      HOL  0.4300   1
       C4     CRL2 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5     CEL1  0.0000   3
       C6     CEL1 -0.1500   3
       H6     HEL1  0.1500   3
       C7     CRL2 -0.1800   4
      H7A     HGA2  0.0900   4
      H7B     HGA2  0.0900   4
       C8     CRL1 -0.0900   5
       H8     HGA1  0.0900   5
      C14     CRL1 -0.0900   6
      H14     HGA1  0.0900   6
      C15     CRL2 -0.1800   7
     H15A     HGA2  0.0900   7
     H15B     HGA2  0.0900   7
      C16     CRL2 -0.1800   8
     H16A     HGA2  0.0900   8
     H16B     HGA2  0.0900   8
      C17     CRL1 -0.0900   9
      H17     HGA1  0.0900   9
      C13     CRL1  0.0000  10
      C18     CTL3 -0.2700  11
     H18A     HAL3  0.0900  11
     H18B     HAL3  0.0900  11
     H18C     HAL3  0.0900  11
      C12     CRL2 -0.1800  12
     H12A     HGA2  0.0900  12
     H12B     HGA2  0.0900  12
      C11     CRL2 -0.1800  13
     H11A     HGA2  0.0900  13
     H11B     HGA2  0.0900  13
       C9     CRL1 -0.0900  14
       H9     HGA1  0.0900  14
      C10     CRL1  0.0000  15
      C19     CTL3 -0.2700  16
     H19A     HAL3  0.0900  16
     H19B     HAL3  0.0900  16
     H19C     HAL3  0.0900  16
       C1     CRL2 -0.1800  17
      H1A     HGA2  0.0900  17
      H1B     HGA2  0.0900  17
       C2     CRL2 -0.1800  18
      H2A     HGA2  0.0900  18
      H2B     HGA2  0.0900  18
      C20     CTL1 -0.0900  19
      H20     HAL1  0.0900  19
      C21     CTL3 -0.2700  20
     H21A     HAL3  0.0900  20
     H21B     HAL3  0.0900  20
     H21C     HAL3  0.0900  20
      C22     CTL2 -0.1800  21
     H22A     HAL2  0.0900  21
     H22B     HAL2  0.0900  21
      C23     CTL2 -0.1800  22
     H23A     HAL2  0.0900  22
     H23B     HAL2  0.0900  22
      C24     CTL1 -0.0900  23
      H24     HAL1  0.0900  23
      C25     CTL1 -0.0900  24
      H25     HAL1  0.0900  24
      C26     CTL3 -0.2700  25
     H26A     HAL3  0.0900  25
     H26B     HAL3  0.0900  25
     H26C     HAL3  0.0900  25
      C27     CTL3 -0.2700  26
     H27A     HAL3  0.0900  26
     H27B     HAL3  0.0900  26
     H27C     HAL3  0.0900  26
      C28     CTL2 -0.1800  27
     H28A     HAL2  0.0900  27
     H28B     HAL2  0.0900  27
      C29     CTL3 -0.2700  28
     H29A     HAL3  0.0900  28
     H29B     HAL3  0.0900  28
     H29C     HAL3  0.0900  28
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C2
       C2   H2A
       C2   H2B
       C2    C1
       C1   H1A
       C1   H1B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   C10
      C10    C1
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
       C5    C6
       C6    H6
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24   H24
      C24   C28
      C24   C25
      C25   H25
      C25   C26
      C26  H26A
      C26  H26B
      C26  H26C
      C25   C27
      C27  H27A
      C27  H27B
      C27  H27C
      C28  H28A
      C28  H28B
      C28   C29
      C29  H29A
      C29  H29B
      C29  H29C

[ STIG ]
; Stigmasterol
  [ atoms ]
       C3     CRL1  0.1400   1
       H3     HGA1  0.0900   1
       O3      OHL -0.6600   1
      H3'      HOL  0.4300   1
       C4     CRL2 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5     CEL1  0.0000   3
       C6     CEL1 -0.1500   3
       H6     HEL1  0.1500   3
       C7     CRL2 -0.1800   4
      H7A     HGA2  0.0900   4
      H7B     HGA2  0.0900   4
       C8     CRL1 -0.0900   5
       H8     HGA1  0.0900   5
      C14     CRL1 -0.0900   6
      H14     HGA1  0.0900   6
      C15     CRL2 -0.1800   7
     H15A     HGA2  0.0900   7
     H15B     HGA2  0.0900   7
      C16     CRL2 -0.1800   8
     H16A     HGA2  0.0900   8
     H16B     HGA2  0.0900   8
      C17     CRL1 -0.0900   9
      H17     HGA1  0.0900   9
      C13     CRL1  0.0000  10
      C18     CTL3 -0.2700  11
     H18A     HAL3  0.0900  11
     H18B     HAL3  0.0900  11
     H18C     HAL3  0.0900  11
      C12     CRL2 -0.1800  12
     H12A     HGA2  0.0900  12
     H12B     HGA2  0.0900  12
      C11     CRL2 -0.1800  13
     H11A     HGA2  0.0900  13
     H11B     HGA2  0.0900  13
       C9     CRL1 -0.0900  14
       H9     HGA1  0.0900  14
      C10     CRL1  0.0000  15
      C19     CTL3 -0.2700  16
     H19A     HAL3  0.0900  16
     H19B     HAL3  0.0900  16
     H19C     HAL3  0.0900  16
       C1     CRL2 -0.1800  17
      H1A     HGA2  0.0900  17
      H1B     HGA2  0.0900  17
       C2     CRL2 -0.1800  18
      H2A     HGA2  0.0900  18
      H2B     HGA2  0.0900  18
      C20     CTL1 -0.0900  19
      H20     HAL1  0.0900  19
      C21     CTL3 -0.2700  20
     H21A     HAL3  0.0900  20
     H21B     HAL3  0.0900  20
     H21C     HAL3  0.0900  20
      C22     CEL1 -0.1500  21
      C23     CEL1 -0.1500  21
      H22     HEL1  0.1500  21
      H23     HEL1  0.1500  21
      C24     CTL1 -0.0900  22
      H24     HAL1  0.0900  22
      C25     CTL1 -0.0900  23
      H25     HAL1  0.0900  23
      C26     CTL3 -0.2700  24
     H26A     HAL3  0.0900  24
     H26B     HAL3  0.0900  24
     H26C     HAL3  0.0900  24
      C27     CTL3 -0.2700  25
     H27A     HAL3  0.0900  25
     H27B     HAL3  0.0900  25
     H27C     HAL3  0.0900  25
      C28     CTL2 -0.1800  26
     H28A     HAL2  0.0900  26
     H28B     HAL2  0.0900  26
      C29     CTL3 -0.2700  27
     H29A     HAL3  0.0900  27
     H29B     HAL3  0.0900  27
     H29C     HAL3  0.0900  27
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C2
       C2   H2A
       C2   H2B
       C2    C1
       C1   H1A
       C1   H1B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   C10
      C10    C1
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
       C5    C6
       C6    H6
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22   H22
      C22   C23
      C23   H23
      C23   C24
      C24   H24
      C24   C28
      C24   C25
      C25   H25
      C25   C26
      C26  H26A
      C26  H26B
      C26  H26C
      C25   C27
      C27  H27A
      C27  H27B
      C27  H27C
      C28  H28A
      C28  H28B
      C28   C29
      C29  H29A
      C29  H29B
      C29  H29C

; residue topologies from file toppar_c36_jul22/stream/lipid/toppar_all36_lipid_detergent.str

[ ADR ]
; Adrenic acid (22:4, d7,10,13,16), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ ADRP ]
; Adrenic acid (22:4, d7,10,13,16), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ ALIN ]
; Alpha-Linolenic acid (18:3, d9,12,15), unprotonated (LNL in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1500  14
     H15R     HAL2  0.1500  14
      C16     CTL2 -0.1500  15
     H16R     HAL2  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ ALINP ]
; Alpha-Linolenic acid (18:3, d9,12,15), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1500  14
     H15R     HAL2  0.1500  14
      C16     CTL2 -0.1500  15
     H16R     HAL2  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ ARA ]
; Arachidic acid (20:0), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ ARAN ]
; Arachidonic acid (20:4, d5,8,11,14), unprotonated (ACD in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CEL1 -0.1500   4
      H5R     HEL1  0.1500   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5    C6
       C6   H6R
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ ARANP ]
; Arachidonic acid (20:4, d5,8,11,14), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CEL1 -0.1500   4
      H5R     HEL1  0.1500   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.2700  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.1800  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5    C6
       C6   H6R
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ ARAP ]
; Arachidic acid (20:0), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ BEH ]
; Behenic acid (22:0), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ BEHP ]
; Behenic acid (22:0), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ C6DHPC ]
; 1,2-dihexanoyl-sn-glycero-3-phosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL3 -0.2700   8
      H6R     HAL3  0.0900   8
      H6S     HAL3  0.0900   8
      H6T     HAL3  0.0900   8
      C33     CTL2 -0.1800   9
      H3X     HAL2  0.0900   9
      H3Y     HAL2  0.0900   9
      C34     CTL2 -0.1800  10
      H4X     HAL2  0.0900  10
      H4Y     HAL2  0.0900  10
      C35     CTL2 -0.1800  11
      H5X     HAL2  0.0900  11
      H5Y     HAL2  0.0900  11
      C36     CTL3 -0.2700  12
      H6X     HAL3  0.0900  12
      H6Y     HAL3  0.0900  12
      H6Z     HAL3  0.0900  12
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   H6T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   H6Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ C7DHPC ]
; 1,2-diheptanoyl-sn-glycero-3-phosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL3 -0.2700   9
      H7R     HAL3  0.0900   9
      H7S     HAL3  0.0900   9
      H7T     HAL3  0.0900   9
      C33     CTL2 -0.1800  10
      H3X     HAL2  0.0900  10
      H3Y     HAL2  0.0900  10
      C34     CTL2 -0.1800  11
      H4X     HAL2  0.0900  11
      H4Y     HAL2  0.0900  11
      C35     CTL2 -0.1800  12
      H5X     HAL2  0.0900  12
      H5Y     HAL2  0.0900  12
      C36     CTL2 -0.1800  13
      H6X     HAL2  0.0900  13
      H6Y     HAL2  0.0900  13
      C37     CTL3 -0.2700  14
      H7X     HAL3  0.0900  14
      H7Y     HAL3  0.0900  14
      H7Z     HAL3  0.0900  14
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   H7T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   H7Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ CHAPS ]
; 3-((3-cholamidopropyl)dimethylammonio)-1-propanesulfonate
  [ atoms ]
       C3     CRL1  0.1400   1
       H3     HGA1  0.0900   1
       O3      OHL -0.6600   1
      H3'      HOL  0.4300   1
       C4     CRL2 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5     CRL1 -0.0900   3
       H5     HGA1  0.0900   3
       C6     CRL2 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7     CRL1  0.1400   5
       H7     HGA1  0.0900   5
       O7      OHL -0.6600   5
      H7'      HOL  0.4300   5
       C8     CRL1 -0.0900   6
       H8     HGA1  0.0900   6
      C14     CRL1 -0.0900   7
      H14     HGA1  0.0900   7
      C15     CRL2 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16     CRL2 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17     CRL1 -0.0900  10
      H17     HGA1  0.0900  10
      C13     CRL1  0.0000  11
      C18     CTL3 -0.2700  12
     H18A     HAL3  0.0900  12
     H18B     HAL3  0.0900  12
     H18C     HAL3  0.0900  12
      C12     CRL1  0.1400  13
      H12     HGA1  0.0900  13
      O12      OHL -0.6600  13
     H12'      HOL  0.4300  13
      C11     CRL2 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9     CRL1 -0.0900  15
       H9     HGA1  0.0900  15
      C10     CRL1  0.0000  16
      C19     CTL3 -0.2700  17
     H19A     HAL3  0.0900  17
     H19B     HAL3  0.0900  17
     H19C     HAL3  0.0900  17
       C1     CRL2 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2     CRL2 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20     CTL1 -0.0900  20
      H20     HAL1  0.0900  20
      C21     CTL3 -0.2700  21
     H21A     HAL3  0.0900  21
     H21B     HAL3  0.0900  21
     H21C     HAL3  0.0900  21
      C22     CTL2 -0.1800  22
     H22A     HAL2  0.0900  22
     H22B     HAL2  0.0900  22
       CF        C  0.5500  23
       OF        O -0.6000  23
      C23     CTL2 -0.0700  23
     H23A     HAL2  0.0600  23
     H23B     HAL2  0.0600  23
       NF      NHL -0.7000  24
      HNF        H  0.3500  24
      C24     CTL2  0.1700  24
     H24A     HAL2  0.0900  24
     H24B     HAL2  0.0900  24
      C25     CTL2 -0.1800  25
     H25A     HAL2  0.0900  25
     H25B     HAL2  0.0900  25
        N      NTL -0.6000  26
      C26     CTL2 -0.1000  26
      C27     CTL5 -0.3500  26
      C28     CTL5 -0.3500  26
      C29     CTL2 -0.1000  26
     H26A       HL  0.2500  26
     H26B       HL  0.2500  26
     H27A       HL  0.2500  26
     H27B       HL  0.2500  26
     H27C       HL  0.2500  26
     H28A       HL  0.2500  26
     H28B       HL  0.2500  26
     H28C       HL  0.2500  26
     H29A       HL  0.2500  26
     H29B       HL  0.2500  26
      C30     CTL2 -0.1800  27
     H30A     HAL2  0.0900  27
     H30B     HAL2  0.0900  27
        S       SL  0.7300  28
      OS1      OSL -0.5500  28
      OS2      OSL -0.5500  28
      OS3      OSL -0.5500  28
      C31     CTL2 -0.2600  28
     H31A     HAL2  0.0900  28
     H31B     HAL2  0.0900  28
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C2
       C2   H2A
       C2   H2B
       C2    C1
       C1   H1A
       C1   H1B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   C10
      C10    C1
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
       C5    C6
       C5    H5
       C6   H6A
       C6   H6B
       C6    C7
       C7    O7
       C7    H7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C12
      C12   O12
      C12   H12
      O12  H12'
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CF
       CF    OF
      C24    NF
       NF   HNF
       NF    CF
      C24   C25
      C24  H24A
      C24  H24B
      C25  H25A
      C25  H25B
      C25   C26
      C26  H26A
      C26  H26B
      C26     N
        N   C27
        N   C28
        N   C29
      C27  H27A
      C27  H27B
      C27  H27C
      C28  H28A
      C28  H28B
      C28  H28C
      C29  H29A
      C29  H29B
      C29   C30
      C30  H30A
      C30  H30B
      C30   C31
      C31  H31A
      C31  H31B
      C31     S
        S   OS1
        S   OS2
        S   OS3

[ CHAPSO ]
; 3-[(3-Cholamidopropyl)dimethylammonio]-2-Hydroxy-1-Propanesulfonate
  [ atoms ]
       C3     CRL1  0.1400   1
       H3     HGA1  0.0900   1
       O3      OHL -0.6600   1
      H3'      HOL  0.4300   1
       C4     CRL2 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5     CRL1 -0.0900   3
       H5     HGA1  0.0900   3
       C6     CRL2 -0.1800   4
      H6A     HGA2  0.0900   4
      H6B     HGA2  0.0900   4
       C7     CRL1  0.1400   5
       H7     HGA1  0.0900   5
       O7      OHL -0.6600   5
      H7'      HOL  0.4300   5
       C8     CRL1 -0.0900   6
       H8     HGA1  0.0900   6
      C14     CRL1 -0.0900   7
      H14     HGA1  0.0900   7
      C15     CRL2 -0.1800   8
     H15A     HGA2  0.0900   8
     H15B     HGA2  0.0900   8
      C16     CRL2 -0.1800   9
     H16A     HGA2  0.0900   9
     H16B     HGA2  0.0900   9
      C17     CRL1 -0.0900  10
      H17     HGA1  0.0900  10
      C13     CRL1  0.0000  11
      C18     CTL3 -0.2700  12
     H18A     HAL3  0.0900  12
     H18B     HAL3  0.0900  12
     H18C     HAL3  0.0900  12
      C12     CRL1  0.1400  13
      H12     HGA1  0.0900  13
      O12      OHL -0.6600  13
     H12'      HOL  0.4300  13
      C11     CRL2 -0.1800  14
     H11A     HGA2  0.0900  14
     H11B     HGA2  0.0900  14
       C9     CRL1 -0.0900  15
       H9     HGA1  0.0900  15
      C10     CRL1  0.0000  16
      C19     CTL3 -0.2700  17
     H19A     HAL3  0.0900  17
     H19B     HAL3  0.0900  17
     H19C     HAL3  0.0900  17
       C1     CRL2 -0.1800  18
      H1A     HGA2  0.0900  18
      H1B     HGA2  0.0900  18
       C2     CRL2 -0.1800  19
      H2A     HGA2  0.0900  19
      H2B     HGA2  0.0900  19
      C20     CTL1 -0.0900  20
      H20     HAL1  0.0900  20
      C21     CTL3 -0.2700  21
     H21A     HAL3  0.0900  21
     H21B     HAL3  0.0900  21
     H21C     HAL3  0.0900  21
      C22     CTL2 -0.1800  22
     H22A     HAL2  0.0900  22
     H22B     HAL2  0.0900  22
       CF        C  0.5500  23
       OF        O -0.6000  23
      C23     CTL2 -0.0700  23
     H23A     HAL2  0.0600  23
     H23B     HAL2  0.0600  23
       NF      NHL -0.7000  24
      HNF        H  0.3500  24
      C24     CTL2  0.1700  24
     H24A     HAL2  0.0900  24
     H24B     HAL2  0.0900  24
      C25     CTL2 -0.1800  25
     H25A     HAL2  0.0900  25
     H25B     HAL2  0.0900  25
        N      NTL -0.6000  26
      C26     CTL2 -0.1000  26
      C27     CTL5 -0.3500  26
      C28     CTL5 -0.3500  26
      C29     CTL2 -0.1000  26
     H26A       HL  0.2500  26
     H26B       HL  0.2500  26
     H27A       HL  0.2500  26
     H27B       HL  0.2500  26
     H27C       HL  0.2500  26
     H28A       HL  0.2500  26
     H28B       HL  0.2500  26
     H28C       HL  0.2500  26
     H29A       HL  0.2500  26
     H29B       HL  0.2500  26
      C30     CTL1  0.1400  27
     H30A     HAL1  0.0900  27
      O30      OHL -0.6600  27
     HO30      HOL  0.4300  27
        S       SL  0.7300  28
      OS1      OSL -0.5500  28
      OS2      OSL -0.5500  28
      OS3      OSL -0.5500  28
      C31     CTL2 -0.2600  28
     H31A     HAL2  0.0900  28
     H31B     HAL2  0.0900  28
  [ bonds ]
       C3    O3
       C3    H3
       O3   H3'
       C3    C2
       C2   H2A
       C2   H2B
       C2    C1
       C1   H1A
       C1   H1B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   C10
      C10    C1
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
       C5    C6
       C5    H5
       C6   H6A
       C6   H6B
       C6    C7
       C7    O7
       C7    H7
       O7   H7'
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C12
      C12   O12
      C12   H12
      O12  H12'
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23    CF
       CF    OF
      C24    NF
       NF   HNF
       NF    CF
      C24   C25
      C24  H24A
      C24  H24B
      C25  H25A
      C25  H25B
      C25   C26
      C26  H26A
      C26  H26B
      C26     N
        N   C27
        N   C28
        N   C29
      C27  H27A
      C27  H27B
      C27  H27C
      C28  H28A
      C28  H28B
      C28  H28C
      C29  H29A
      C29  H29B
      C29   C30
      C30  H30A
      C30   O30
      O30  HO30
      C30   C31
      C31  H31A
      C31  H31B
      C31     S
        S   OS1
        S   OS2
        S   OS3

[ CYFOS3 ]
; 3-Cyclohexyl-1-Propylphosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C1A   CC311C -0.0900   5
      H1A     HCA1  0.0900   5
      C2A   CC321C -0.1800   6
      H2A     HCA2  0.0900   6
      H2B     HCA2  0.0900   6
      C3A   CC321C -0.1800   7
      H3A     HCA2  0.0900   7
      H3B     HCA2  0.0900   7
      C4A   CC321C -0.1800   8
      H4A     HCA2  0.0900   8
      H4B     HCA2  0.0900   8
      C5A   CC321C -0.1800   9
      H5A     HCA2  0.0900   9
      H5B     HCA2  0.0900   9
      C6A   CC321C -0.1800  10
      H6A     HCA2  0.0900  10
      H6B     HCA2  0.0900  10
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C1A
      C1A   H1A
      C1A   C2A
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ CYFOS4 ]
; 3-Cyclohexyl-1-Butylphosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C1A   CC311C -0.0900   6
      H1A     HCA1  0.0900   6
      C2A   CC321C -0.1800   7
      H2A     HCA2  0.0900   7
      H2B     HCA2  0.0900   7
      C3A   CC321C -0.1800   8
      H3A     HCA2  0.0900   8
      H3B     HCA2  0.0900   8
      C4A   CC321C -0.1800   9
      H4A     HCA2  0.0900   9
      H4B     HCA2  0.0900   9
      C5A   CC321C -0.1800  10
      H5A     HCA2  0.0900  10
      H5B     HCA2  0.0900  10
      C6A   CC321C -0.1800  11
      H6A     HCA2  0.0900  11
      H6B     HCA2  0.0900  11
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C1A
      C1A   H1A
      C1A   C2A
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ CYFOS5 ]
; 3-Cyclohexyl-1-Pentylphosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C1A   CC311C -0.0900   7
      H1A     HCA1  0.0900   7
      C2A   CC321C -0.1800   8
      H2A     HCA2  0.0900   8
      H2B     HCA2  0.0900   8
      C3A   CC321C -0.1800   9
      H3A     HCA2  0.0900   9
      H3B     HCA2  0.0900   9
      C4A   CC321C -0.1800  10
      H4A     HCA2  0.0900  10
      H4B     HCA2  0.0900  10
      C5A   CC321C -0.1800  11
      H5A     HCA2  0.0900  11
      H5B     HCA2  0.0900  11
      C6A   CC321C -0.1800  12
      H6A     HCA2  0.0900  12
      H6B     HCA2  0.0900  12
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C1A
      C1A   H1A
      C1A   C2A
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ CYFOS6 ]
; 3-Cyclohexyl-1-Hexylphosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C1A   CC311C -0.0900   8
      H1A     HCA1  0.0900   8
      C2A   CC321C -0.1800   9
      H2A     HCA2  0.0900   9
      H2B     HCA2  0.0900   9
      C3A   CC321C -0.1800  10
      H3A     HCA2  0.0900  10
      H3B     HCA2  0.0900  10
      C4A   CC321C -0.1800  11
      H4A     HCA2  0.0900  11
      H4B     HCA2  0.0900  11
      C5A   CC321C -0.1800  12
      H5A     HCA2  0.0900  12
      H5B     HCA2  0.0900  12
      C6A   CC321C -0.1800  13
      H6A     HCA2  0.0900  13
      H6B     HCA2  0.0900  13
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C1A
      C1A   H1A
      C1A   C2A
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ CYFOS7 ]
; 3-Cyclohexyl-1-Heptylphosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C37     CTL2 -0.1800   8
      H7X     HAL2  0.0900   8
      H7Y     HAL2  0.0900   8
      C1A   CC311C -0.0900   9
      H1A     HCA1  0.0900   9
      C2A   CC321C -0.1800  10
      H2A     HCA2  0.0900  10
      H2B     HCA2  0.0900  10
      C3A   CC321C -0.1800  11
      H3A     HCA2  0.0900  11
      H3B     HCA2  0.0900  11
      C4A   CC321C -0.1800  12
      H4A     HCA2  0.0900  12
      H4B     HCA2  0.0900  12
      C5A   CC321C -0.1800  13
      H5A     HCA2  0.0900  13
      H5B     HCA2  0.0900  13
      C6A   CC321C -0.1800  14
      H6A     HCA2  0.0900  14
      H6B     HCA2  0.0900  14
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C1A
      C1A   H1A
      C1A   C2A
      C2A   H2A
      C2A   H2B
      C2A   C3A
      C3A   H3A
      C3A   H3B
      C3A   C4A
      C4A   H4A
      C4A   H4B
      C4A   C5A
      C5A   H5A
      C5A   H5B
      C5A   C6A
      C6A   H6A
      C6A   H6B
      C6A   C1A

[ DDA ]
; Docosadienoic acid (22:2, d13,16), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16   C17
      C16  H16R
      C17  H17R
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ DDAO ]
; n-Decyl-N,N-dimethylamine-N-oxide
  [ atoms ]
        N      NTL -0.8300   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
       O1      O2L -0.3700   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H31     HAL2  0.0900   3
      H32     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H41     HAL2  0.0900   4
      H42     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H51     HAL2  0.0900   5
      H52     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H61     HAL2  0.0900   6
      H62     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H71     HAL2  0.0900   7
      H72     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H81     HAL2  0.0900   8
      H82     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H91     HAL2  0.0900   9
      H92     HAL2  0.0900   9
      C10     CTL3 -0.2700  10
     H101     HAL3  0.0900  10
     H102     HAL3  0.0900  10
     H103     HAL3  0.0900  10
  [ bonds ]
        N   C13
        N   C14
        N    O1
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
        N    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6    C7
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   C10
      C10  H101
      C10  H102
      C10  H103

[ DDAOP ]
; n-Decyl-N,N-dimethylamine-N-oxide protonated
  [ atoms ]
        N      NTL -0.5300   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
       O1      OHL -0.1700   1
      HO1      HOL  0.5000   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H31     HAL2  0.0900   3
      H32     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H41     HAL2  0.0900   4
      H42     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H51     HAL2  0.0900   5
      H52     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H61     HAL2  0.0900   6
      H62     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H71     HAL2  0.0900   7
      H72     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H81     HAL2  0.0900   8
      H82     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H91     HAL2  0.0900   9
      H92     HAL2  0.0900   9
      C10     CTL3 -0.2700  10
     H101     HAL3  0.0900  10
     H102     HAL3  0.0900  10
     H103     HAL3  0.0900  10
  [ bonds ]
        N   C13
        N   C14
        N    O1
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
        N    C1
       O1   HO1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6    C7
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   C10
      C10  H101
      C10  H102
      C10  H103

[ DDAP ]
; Docosadienoic acid (22:2, d13,16), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16   C17
      C16  H16R
      C17  H17R
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ DDMG ]
; n-Decyl-N,N-Dimethylglycine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL2 -0.1000   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
       CT       CC  0.3400   1
      OT1       OC -0.6700   1
      OT2       OC -0.6700   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H31     HAL2  0.0900   3
      H32     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H41     HAL2  0.0900   4
      H42     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H51     HAL2  0.0900   5
      H52     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H61     HAL2  0.0900   6
      H62     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H71     HAL2  0.0900   7
      H72     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H81     HAL2  0.0900   8
      H82     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H91     HAL2  0.0900   9
      H92     HAL2  0.0900   9
      C10     CTL3 -0.2700  10
     H101     HAL3  0.0900  10
     H102     HAL3  0.0900  10
     H103     HAL3  0.0900  10
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15    CT
       CT   OT2
       CT   OT1
        N    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6    C7
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   C10
      C10  H101
      C10  H102
      C10  H103

[ DGLA ]
; Dihomo-gamma-linolenic acid (20:3, d8,11,14), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8    C9
       C8   H8R
       C9   H9R
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14   C15
      C14  H14R
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ DGLAP ]
; Dihomo-gamma-linolenic acid (20:3, d8,11,14), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8    C9
       C8   H8R
       C9   H9R
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14   C15
      C14  H14R
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ DHA ]
; Docosahexaenoic acid (22:6, d4,7,10,13,16,19), unprotonated (4R8 in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CEL1 -0.1500   3
      H4R     HEL1  0.1500   3
       C5     CEL1 -0.1500   4
      H5R     HEL1  0.1500   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CEL1 -0.1500  19
     H20R     HEL1  0.1500  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4    C5
       C5   H5R
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19   C20
      C20  H20R
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ DHAP ]
; Docosahexaenoic acid (22:6, d4,7,10,13,16,19), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CEL1 -0.1500   3
      H4R     HEL1  0.1500   3
       C5     CEL1 -0.1500   4
      H5R     HEL1  0.1500   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CEL1 -0.1500  19
     H20R     HEL1  0.1500  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4    C5
       C5   H5R
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19   C20
      C20  H20R
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ DHPC ]
; 1,2-diheptanoyl-sn-glycero-3-phosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL3 -0.2700   9
      H7R     HAL3  0.0900   9
      H7S     HAL3  0.0900   9
      H7T     HAL3  0.0900   9
      C33     CTL2 -0.1800  10
      H3X     HAL2  0.0900  10
      H3Y     HAL2  0.0900  10
      C34     CTL2 -0.1800  11
      H4X     HAL2  0.0900  11
      H4Y     HAL2  0.0900  11
      C35     CTL2 -0.1800  12
      H5X     HAL2  0.0900  12
      H5Y     HAL2  0.0900  12
      C36     CTL2 -0.1800  13
      H6X     HAL2  0.0900  13
      H6Y     HAL2  0.0900  13
      C37     CTL3 -0.2700  14
      H7X     HAL3  0.0900  14
      H7Y     HAL3  0.0900  14
      H7Z     HAL3  0.0900  14
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   H7T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   H7Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DOMG ]
; n-Dodecyl-N,N-Dimethylglycine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL2 -0.1000   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
       CT       CC  0.3400   1
      OT1       OC -0.6700   1
      OT2       OC -0.6700   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H31     HAL2  0.0900   3
      H32     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H41     HAL2  0.0900   4
      H42     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H51     HAL2  0.0900   5
      H52     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H61     HAL2  0.0900   6
      H62     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H71     HAL2  0.0900   7
      H72     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H81     HAL2  0.0900   8
      H82     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H91     HAL2  0.0900   9
      H92     HAL2  0.0900   9
      C10     CTL2 -0.1800  10
     H101     HAL2  0.0900  10
     H102     HAL2  0.0900  10
      C11     CTL2 -0.1800  11
     H111     HAL2  0.0900  11
     H112     HAL2  0.0900  11
      C12     CTL3 -0.2700  12
     H121     HAL3  0.0900  12
     H122     HAL3  0.0900  12
     H123     HAL3  0.0900  12
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15    CT
       CT   OT2
       CT   OT1
        N    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6    C7
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   C10
      C10  H101
      C10  H102
      C10   C11
      C11  H111
      C11  H112
      C11   C12
      C12  H121
      C12  H122
      C12  H123

[ DPA ]
; Docosahexaenoic acid (22:5, d7,10,13,16,19), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CEL1 -0.1500  19
     H20R     HEL1  0.1500  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19   C20
      C20  H20R
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ DPAP ]
; Docosahexaenoic acid (22:5, d7,10,13,16,19), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CEL1 -0.1500  19
     H20R     HEL1  0.1500  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19   C20
      C20  H20R
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ DPC ]
; N-dodecylphosphocholine, DPC
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C37     CTL2 -0.1800   8
      H7X     HAL2  0.0900   8
      H7Y     HAL2  0.0900   8
      C38     CTL2 -0.1800   9
      H8X     HAL2  0.0900   9
      H8Y     HAL2  0.0900   9
      C39     CTL2 -0.1800  10
      H9X     HAL2  0.0900  10
      H9Y     HAL2  0.0900  10
     C310     CTL2 -0.1800  11
     H10X     HAL2  0.0900  11
     H10Y     HAL2  0.0900  11
     C311     CTL2 -0.1800  12
     H11X     HAL2  0.0900  12
     H11Y     HAL2  0.0900  12
     C312     CTL3 -0.2700  13
     H12X     HAL3  0.0900  13
     H12Y     HAL3  0.0900  13
     H12Z     HAL3  0.0900  13
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  H12Z

[ DPT ]
; Docosapentaenoic acid (22:5, d4,7,10,13,16), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CEL1 -0.1500   3
      H4R     HEL1  0.1500   3
       C5     CEL1 -0.1500   4
      H5R     HEL1  0.1500   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4    C5
       C4   H4R
       C5   H5R
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ DPTP ]
; Docosapentaenoic acid (22:5, d4,7,10,13,16), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CEL1 -0.1500   3
      H4R     HEL1  0.1500   3
       C5     CEL1 -0.1500   4
      H5R     HEL1  0.1500   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4    C5
       C4   H4R
       C5   H5R
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ EDA ]
; Eicosadienoic acid (20:2, d11,14), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14   C15
      C14  H14R
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ EDAP ]
; Eicosadienoic acid (20:2, d11,14), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14   C15
      C14  H14R
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ EICO ]
; 11-Eicosenoic acid (20:1, d11), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ EICOP ]
; 11-Eicosenoic acid (20:1, d11), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ EPA ]
; Eicosatetraenoic acid (20:4, d5,8,11,14,17), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CEL1 -0.1500   4
      H5R     HEL1  0.1500   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5    C6
       C5   H5R
       C6   H6R
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8    C9
       C8   H8R
       C9   H9R
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14   C15
      C14  H14R
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17   C18
      C17  H17R
      C18  H18R
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ EPAP ]
; Eicosatetraenoic acid (20:4, d5,8,11,14,17), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CEL1 -0.1500   4
      H5R     HEL1  0.1500   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5    C6
       C5   H5R
       C6   H6R
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8    C9
       C8   H8R
       C9   H9R
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14   C15
      C14  H14R
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17   C18
      C17  H17R
      C18  H18R
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ ERU ]
; Erucic acid (22:1, d13), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ ERUP ]
; Erucic acid (22:1, d13), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL3 -0.2700  21
     H22R     HAL3  0.0900  21
     H22S     HAL3  0.0900  21
     H22T     HAL3  0.0900  21
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22  H22T
  [ impropers ]
       C1    O1    C2    O2

[ ETA ]
; Eicosatetraenoic acid (20:4, d8,11,14,17), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8    C9
       C8   H8R
       C9   H9R
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14   C15
      C14  H14R
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17   C18
      C17  H17R
      C18  H18R
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ ETAP ]
; Eicosatetraenoic acid (20:4, d8,11,14,17), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8    C9
       C8   H8R
       C9   H9R
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14   C15
      C14  H14R
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17   C18
      C17  H17R
      C18  H18R
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ ETE ]
; Eicosatrienoic acid (20:3, d11,14,17), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14   C15
      C14  H14R
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17   C18
      C17  H17R
      C18  H18R
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ ETEP ]
; Eicosatrienoic acid (20:3, d11,14,17), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CEL1 -0.1500  16
     H17R     HEL1  0.1500  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14   C15
      C14  H14R
      C15  H15R
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17   C18
      C17  H17R
      C18  H18R
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ FOIS11 ]
; 2,6-Dimethyl-4-Nonylphosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL1  0.0100   2
      H1X     HAL1  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL1 -0.0900   5
      H4X     HAL1  0.0900   5
      C35     CTL3 -0.2700   6
      H5X     HAL3  0.0900   6
      H5Y     HAL3  0.0900   6
      H5Z     HAL3  0.0900   6
      C36     CTL3 -0.2700   7
      H6X     HAL3  0.0900   7
      H6Y     HAL3  0.0900   7
      H6Z     HAL3  0.0900   7
      C37     CTL2 -0.1800   8
      H7X     HAL2  0.0900   8
      H7Y     HAL2  0.0900   8
      C38     CTL2 -0.1800   9
      H8X     HAL2  0.0900   9
      H8Y     HAL2  0.0900   9
      C39     CTL1 -0.0900  10
      H9X     HAL1  0.0900  10
     C310     CTL3 -0.2700  11
     H10X     HAL3  0.0900  11
     H10Y     HAL3  0.0900  11
     H10Z     HAL3  0.0900  11
     C311     CTL3 -0.2700  12
     H11X     HAL3  0.0900  12
     H11Y     HAL3  0.0900  12
     H11Z     HAL3  0.0900  12
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   C35
      C34   C36
      C35   H5X
      C35   H5Y
      C35   H5Z
      C36   H6X
      C36   H6Y
      C36   H6Z
      C31   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
      C39  C311
     C310  H10X
     C310  H10Y
     C310  H10Z
     C311  H11X
     C311  H11Y
     C311  H11Z

[ FOIS9 ]
; 2,6-Dimethyl-4-Heptylphosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL1  0.0100   2
      H1X     HAL1  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL1 -0.0900   4
      H3X     HAL1  0.0900   4
      C34     CTL3 -0.2700   5
      H4X     HAL3  0.0900   5
      H4Y     HAL3  0.0900   5
      H4Z     HAL3  0.0900   5
      C35     CTL3 -0.2700   6
      H5X     HAL3  0.0900   6
      H5Y     HAL3  0.0900   6
      H5Z     HAL3  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C37     CTL1 -0.0900   8
      H7X     HAL1  0.0900   8
      C38     CTL3 -0.2700   9
      H8X     HAL3  0.0900   9
      H8Y     HAL3  0.0900   9
      H8Z     HAL3  0.0900   9
      C39     CTL3 -0.2700  10
      H9X     HAL3  0.0900  10
      H9Y     HAL3  0.0900  10
      H9Z     HAL3  0.0900  10
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   C34
      C33   C35
      C34   H4X
      C34   H4Y
      C34   H4Z
      C35   H5X
      C35   H5Y
      C35   H5Z
      C31   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   C38
      C37   C39
      C38   H8X
      C38   H8Y
      C38   H8Z
      C39   H9X
      C39   H9Y
      C39   H9Z

[ FOS10 ]
; decylphosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C37     CTL2 -0.1800   8
      H7X     HAL2  0.0900   8
      H7Y     HAL2  0.0900   8
      C38     CTL2 -0.1800   9
      H8X     HAL2  0.0900   9
      H8Y     HAL2  0.0900   9
      C39     CTL2 -0.1800  10
      H9X     HAL2  0.0900  10
      H9Y     HAL2  0.0900  10
     C310     CTL3 -0.2700  11
     H10X     HAL3  0.0900  11
     H10Y     HAL3  0.0900  11
     H10Z     HAL3  0.0900  11
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  H10Z

[ FOS12 ]
; N-dodecylphosphocholine, DPC
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C37     CTL2 -0.1800   8
      H7X     HAL2  0.0900   8
      H7Y     HAL2  0.0900   8
      C38     CTL2 -0.1800   9
      H8X     HAL2  0.0900   9
      H8Y     HAL2  0.0900   9
      C39     CTL2 -0.1800  10
      H9X     HAL2  0.0900  10
      H9Y     HAL2  0.0900  10
     C310     CTL2 -0.1800  11
     H10X     HAL2  0.0900  11
     H10Y     HAL2  0.0900  11
     C311     CTL2 -0.1800  12
     H11X     HAL2  0.0900  12
     H11Y     HAL2  0.0900  12
     C312     CTL3 -0.2700  13
     H12X     HAL3  0.0900  13
     H12Y     HAL3  0.0900  13
     H12Z     HAL3  0.0900  13
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  H12Z

[ FOS13 ]
; N-tridecylphosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C37     CTL2 -0.1800   8
      H7X     HAL2  0.0900   8
      H7Y     HAL2  0.0900   8
      C38     CTL2 -0.1800   9
      H8X     HAL2  0.0900   9
      H8Y     HAL2  0.0900   9
      C39     CTL2 -0.1800  10
      H9X     HAL2  0.0900  10
      H9Y     HAL2  0.0900  10
     C310     CTL2 -0.1800  11
     H10X     HAL2  0.0900  11
     H10Y     HAL2  0.0900  11
     C311     CTL2 -0.1800  12
     H11X     HAL2  0.0900  12
     H11Y     HAL2  0.0900  12
     C312     CTL2 -0.1800  13
     H12X     HAL2  0.0900  13
     H12Y     HAL2  0.0900  13
     C313     CTL3 -0.2700  14
     H13X     HAL3  0.0900  14
     H13Y     HAL3  0.0900  14
     H13Z     HAL3  0.0900  14
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  H13Z

[ FOS14 ]
; N-tridecylphosphocholine, TPC
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C37     CTL2 -0.1800   8
      H7X     HAL2  0.0900   8
      H7Y     HAL2  0.0900   8
      C38     CTL2 -0.1800   9
      H8X     HAL2  0.0900   9
      H8Y     HAL2  0.0900   9
      C39     CTL2 -0.1800  10
      H9X     HAL2  0.0900  10
      H9Y     HAL2  0.0900  10
     C310     CTL2 -0.1800  11
     H10X     HAL2  0.0900  11
     H10Y     HAL2  0.0900  11
     C311     CTL2 -0.1800  12
     H11X     HAL2  0.0900  12
     H11Y     HAL2  0.0900  12
     C312     CTL2 -0.1800  13
     H12X     HAL2  0.0900  13
     H12Y     HAL2  0.0900  13
     C313     CTL2 -0.1800  14
     H13X     HAL2  0.0900  14
     H13Y     HAL2  0.0900  14
     C314     CTL3 -0.2700  15
     H14X     HAL3  0.0900  15
     H14Y     HAL3  0.0900  15
     H14Z     HAL3  0.0900  15
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z

[ FOS15 ]
; N-tridecylphosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C37     CTL2 -0.1800   8
      H7X     HAL2  0.0900   8
      H7Y     HAL2  0.0900   8
      C38     CTL2 -0.1800   9
      H8X     HAL2  0.0900   9
      H8Y     HAL2  0.0900   9
      C39     CTL2 -0.1800  10
      H9X     HAL2  0.0900  10
      H9Y     HAL2  0.0900  10
     C310     CTL2 -0.1800  11
     H10X     HAL2  0.0900  11
     H10Y     HAL2  0.0900  11
     C311     CTL2 -0.1800  12
     H11X     HAL2  0.0900  12
     H11Y     HAL2  0.0900  12
     C312     CTL2 -0.1800  13
     H12X     HAL2  0.0900  13
     H12Y     HAL2  0.0900  13
     C313     CTL2 -0.1800  14
     H13X     HAL2  0.0900  14
     H13Y     HAL2  0.0900  14
     C314     CTL2 -0.1800  15
     H14X     HAL2  0.0900  15
     H14Y     HAL2  0.0900  15
     C315     CTL3 -0.2700  16
     H15X     HAL3  0.0900  16
     H15Y     HAL3  0.0900  16
     H15Z     HAL3  0.0900  16
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  H15Z

[ FOS16 ]
; N-tridecylphosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C37     CTL2 -0.1800   8
      H7X     HAL2  0.0900   8
      H7Y     HAL2  0.0900   8
      C38     CTL2 -0.1800   9
      H8X     HAL2  0.0900   9
      H8Y     HAL2  0.0900   9
      C39     CTL2 -0.1800  10
      H9X     HAL2  0.0900  10
      H9Y     HAL2  0.0900  10
     C310     CTL2 -0.1800  11
     H10X     HAL2  0.0900  11
     H10Y     HAL2  0.0900  11
     C311     CTL2 -0.1800  12
     H11X     HAL2  0.0900  12
     H11Y     HAL2  0.0900  12
     C312     CTL2 -0.1800  13
     H12X     HAL2  0.0900  13
     H12Y     HAL2  0.0900  13
     C313     CTL2 -0.1800  14
     H13X     HAL2  0.0900  14
     H13Y     HAL2  0.0900  14
     C314     CTL2 -0.1800  15
     H14X     HAL2  0.0900  15
     H14Y     HAL2  0.0900  15
     C315     CTL2 -0.1800  16
     H15X     HAL2  0.0900  16
     H15Y     HAL2  0.0900  16
     C316     CTL3 -0.2700  17
     H16X     HAL3  0.0900  17
     H16Y     HAL3  0.0900  17
     H16Z     HAL3  0.0900  17
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z

[ GLA ]
; Gamma-linolenic acid (18:3, d6,9,12), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6    C7
       C6   H6R
       C7   H7R
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ GLAP ]
; Gamma-linolenic acid (18:3, d6,9,12), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6    C7
       C6   H6R
       C7   H7R
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ HPA ]
; Heneicosapentaenoic acid (21:5, d6,9,12,15,18), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL3 -0.2700  20
     H21R     HAL3  0.0900  20
     H21S     HAL3  0.0900  20
     H21T     HAL3  0.0900  20
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6    C7
       C6   H6R
       C7   H7R
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   C10
       C9   H9R
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12   C13
      C12  H12R
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15   C16
      C15  H15R
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18   C19
      C18  H18R
      C19  H19R
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21  H21T
  [ impropers ]
       C1    O1    C2    O2

[ HPAP ]
; Heneicosapentaenoic acid (21:5, d6,9,12,15,18), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL3 -0.2700  20
     H21R     HAL3  0.0900  20
     H21S     HAL3  0.0900  20
     H21T     HAL3  0.0900  20
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6    C7
       C6   H6R
       C7   H7R
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   C10
       C9   H9R
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12   C13
      C12  H12R
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15   C16
      C15  H15R
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18   C19
      C18  H18R
      C19  H19R
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21  H21T
  [ impropers ]
       C1    O1    C2    O2

[ HTA ]
; Hexadecatrienoic acid (16:3,d7,10,3), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL3 -0.2700  15
     H16R     HAL3  0.0900  15
     H16S     HAL3  0.0900  15
     H16T     HAL3  0.0900  15
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10   C11
      C10  H10R
      C11  H11R
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13   C14
      C13  H13R
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16  H16T
  [ impropers ]
       C1    O1    C2    O2

[ HTAP ]
; Hexadecatrienoic acid (16:3, d7,10,3), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CEL1 -0.1500  13
     H14R     HEL1  0.1500  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL3 -0.2700  15
     H16R     HAL3  0.0900  15
     H16S     HAL3  0.0900  15
     H16T     HAL3  0.0900  15
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10   C11
      C10  H10R
      C11  H11R
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13   C14
      C13  H13R
      C14  H14R
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16  H16T
  [ impropers ]
       C1    O1    C2    O2

[ LAPAO ]
; 3-Dodecylamido-N,N'-Dimethylpropyl Amine Oxide
  [ atoms ]
        N      NTL -0.8300   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
       O1      O2L -0.3700   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2  0.2500   3
      H31     HAL2  0.0500   3
      H32     HAL2  0.0500   3
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C1F        C  0.5500   4
       OF        O -0.6000   4
      C22     CTL2 -0.0700   4
      H2R     HAL2  0.0600   4
      H2S     HAL2  0.0600   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL3 -0.2700  14
     H12S     HAL3  0.0900  14
     H12R     HAL3  0.0900  14
     H12T     HAL3  0.0900  14
  [ bonds ]
        N   C13
        N   C14
        N    O1
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
        N    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    NF
       NF   HNF
       NF   C1F
      C1F   C22
      C1F    OF
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  H12T

[ LAPAOP ]
; 3-Dodecylamido-N,N'-Dimethylpropyl Amine Oxide protonated
  [ atoms ]
        N      NTL -0.5300   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
       O1      OHL -0.1700   1
      HO1      HOL  0.5000   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2  0.2500   3
      H31     HAL2  0.0500   3
      H32     HAL2  0.0500   3
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C1F        C  0.5500   4
       OF        O -0.6000   4
      C22     CTL2 -0.0700   4
      H2R     HAL2  0.0600   4
      H2S     HAL2  0.0600   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL3 -0.2700  14
     H12S     HAL3  0.0900  14
     H12R     HAL3  0.0900  14
     H12T     HAL3  0.0900  14
  [ bonds ]
        N   C13
        N   C14
        N    O1
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
        N    C1
       O1   HO1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    NF
       NF   HNF
       NF   C1F
      C1F   C22
      C1F    OF
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  H12T

[ LAU ]
; Lauric acid (12:0), unprotonated (DAO in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL3 -0.2700  11
     H12S     HAL3  0.0900  11
     H12R     HAL3  0.0900  11
     H12T     HAL3  0.0900  11
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12  H12T

[ LAUP ]
; Lauric acid (12:0), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL3 -0.2700  11
     H12S     HAL3  0.0900  11
     H12R     HAL3  0.0900  11
     H12T     HAL3  0.0900  11
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12  H12T

[ LDAO ]
; Lauryldimethylamine-oxide
  [ atoms ]
        N      NTL -0.8300   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
       O1      O2L -0.3700   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H31     HAL2  0.0900   3
      H32     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H41     HAL2  0.0900   4
      H42     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H51     HAL2  0.0900   5
      H52     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H61     HAL2  0.0900   6
      H62     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H71     HAL2  0.0900   7
      H72     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H81     HAL2  0.0900   8
      H82     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H91     HAL2  0.0900   9
      H92     HAL2  0.0900   9
      C10     CTL2 -0.1800  10
     H101     HAL2  0.0900  10
     H102     HAL2  0.0900  10
      C11     CTL2 -0.1800  11
     H111     HAL2  0.0900  11
     H112     HAL2  0.0900  11
      C12     CTL3 -0.2700  12
     H121     HAL3  0.0900  12
     H122     HAL3  0.0900  12
     H123     HAL3  0.0900  12
  [ bonds ]
        N   C13
        N   C14
        N    O1
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
        N    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6    C7
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   C10
      C10  H101
      C10  H102
      C10   C11
      C11  H111
      C11  H112
      C11   C12
      C12  H121
      C12  H122
      C12  H123

[ LDAOP ]
; Lauryldimethylamine-oxide-protonated
  [ atoms ]
        N      NTL -0.5300   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
       O1      OHL -0.1700   1
      HO1      HOL  0.5000   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H31     HAL2  0.0900   3
      H32     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H41     HAL2  0.0900   4
      H42     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H51     HAL2  0.0900   5
      H52     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H61     HAL2  0.0900   6
      H62     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H71     HAL2  0.0900   7
      H72     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H81     HAL2  0.0900   8
      H82     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H91     HAL2  0.0900   9
      H92     HAL2  0.0900   9
      C10     CTL2 -0.1800  10
     H101     HAL2  0.0900  10
     H102     HAL2  0.0900  10
      C11     CTL2 -0.1800  11
     H111     HAL2  0.0900  11
     H112     HAL2  0.0900  11
      C12     CTL3 -0.2700  12
     H121     HAL3  0.0900  12
     H122     HAL3  0.0900  12
     H123     HAL3  0.0900  12
  [ bonds ]
        N   C13
        N   C14
        N    O1
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
        N    C1
       O1   HO1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6    C7
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   C10
      C10  H101
      C10  H102
      C10   C11
      C11  H111
      C11  H112
      C11   C12
      C12  H121
      C12  H122
      C12  H123

[ LIGN ]
; Lignoceric acid (24:0), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL2 -0.1800  21
     H22R     HAL2  0.0900  21
     H22S     HAL2  0.0900  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ LIGNP ]
; Lignoceric acid (24:0), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL2 -0.1800  21
     H22R     HAL2  0.0900  21
     H22S     HAL2  0.0900  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ LIN ]
; Linoleic acid (18:2, d9,12), unprotonated (EIC in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ LINP ]
; Linoleic acid (18:2, d9,12), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ LMPG ]
; 2,3 dilauroyl-D-glycero-1-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1400   4
       HS     HAL1  0.0900   4
      O21      OHL -0.6500   4
      H21      HOL  0.4200   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C33     CTL2 -0.1800   6
      H3X     HAL2  0.0900   6
      H3Y     HAL2  0.0900   6
      C34     CTL2 -0.1800   7
      H4X     HAL2  0.0900   7
      H4Y     HAL2  0.0900   7
      C35     CTL2 -0.1800   8
      H5X     HAL2  0.0900   8
      H5Y     HAL2  0.0900   8
      C36     CTL2 -0.1800   9
      H6X     HAL2  0.0900   9
      H6Y     HAL2  0.0900   9
      C37     CTL2 -0.1800  10
      H7X     HAL2  0.0900  10
      H7Y     HAL2  0.0900  10
      C38     CTL2 -0.1800  11
      H8X     HAL2  0.0900  11
      H8Y     HAL2  0.0900  11
      C39     CTL2 -0.1800  12
      H9X     HAL2  0.0900  12
      H9Y     HAL2  0.0900  12
     C310     CTL2 -0.1800  13
     H10X     HAL2  0.0900  13
     H10Y     HAL2  0.0900  13
     C311     CTL2 -0.1800  14
     H11X     HAL2  0.0900  14
     H11Y     HAL2  0.0900  14
     C312     CTL2 -0.1800  15
     H12X     HAL2  0.0900  15
     H12Y     HAL2  0.0900  15
     C313     CTL2 -0.1800  16
     H13X     HAL2  0.0900  16
     H13Y     HAL2  0.0900  16
     C314     CTL3 -0.2700  17
     H14X     HAL3  0.0900  17
     H14Y     HAL3  0.0900  17
     H14Z     HAL3  0.0900  17
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   H21
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C31   O31   C32   O32

[ LPC12 ]
; 1-Lauroyl-2-Hydroxy-sn-Glycero-3-Phosphocholine; 12:0 LysoPC
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1400   3
       HS     HAL1  0.0900   3
      O21      OHL -0.6500   3
      H21      HOL  0.4200   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C33     CTL2 -0.1800   5
      H3X     HAL2  0.0900   5
      H3Y     HAL2  0.0900   5
      C34     CTL2 -0.1800   6
      H4X     HAL2  0.0900   6
      H4Y     HAL2  0.0900   6
      C35     CTL2 -0.1800   7
      H5X     HAL2  0.0900   7
      H5Y     HAL2  0.0900   7
      C36     CTL2 -0.1800   8
      H6X     HAL2  0.0900   8
      H6Y     HAL2  0.0900   8
      C37     CTL2 -0.1800   9
      H7X     HAL2  0.0900   9
      H7Y     HAL2  0.0900   9
      C38     CTL2 -0.1800  10
      H8X     HAL2  0.0900  10
      H8Y     HAL2  0.0900  10
      C39     CTL2 -0.1800  11
      H9X     HAL2  0.0900  11
      H9Y     HAL2  0.0900  11
     C310     CTL2 -0.1800  12
     H10X     HAL2  0.0900  12
     H10Y     HAL2  0.0900  12
     C311     CTL2 -0.1800  13
     H11X     HAL2  0.0900  13
     H11Y     HAL2  0.0900  13
     C312     CTL3 -0.2700  14
     H12X     HAL3  0.0900  14
     H12Y     HAL3  0.0900  14
     H12Z     HAL3  0.0900  14
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   H21
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  H12Z
  [ impropers ]
      C31   O31   C32   O32

[ LPC14 ]
; 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphocholine; 14:0 LysoPC
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1400   3
       HS     HAL1  0.0900   3
      O21      OHL -0.6500   3
      H21      HOL  0.4200   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C33     CTL2 -0.1800   5
      H3X     HAL2  0.0900   5
      H3Y     HAL2  0.0900   5
      C34     CTL2 -0.1800   6
      H4X     HAL2  0.0900   6
      H4Y     HAL2  0.0900   6
      C35     CTL2 -0.1800   7
      H5X     HAL2  0.0900   7
      H5Y     HAL2  0.0900   7
      C36     CTL2 -0.1800   8
      H6X     HAL2  0.0900   8
      H6Y     HAL2  0.0900   8
      C37     CTL2 -0.1800   9
      H7X     HAL2  0.0900   9
      H7Y     HAL2  0.0900   9
      C38     CTL2 -0.1800  10
      H8X     HAL2  0.0900  10
      H8Y     HAL2  0.0900  10
      C39     CTL2 -0.1800  11
      H9X     HAL2  0.0900  11
      H9Y     HAL2  0.0900  11
     C310     CTL2 -0.1800  12
     H10X     HAL2  0.0900  12
     H10Y     HAL2  0.0900  12
     C311     CTL2 -0.1800  13
     H11X     HAL2  0.0900  13
     H11Y     HAL2  0.0900  13
     C312     CTL2 -0.1800  14
     H12X     HAL2  0.0900  14
     H12Y     HAL2  0.0900  14
     C313     CTL2 -0.1800  15
     H13X     HAL2  0.0900  15
     H13Y     HAL2  0.0900  15
     C314     CTL3 -0.2700  16
     H14X     HAL3  0.0900  16
     H14Y     HAL3  0.0900  16
     H14Z     HAL3  0.0900  16
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   H21
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C31   O31   C32   O32

[ LPPG ]
; 3-palmitoyl-D-glycero-1-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1400   4
       HS     HAL1  0.0900   4
      O21      OHL -0.6500   4
      H21      HOL  0.4200   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C33     CTL2 -0.1800   6
      H3X     HAL2  0.0900   6
      H3Y     HAL2  0.0900   6
      C34     CTL2 -0.1800   7
      H4X     HAL2  0.0900   7
      H4Y     HAL2  0.0900   7
      C35     CTL2 -0.1800   8
      H5X     HAL2  0.0900   8
      H5Y     HAL2  0.0900   8
      C36     CTL2 -0.1800   9
      H6X     HAL2  0.0900   9
      H6Y     HAL2  0.0900   9
      C37     CTL2 -0.1800  10
      H7X     HAL2  0.0900  10
      H7Y     HAL2  0.0900  10
      C38     CTL2 -0.1800  11
      H8X     HAL2  0.0900  11
      H8Y     HAL2  0.0900  11
      C39     CTL2 -0.1800  12
      H9X     HAL2  0.0900  12
      H9Y     HAL2  0.0900  12
     C310     CTL2 -0.1800  13
     H10X     HAL2  0.0900  13
     H10Y     HAL2  0.0900  13
     C311     CTL2 -0.1800  14
     H11X     HAL2  0.0900  14
     H11Y     HAL2  0.0900  14
     C312     CTL2 -0.1800  15
     H12X     HAL2  0.0900  15
     H12Y     HAL2  0.0900  15
     C313     CTL2 -0.1800  16
     H13X     HAL2  0.0900  16
     H13Y     HAL2  0.0900  16
     C314     CTL2 -0.1800  17
     H14X     HAL2  0.0900  17
     H14Y     HAL2  0.0900  17
     C315     CTL2 -0.1800  18
     H15X     HAL2  0.0900  18
     H15Y     HAL2  0.0900  18
     C316     CTL3 -0.2700  19
     H16X     HAL3  0.0900  19
     H16Y     HAL3  0.0900  19
     H16Z     HAL3  0.0900  19
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   H21
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C31   O31   C32   O32

[ MEA ]
; Mead acid (20:3, d5,8,11), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CEL1 -0.1500   4
      H5R     HEL1  0.1500   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5    C6
       C6   H6R
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ MEAP ]
; Mead acid (20:3, d5,8,11), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CEL1 -0.1500   4
      H5R     HEL1  0.1500   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CEL1 -0.1500   7
      H8R     HEL1  0.1500   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CEL1 -0.1500  10
     H11R     HEL1  0.1500  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL3 -0.2700  19
     H20R     HAL3  0.0900  19
     H20S     HAL3  0.0900  19
     H20T     HAL3  0.0900  19
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5    C6
       C6   H6R
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20  H20T
  [ impropers ]
       C1    O1    C2    O2

[ MYR ]
; Myristic acid (14:0), unprotonated (MYR in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL3 -0.2700  13
     H14R     HAL3  0.0900  13
     H14S     HAL3  0.0900  13
     H14T     HAL3  0.0900  13
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14  H14T
  [ impropers ]
       C1    O1    C2    O2

[ MYRO ]
; Myristoleic acid (14:1, d9), unprotonated (PAM in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL3 -0.2700  13
     H14R     HAL3  0.0900  13
     H14S     HAL3  0.0900  13
     H14T     HAL3  0.0900  13
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14  H14T
  [ impropers ]
       C1    O1    C2    O2

[ MYROP ]
; Myristoleic acid (14:1, d9), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL3 -0.2700  13
     H14R     HAL3  0.0900  13
     H14S     HAL3  0.0900  13
     H14T     HAL3  0.0900  13
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14  H14T
  [ impropers ]
       C1    O1    C2    O2

[ MYRP ]
; Myristic acid (14:0), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL3 -0.2700  13
     H14R     HAL3  0.0900  13
     H14S     HAL3  0.0900  13
     H14T     HAL3  0.0900  13
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14  H14T
  [ impropers ]
       C1    O1    C2    O2

[ NER ]
; Nervonic acid (24:1, d15), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL2 -0.1800  21
     H22R     HAL2  0.0900  21
     H22S     HAL2  0.0900  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ NERP ]
; Nervonic acid (24:1, d15), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL2 -0.1800  21
     H22R     HAL2  0.0900  21
     H22S     HAL2  0.0900  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ OLE ]
; Oleic acid (18:1, d9), unprotonated (OLA in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ OLEP ]
; Oleic acid (18:1, d9), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ PAL ]
; Palmitic acid (16:0), unprotonated (PLM in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL3 -0.2700  15
     H16R     HAL3  0.0900  15
     H16S     HAL3  0.0900  15
     H16T     HAL3  0.0900  15
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16  H16T
  [ impropers ]
       C1    O1    C2    O2

[ PALO ]
; Palmitoleic acid (16:1, d9), unprotonated (PAM in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL3 -0.2700  15
     H16R     HAL3  0.0900  15
     H16S     HAL3  0.0900  15
     H16T     HAL3  0.0900  15
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16  H16T
  [ impropers ]
       C1    O1    C2    O2

[ PALOP ]
; Palmitoleic acid (16:1, d9), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL3 -0.2700  15
     H16R     HAL3  0.0900  15
     H16S     HAL3  0.0900  15
     H16T     HAL3  0.0900  15
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16  H16T
  [ impropers ]
       C1    O1    C2    O2

[ PALP ]
; Palmitic acid (16:0), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL3 -0.2700  15
     H16R     HAL3  0.0900  15
     H16S     HAL3  0.0900  15
     H16T     HAL3  0.0900  15
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16  H16T
  [ impropers ]
       C1    O1    C2    O2

[ SB3-10 ]
; N-decyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
  [ atoms ]
        S       SL  0.7300   1
       O1      OSL -0.5500   1
       O2      OSL -0.5500   1
       O3      OSL -0.5500   1
      C25     CTL2 -0.2600   1
     H25A     HAL2  0.0900   1
     H25B     HAL2  0.0900   1
      C24     CTL2 -0.1800   2
     H24A     HAL2  0.0900   2
     H24B     HAL2  0.0900   2
        N      NTL -0.6000   3
       C1     CTL2 -0.1000   3
      C21     CTL5 -0.3500   3
      C22     CTL5 -0.3500   3
      C23     CTL2 -0.1000   3
      H1A       HL  0.2500   3
      H1B       HL  0.2500   3
     H21A       HL  0.2500   3
     H21B       HL  0.2500   3
     H21C       HL  0.2500   3
     H22A       HL  0.2500   3
     H22B       HL  0.2500   3
     H22C       HL  0.2500   3
     H23A       HL  0.2500   3
     H23B       HL  0.2500   3
       C2     CTL2 -0.1800   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
       C3     CTL2 -0.1800   5
      H3A     HAL2  0.0900   5
      H3B     HAL2  0.0900   5
       C4     CTL2 -0.1800   6
      H4A     HAL2  0.0900   6
      H4B     HAL2  0.0900   6
       C5     CTL2 -0.1800   7
      H5A     HAL2  0.0900   7
      H5B     HAL2  0.0900   7
       C6     CTL2 -0.1800   8
      H6A     HAL2  0.0900   8
      H6B     HAL2  0.0900   8
       C7     CTL2 -0.1800   9
      H7A     HAL2  0.0900   9
      H7B     HAL2  0.0900   9
       C8     CTL2 -0.1800  10
      H8A     HAL2  0.0900  10
      H8B     HAL2  0.0900  10
       C9     CTL2 -0.1800  11
      H9A     HAL2  0.0900  11
      H9B     HAL2  0.0900  11
      C10     CTL3 -0.2700  12
     H10A     HAL3  0.0900  12
     H10B     HAL3  0.0900  12
     H10C     HAL3  0.0900  12
  [ bonds ]
        S    O1
        S    O2
        S    O3
        S   C25
      C25  H25A
      C25  H25B
      C25   C24
      C24  H24A
      C24  H24B
      C24   C23
      C23  H23A
      C23  H23B
        N    C1
        N   C21
        N   C22
        N   C23
      C21  H21A
      C21  H21B
      C21  H21C
      C22  H22A
      C22  H22B
      C22  H22C
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C3   H3A
       C3   H3B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   H5A
       C5   H5B
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8   H8A
       C8   H8B
       C8    C9
       C9   H9A
       C9   H9B
       C9   C10
      C10  H10A
      C10  H10B
      C10  H10C

[ SB3-12 ]
; N-dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
  [ atoms ]
        S       SL  0.7300   1
       O1      OSL -0.5500   1
       O2      OSL -0.5500   1
       O3      OSL -0.5500   1
      C25     CTL2 -0.2600   1
     H25A     HAL2  0.0900   1
     H25B     HAL2  0.0900   1
      C24     CTL2 -0.1800   2
     H24A     HAL2  0.0900   2
     H24B     HAL2  0.0900   2
        N      NTL -0.6000   3
       C1     CTL2 -0.1000   3
      C21     CTL5 -0.3500   3
      C22     CTL5 -0.3500   3
      C23     CTL2 -0.1000   3
      H1A       HL  0.2500   3
      H1B       HL  0.2500   3
     H21A       HL  0.2500   3
     H21B       HL  0.2500   3
     H21C       HL  0.2500   3
     H22A       HL  0.2500   3
     H22B       HL  0.2500   3
     H22C       HL  0.2500   3
     H23A       HL  0.2500   3
     H23B       HL  0.2500   3
       C2     CTL2 -0.1800   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
       C3     CTL2 -0.1800   5
      H3A     HAL2  0.0900   5
      H3B     HAL2  0.0900   5
       C4     CTL2 -0.1800   6
      H4A     HAL2  0.0900   6
      H4B     HAL2  0.0900   6
       C5     CTL2 -0.1800   7
      H5A     HAL2  0.0900   7
      H5B     HAL2  0.0900   7
       C6     CTL2 -0.1800   8
      H6A     HAL2  0.0900   8
      H6B     HAL2  0.0900   8
       C7     CTL2 -0.1800   9
      H7A     HAL2  0.0900   9
      H7B     HAL2  0.0900   9
       C8     CTL2 -0.1800  10
      H8A     HAL2  0.0900  10
      H8B     HAL2  0.0900  10
       C9     CTL2 -0.1800  11
      H9A     HAL2  0.0900  11
      H9B     HAL2  0.0900  11
      C10     CTL2 -0.1800  12
     H10A     HAL2  0.0900  12
     H10B     HAL2  0.0900  12
      C11     CTL2 -0.1800  13
     H11A     HAL2  0.0900  13
     H11B     HAL2  0.0900  13
      C12     CTL3 -0.2700  14
     H12A     HAL3  0.0900  14
     H12B     HAL3  0.0900  14
     H12C     HAL3  0.0900  14
  [ bonds ]
        S    O1
        S    O2
        S    O3
        S   C25
      C25  H25A
      C25  H25B
      C25   C24
      C24  H24A
      C24  H24B
      C24   C23
      C23  H23A
      C23  H23B
        N    C1
        N   C21
        N   C22
        N   C23
      C21  H21A
      C21  H21B
      C21  H21C
      C22  H22A
      C22  H22B
      C22  H22C
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C3   H3A
       C3   H3B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   H5A
       C5   H5B
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8   H8A
       C8   H8B
       C8    C9
       C9   H9A
       C9   H9B
       C9   C10
      C10  H10A
      C10  H10B
      C10   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12  H12C

[ SB3-14 ]
; N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate
  [ atoms ]
        S       SL  0.7300   1
       O1      OSL -0.5500   1
       O2      OSL -0.5500   1
       O3      OSL -0.5500   1
      C25     CTL2 -0.2600   1
     H25A     HAL2  0.0900   1
     H25B     HAL2  0.0900   1
      C24     CTL2 -0.1800   2
     H24A     HAL2  0.0900   2
     H24B     HAL2  0.0900   2
        N      NTL -0.6000   3
       C1     CTL2 -0.1000   3
      C21     CTL5 -0.3500   3
      C22     CTL5 -0.3500   3
      C23     CTL2 -0.1000   3
      H1A       HL  0.2500   3
      H1B       HL  0.2500   3
     H21A       HL  0.2500   3
     H21B       HL  0.2500   3
     H21C       HL  0.2500   3
     H22A       HL  0.2500   3
     H22B       HL  0.2500   3
     H22C       HL  0.2500   3
     H23A       HL  0.2500   3
     H23B       HL  0.2500   3
       C2     CTL2 -0.1800   4
      H2A     HAL2  0.0900   4
      H2B     HAL2  0.0900   4
       C3     CTL2 -0.1800   5
      H3A     HAL2  0.0900   5
      H3B     HAL2  0.0900   5
       C4     CTL2 -0.1800   6
      H4A     HAL2  0.0900   6
      H4B     HAL2  0.0900   6
       C5     CTL2 -0.1800   7
      H5A     HAL2  0.0900   7
      H5B     HAL2  0.0900   7
       C6     CTL2 -0.1800   8
      H6A     HAL2  0.0900   8
      H6B     HAL2  0.0900   8
       C7     CTL2 -0.1800   9
      H7A     HAL2  0.0900   9
      H7B     HAL2  0.0900   9
       C8     CTL2 -0.1800  10
      H8A     HAL2  0.0900  10
      H8B     HAL2  0.0900  10
       C9     CTL2 -0.1800  11
      H9A     HAL2  0.0900  11
      H9B     HAL2  0.0900  11
      C10     CTL2 -0.1800  12
     H10A     HAL2  0.0900  12
     H10B     HAL2  0.0900  12
      C11     CTL2 -0.1800  13
     H11A     HAL2  0.0900  13
     H11B     HAL2  0.0900  13
      C12     CTL2 -0.1800  14
     H12A     HAL2  0.0900  14
     H12B     HAL2  0.0900  14
      C13     CTL2 -0.1800  15
     H13A     HAL2  0.0900  15
     H13B     HAL2  0.0900  15
      C14     CTL3 -0.2700  16
     H14A     HAL3  0.0900  16
     H14B     HAL3  0.0900  16
     H14C     HAL3  0.0900  16
  [ bonds ]
        S    O1
        S    O2
        S    O3
        S   C25
      C25  H25A
      C25  H25B
      C25   C24
      C24  H24A
      C24  H24B
      C24   C23
      C23  H23A
      C23  H23B
        N    C1
        N   C21
        N   C22
        N   C23
      C21  H21A
      C21  H21B
      C21  H21C
      C22  H22A
      C22  H22B
      C22  H22C
       C1   H1A
       C1   H1B
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C3   H3A
       C3   H3B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   H5A
       C5   H5B
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8   H8A
       C8   H8B
       C8    C9
       C9   H9A
       C9   H9B
       C9   C10
      C10  H10A
      C10  H10B
      C10   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12   C13
      C13  H13A
      C13  H13B
      C13   C14
      C14  H14A
      C14  H14B
      C14  H14C

[ SDA ]
; Stearidonic acid (18:4, d6,9,12,15), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6    C7
       C6   H6R
       C7   H7R
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ SDAP ]
; Stearidonic acid (18:4, d6,9,12,15), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6    C7
       C6   H6R
       C7   H7R
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   C10
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12   C13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15   C16
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ SDS ]
; Dodecylsulphate
  [ atoms ]
        S       SL  1.3300   1
      OS1      OSL -0.2800   1
      OS2      O2L -0.6500   1
      OS3      O2L -0.6500   1
      OS4      O2L -0.6500   1
       C1     CTL2 -0.2800   1
      H11     HAL2  0.0900   1
      H12     HAL2  0.0900   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H31     HAL2  0.0900   3
      H32     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H41     HAL2  0.0900   4
      H42     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H51     HAL2  0.0900   5
      H52     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H61     HAL2  0.0900   6
      H62     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H71     HAL2  0.0900   7
      H72     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H81     HAL2  0.0900   8
      H82     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H91     HAL2  0.0900   9
      H92     HAL2  0.0900   9
      C10     CTL2 -0.1800  10
     H101     HAL2  0.0900  10
     H102     HAL2  0.0900  10
      C11     CTL2 -0.1800  11
     H111     HAL2  0.0900  11
     H112     HAL2  0.0900  11
      C12     CTL3 -0.2700  12
     H121     HAL3  0.0900  12
     H122     HAL3  0.0900  12
     H123     HAL3  0.0900  12
  [ bonds ]
        S   OS1
        S   OS2
        S   OS3
        S   OS4
      OS1    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6    C7
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   C10
      C10  H101
      C10  H102
      C10   C11
      C11  H111
      C11  H112
      C11   C12
      C12  H121
      C12  H122
      C12  H123

[ STE ]
; Stearic acid (18:0), unprotonated (STE in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ STEP ]
; Stearic acid (18:0), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL3 -0.2700  17
     H18R     HAL3  0.0900  17
     H18S     HAL3  0.0900  17
     H18T     HAL3  0.0900  17
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18  H18T
  [ impropers ]
       C1    O1    C2    O2

[ THA ]
; Tetracosahexaenoicacid (24:6, d6,9,12,15,18,21), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CEL1 -0.1500  20
     H21R     HEL1  0.1500  20
      C22     CEL1 -0.1500  21
     H22R     HEL1  0.1500  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6    C7
       C6   H6R
       C7   H7R
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   C10
       C9   H9R
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12   C13
      C12  H12R
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15   C16
      C15  H15R
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18   C19
      C18  H18R
      C19  H19R
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21   C22
      C21  H21R
      C22  H22R
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ THAP ]
; Tetracosahexaenoicacid (24:6, d6,9,12,15,18,21), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CEL1 -0.1500  20
     H21R     HEL1  0.1500  20
      C22     CEL1 -0.1500  21
     H22R     HEL1  0.1500  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6    C7
       C6   H6R
       C7   H7R
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   C10
       C9   H9R
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12   C13
      C12  H12R
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15   C16
      C15  H15R
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18   C19
      C18  H18R
      C19  H19R
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21   C22
      C21  H21R
      C22  H22R
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ THCHL ]
; Thiol-cholesterol
  [ atoms ]
       C3     CRL1  0.2300   1
       O3      OHL -0.6600   1
      H3'      HOL  0.4300   1
       C4     CRL2 -0.1800   2
      H4A     HGA2  0.0900   2
      H4B     HGA2  0.0900   2
       C5     CEL1  0.0000   3
       C6     CEL1 -0.1500   3
       H6     HEL1  0.1500   3
       C7     CRL2 -0.1800   4
      H7A     HGA2  0.0900   4
      H7B     HGA2  0.0900   4
       C8     CRL1 -0.0900   5
       H8     HGA1  0.0900   5
      C14     CRL1 -0.0900   6
      H14     HGA1  0.0900   6
      C15     CRL2 -0.1800   7
     H15A     HGA2  0.0900   7
     H15B     HGA2  0.0900   7
      C16     CRL2 -0.1800   8
     H16A     HGA2  0.0900   8
     H16B     HGA2  0.0900   8
      C17     CRL1 -0.0900   9
      H17     HGA1  0.0900   9
      C13     CRL1  0.0000  10
      C18     CTL3 -0.2700  11
     H18A     HAL3  0.0900  11
     H18B     HAL3  0.0900  11
     H18C     HAL3  0.0900  11
      C12     CRL2 -0.1800  12
     H12A     HGA2  0.0900  12
     H12B     HGA2  0.0900  12
      C11     CRL2 -0.1800  13
     H11A     HGA2  0.0900  13
     H11B     HGA2  0.0900  13
       C9     CRL1 -0.0900  14
       H9     HGA1  0.0900  14
      C10     CRL1  0.0000  15
      C19     CTL3 -0.2700  16
     H19A     HAL3  0.0900  16
     H19B     HAL3  0.0900  16
     H19C     HAL3  0.0900  16
       C1     CRL2 -0.1800  17
      H1A     HGA2  0.0900  17
      H1B     HGA2  0.0900  17
       C2     CRL2 -0.1800  18
      H2A     HGA2  0.0900  18
      H2B     HGA2  0.0900  18
      C20     CTL1 -0.0900  19
      H20     HAL1  0.0900  19
      C21     CTL3 -0.2700  20
     H21A     HAL3  0.0900  20
     H21B     HAL3  0.0900  20
     H21C     HAL3  0.0900  20
      C22     CTL2 -0.1800  21
     H22A     HAL2  0.0900  21
     H22B     HAL2  0.0900  21
      C23     CTL2 -0.1800  22
     H23A     HAL2  0.0900  22
     H23B     HAL2  0.0900  22
      C24     CTL2 -0.1800  23
     H24A     HAL2  0.0900  23
     H24B     HAL2  0.0900  23
      C25     CTL1 -0.0900  24
      H25     HAL1  0.0900  24
      C26     CTL3 -0.2700  25
     H26A     HAL3  0.0900  25
     H26B     HAL3  0.0900  25
     H26C     HAL3  0.0900  25
      C27     CTL3 -0.2700  26
     H27A     HAL3  0.0900  26
     H27B     HAL3  0.0900  26
     H27C     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1100  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
       SG        S -0.2300  31
      HG1       HS  0.1600  31
  [ bonds ]
       C3    O3
       C3   C33
       O3   H3'
       C3    C2
       C2   H2A
       C2   H2B
       C2    C1
       C1   H1A
       C1   H1B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   C10
      C10    C1
      C10   C19
      C19  H19A
      C19  H19B
      C19  H19C
       C5    C6
       C6    H6
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8    H8
       C8    C9
       C9    H9
       C9   C10
       C8   C14
      C14   H14
      C14   C13
      C13   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11    C9
      C13   C18
      C18  H18A
      C18  H18B
      C18  H18C
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16   C17
      C17   H17
      C17   C13
      C17   C20
      C20   H20
      C20   C21
      C21  H21A
      C21  H21B
      C21  H21C
      C20   C22
      C22  H22A
      C22  H22B
      C22   C23
      C23  H23A
      C23  H23B
      C23   C24
      C24  H24A
      C24  H24B
      C24   C25
      C25   H25
      C25   C26
      C26  H26A
      C26  H26B
      C26  H26C
      C25   C27
      C27  H27A
      C27  H27B
      C27  H27C
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37    SG
       SG   HG1

[ THDPPC ]
; Thiol-DPPC
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL2 -0.1000   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
      C16     CTL2 -0.1100   1
     H16A     HAL2  0.0900   1
     H16B     HAL2  0.0900   1
       SG        S -0.2300   1
      HG1       HS  0.1600   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CTL2 -0.1800  25
      H9X     HAL2  0.0900  25
      H9Y     HAL2  0.0900  25
     C310     CTL2 -0.1800  26
     H10X     HAL2  0.0900  26
     H10Y     HAL2  0.0900  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16    SG
        N   C12
       SG   HG1
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ TPA ]
; Tetracosapentaenoic acid (24:5, d9,12,15,18,21), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CEL1 -0.1500  20
     H21R     HEL1  0.1500  20
      C22     CEL1 -0.1500  21
     H22R     HEL1  0.1500  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   C10
       C9   H9R
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12   C13
      C12  H12R
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15   C16
      C15  H15R
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18   C19
      C18  H18R
      C19  H19R
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21   C22
      C21  H21R
      C22  H22R
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ TPAP ]
; Tetracosapentaenoic acid (24:5, d9,12,15,18,21), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CEL1 -0.1500  20
     H21R     HEL1  0.1500  20
      C22     CEL1 -0.1500  21
     H22R     HEL1  0.1500  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   C10
       C9   H9R
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12   C13
      C12  H12R
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15   C16
      C15  H15R
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18   C19
      C18  H18R
      C19  H19R
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21   C22
      C21  H21R
      C22  H22R
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ TPC ]
; N-tridecylphosphocholine, TPC
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C37     CTL2 -0.1800   8
      H7X     HAL2  0.0900   8
      H7Y     HAL2  0.0900   8
      C38     CTL2 -0.1800   9
      H8X     HAL2  0.0900   9
      H8Y     HAL2  0.0900   9
      C39     CTL2 -0.1800  10
      H9X     HAL2  0.0900  10
      H9Y     HAL2  0.0900  10
     C310     CTL2 -0.1800  11
     H10X     HAL2  0.0900  11
     H10Y     HAL2  0.0900  11
     C311     CTL2 -0.1800  12
     H11X     HAL2  0.0900  12
     H11Y     HAL2  0.0900  12
     C312     CTL2 -0.1800  13
     H12X     HAL2  0.0900  13
     H12Y     HAL2  0.0900  13
     C313     CTL2 -0.1800  14
     H13X     HAL2  0.0900  14
     H13Y     HAL2  0.0900  14
     C314     CTL3 -0.2700  15
     H14X     HAL3  0.0900  15
     H14Y     HAL3  0.0900  15
     H14Z     HAL3  0.0900  15
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z

[ TPT ]
; Tetracosapentaenoic acid, (24:5, d6,9,12,15,18), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL2 -0.1800  21
     H22R     HAL2  0.0900  21
     H22S     HAL2  0.0900  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6    C7
       C6   H6R
       C7   H7R
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   C10
       C9   H9R
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12   C13
      C12  H12R
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15   C16
      C15  H15R
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18   C19
      C18  H18R
      C19  H19R
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ TPTP ]
; Tetracosapentaenoic acid, (24:5, d6,9,12,15,18), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CEL1 -0.1500   5
      H6R     HEL1  0.1500   5
       C7     CEL1 -0.1500   6
      H7R     HEL1  0.1500   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL2 -0.1800  21
     H22R     HAL2  0.0900  21
     H22S     HAL2  0.0900  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6    C7
       C6   H6R
       C7   H7R
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   C10
       C9   H9R
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12   C13
      C12  H12R
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15   C16
      C15  H15R
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18   C19
      C18  H18R
      C19  H19R
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ TRI ]
; Tricosanoic acid (23:0), unprotonated (F23 in PDB)
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL2 -0.1800  21
     H22R     HAL2  0.0900  21
     H22S     HAL2  0.0900  21
      C23     CTL3 -0.2700  22
     H23R     HAL3  0.0900  22
     H23S     HAL3  0.0900  22
     H23T     HAL3  0.0900  22
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23  H23T
  [ impropers ]
       C1    O1    C2    O2

[ TRIP ]
; Tricosanoic acid (23:0), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CTL2 -0.1800   8
      H9R     HAL2  0.0900   8
      H9S     HAL2  0.0900   8
      C10     CTL2 -0.1800   9
     H10R     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CTL2 -0.1800  11
     H12R     HAL2  0.0900  11
     H12S     HAL2  0.0900  11
      C13     CTL2 -0.1800  12
     H13R     HAL2  0.0900  12
     H13S     HAL2  0.0900  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CTL2 -0.1800  14
     H15R     HAL2  0.0900  14
     H15S     HAL2  0.0900  14
      C16     CTL2 -0.1800  15
     H16R     HAL2  0.0900  15
     H16S     HAL2  0.0900  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CTL2 -0.1800  17
     H18R     HAL2  0.0900  17
     H18S     HAL2  0.0900  17
      C19     CTL2 -0.1800  18
     H19R     HAL2  0.0900  18
     H19S     HAL2  0.0900  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL2 -0.1800  21
     H22R     HAL2  0.0900  21
     H22S     HAL2  0.0900  21
      C23     CTL3 -0.2700  22
     H23R     HAL3  0.0900  22
     H23S     HAL3  0.0900  22
     H23T     HAL3  0.0900  22
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   H9R
       C9   H9S
       C9   C10
      C10  H10R
      C10  H10S
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13  H13S
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23  H23T
  [ impropers ]
       C1    O1    C2    O2

[ TRIPAO ]
; ((3-(3 Butyl-3-Phenylheptanamido)-N,N-Dimethylpropan-1-Amine Oxide))
  [ atoms ]
        N      NTL -0.8300   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
       O1      O2L -0.3700   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2  0.2500   3
      H31     HAL2  0.0500   3
      H32     HAL2  0.0500   3
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C1F        C  0.5500   4
       OF        O -0.6000   4
      C22     CTL2 -0.0700   4
      H2R     HAL2  0.0600   4
      H2S     HAL2  0.0600   4
      C23    CC301 -0.0000   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL3 -0.2700   9
      H7R     HAL3  0.0900   9
      H7S     HAL3  0.0900   9
      H7T     HAL3  0.0900   9
      C34     CTL2 -0.1800  10
      H4X     HAL2  0.0900  10
      H4Y     HAL2  0.0900  10
      C35     CTL2 -0.1800  11
      H5X     HAL2  0.0900  11
      H5Y     HAL2  0.0900  11
      C36     CTL2 -0.1800  12
      H6X     HAL2  0.0900  12
      H6Y     HAL2  0.0900  12
      C37     CTL3 -0.2700  13
      H7X     HAL3  0.0900  13
      H7Y     HAL3  0.0900  13
      H7Z     HAL3  0.0900  13
       CG   CG2R61  0.0000  14
      CD1   CG2R61 -0.1150  14
      HD1    HGR61  0.1150  14
      CD2   CG2R61 -0.1150  14
      HD2    HGR61  0.1150  14
      CE1   CG2R61 -0.1150  14
      HE1    HGR61  0.1150  14
      CE2   CG2R61 -0.1150  14
      HE2    HGR61  0.1150  14
       CZ   CG2R61 -0.1150  14
       HZ    HGR61  0.1150  14
  [ bonds ]
        N   C13
        N   C14
        N    O1
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
        N    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    NF
       NF   HNF
       NF   C1F
      C1F   C22
      C1F    OF
      C22   H2R
      C22   H2S
      C22   C23
      C23    CG
      C23   C34
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   H7T
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   H7Z
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    HZ

[ TRPAOP ]
; ((3-(3 Butyl-3-Phenylheptanamido)-N,N-Dimethylpropan-1-Amine Oxide)) protonated
  [ atoms ]
        N      NTL -0.5300   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
       O1      OHL -0.1700   1
      HO1      HOL  0.5000   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2  0.2500   3
      H31     HAL2  0.0500   3
      H32     HAL2  0.0500   3
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C1F        C  0.5500   4
       OF        O -0.6000   4
      C22     CTL2 -0.0700   4
      H2R     HAL2  0.0600   4
      H2S     HAL2  0.0600   4
      C23    CC301 -0.0000   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL3 -0.2700   9
      H7R     HAL3  0.0900   9
      H7S     HAL3  0.0900   9
      H7T     HAL3  0.0900   9
      C34     CTL2 -0.1800  10
      H4X     HAL2  0.0900  10
      H4Y     HAL2  0.0900  10
      C35     CTL2 -0.1800  11
      H5X     HAL2  0.0900  11
      H5Y     HAL2  0.0900  11
      C36     CTL2 -0.1800  12
      H6X     HAL2  0.0900  12
      H6Y     HAL2  0.0900  12
      C37     CTL3 -0.2700  13
      H7X     HAL3  0.0900  13
      H7Y     HAL3  0.0900  13
      H7Z     HAL3  0.0900  13
       CG   CG2R61  0.0000  14
      CD1   CG2R61 -0.1150  14
      HD1    HGR61  0.1150  14
      CD2   CG2R61 -0.1150  14
      HD2    HGR61  0.1150  14
      CE1   CG2R61 -0.1150  14
      HE1    HGR61  0.1150  14
      CE2   CG2R61 -0.1150  14
      HE2    HGR61  0.1150  14
       CZ   CG2R61 -0.1150  14
       HZ    HGR61  0.1150  14
  [ bonds ]
        N   C13
        N   C14
        N    O1
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
        N    C1
       O1   HO1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    NF
       NF   HNF
       NF   C1F
      C1F   C22
      C1F    OF
      C22   H2R
      C22   H2S
      C22   C23
      C23    CG
      C23   C34
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   H7T
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   H7Z
      CD1    CG
      CD2    CG
      CE1   CD1
      CE2   CD2
       CZ   CE1
       CZ   CE2
      CD1   HD1
      CD2   HD2
      CE1   HE1
      CE2   HE2
       CZ    HZ

[ TTA ]
; Tetracosatetraenoic acid (24:4, d9,12,15,18), unprotonated
  [ atoms ]
       O1      OCL -0.7600   1
       O2      OCL -0.7600   1
       C1       CL  0.6200   1
       C2     CTL2 -0.2800   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL2 -0.1800  21
     H22R     HAL2  0.0900  21
     H22S     HAL2  0.0900  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   C10
       C9   H9R
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12   C13
      C12  H12R
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15   C16
      C15  H15R
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18   C19
      C18  H18R
      C19  H19R
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ TTAP ]
; Tetracosatetraenoic acid (24:4, d9,12,15,18), protonated
  [ atoms ]
       H1      HOL  0.4400   1
       O1      OHL -0.6100   1
       O2      OBL -0.5500   1
       C1       CL  0.7500   1
       C2     CTL2 -0.2100   1
      H2R     HAL2  0.0900   1
      H2S     HAL2  0.0900   1
       C3     CTL2 -0.1800   2
      H3R     HAL2  0.0900   2
      H3S     HAL2  0.0900   2
       C4     CTL2 -0.1800   3
      H4R     HAL2  0.0900   3
      H4S     HAL2  0.0900   3
       C5     CTL2 -0.1800   4
      H5R     HAL2  0.0900   4
      H5S     HAL2  0.0900   4
       C6     CTL2 -0.1800   5
      H6R     HAL2  0.0900   5
      H6S     HAL2  0.0900   5
       C7     CTL2 -0.1800   6
      H7R     HAL2  0.0900   6
      H7S     HAL2  0.0900   6
       C8     CTL2 -0.1800   7
      H8R     HAL2  0.0900   7
      H8S     HAL2  0.0900   7
       C9     CEL1 -0.1500   8
      H9R     HEL1  0.1500   8
      C10     CEL1 -0.1500   9
     H10R     HEL1  0.1500   9
      C11     CTL2 -0.1800  10
     H11R     HAL2  0.0900  10
     H11S     HAL2  0.0900  10
      C12     CEL1 -0.1500  11
     H12R     HEL1  0.1500  11
      C13     CEL1 -0.1500  12
     H13R     HEL1  0.1500  12
      C14     CTL2 -0.1800  13
     H14R     HAL2  0.0900  13
     H14S     HAL2  0.0900  13
      C15     CEL1 -0.1500  14
     H15R     HEL1  0.1500  14
      C16     CEL1 -0.1500  15
     H16R     HEL1  0.1500  15
      C17     CTL2 -0.1800  16
     H17R     HAL2  0.0900  16
     H17S     HAL2  0.0900  16
      C18     CEL1 -0.1500  17
     H18R     HEL1  0.1500  17
      C19     CEL1 -0.1500  18
     H19R     HEL1  0.1500  18
      C20     CTL2 -0.1800  19
     H20R     HAL2  0.0900  19
     H20S     HAL2  0.0900  19
      C21     CTL2 -0.1800  20
     H21R     HAL2  0.0900  20
     H21S     HAL2  0.0900  20
      C22     CTL2 -0.1800  21
     H22R     HAL2  0.0900  21
     H22S     HAL2  0.0900  21
      C23     CTL2 -0.1800  22
     H23R     HAL2  0.0900  22
     H23S     HAL2  0.0900  22
      C24     CTL3 -0.2700  23
     H24R     HAL3  0.0900  23
     H24S     HAL3  0.0900  23
     H24T     HAL3  0.0900  23
  [ bonds ]
       O1    H1
       O1    C1
       C1    C2
       C1    O2
       C2   H2R
       C2   H2S
       C2    C3
       C3   H3R
       C3   H3S
       C3    C4
       C4   H4R
       C4   H4S
       C4    C5
       C5   H5R
       C5   H5S
       C5    C6
       C6   H6R
       C6   H6S
       C6    C7
       C7   H7R
       C7   H7S
       C7    C8
       C8   H8R
       C8   H8S
       C8    C9
       C9   C10
       C9   H9R
      C10  H10R
      C10   C11
      C11  H11R
      C11  H11S
      C11   C12
      C12   C13
      C12  H12R
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15   C16
      C15  H15R
      C16  H16R
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18   C19
      C18  H18R
      C19  H19R
      C19   C20
      C20  H20R
      C20  H20S
      C20   C21
      C21  H21R
      C21  H21S
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24  H24T
  [ impropers ]
       C1    O1    C2    O2

[ UDAO ]
; n-Undecyl-N,N-Dimethylamine-Oxide
  [ atoms ]
        N      NTL -0.8300   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
       O1      O2L -0.3700   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H31     HAL2  0.0900   3
      H32     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H41     HAL2  0.0900   4
      H42     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H51     HAL2  0.0900   5
      H52     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H61     HAL2  0.0900   6
      H62     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H71     HAL2  0.0900   7
      H72     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H81     HAL2  0.0900   8
      H82     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H91     HAL2  0.0900   9
      H92     HAL2  0.0900   9
      C10     CTL2 -0.1800  10
     H101     HAL2  0.0900  10
     H102     HAL2  0.0900  10
      C11     CTL3 -0.2700  11
     H111     HAL3  0.0900  11
     H112     HAL3  0.0900  11
     H113     HAL3  0.0900  11
  [ bonds ]
        N   C13
        N   C14
        N    O1
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
        N    C1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6    C7
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   C10
      C10  H101
      C10  H102
      C10   C11
      C11  H111
      C11  H112
      C11  H113

[ UDAOP ]
; n-Undecyl-N,N-Dimethylamine-Oxide protonated
  [ atoms ]
        N      NTL -0.5300   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
       O1      OHL -0.1700   1
      HO1      HOL  0.5000   1
       C1     CTL2 -0.1000   1
      H11       HL  0.2500   1
      H12       HL  0.2500   1
       C2     CTL2 -0.1800   2
      H21     HAL2  0.0900   2
      H22     HAL2  0.0900   2
       C3     CTL2 -0.1800   3
      H31     HAL2  0.0900   3
      H32     HAL2  0.0900   3
       C4     CTL2 -0.1800   4
      H41     HAL2  0.0900   4
      H42     HAL2  0.0900   4
       C5     CTL2 -0.1800   5
      H51     HAL2  0.0900   5
      H52     HAL2  0.0900   5
       C6     CTL2 -0.1800   6
      H61     HAL2  0.0900   6
      H62     HAL2  0.0900   6
       C7     CTL2 -0.1800   7
      H71     HAL2  0.0900   7
      H72     HAL2  0.0900   7
       C8     CTL2 -0.1800   8
      H81     HAL2  0.0900   8
      H82     HAL2  0.0900   8
       C9     CTL2 -0.1800   9
      H91     HAL2  0.0900   9
      H92     HAL2  0.0900   9
      C10     CTL2 -0.1800  10
     H101     HAL2  0.0900  10
     H102     HAL2  0.0900  10
      C11     CTL3 -0.2700  11
     H111     HAL3  0.0900  11
     H112     HAL3  0.0900  11
     H113     HAL3  0.0900  11
  [ bonds ]
        N   C13
        N   C14
        N    O1
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
        N    C1
       O1   HO1
       C1   H11
       C1   H12
       C1    C2
       C2   H21
       C2   H22
       C2    C3
       C3   H31
       C3   H32
       C3    C4
       C4   H41
       C4   H42
       C4    C5
       C5   H51
       C5   H52
       C5    C6
       C6   H61
       C6   H62
       C6    C7
       C7   H71
       C7   H72
       C7    C8
       C8   H81
       C8   H82
       C8    C9
       C9   H91
       C9   H92
       C9   C10
      C10  H101
      C10  H102
      C10   C11
      C11  H111
      C11  H112
      C11  H113

[ UFOS10 ]
; 10-Undecylenyl-1-phosphocholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C31     CTL2 -0.0800   2
      H1X     HAL2  0.0900   2
      H1Y     HAL2  0.0900   2
      C32     CTL2 -0.1800   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C33     CTL2 -0.1800   4
      H3X     HAL2  0.0900   4
      H3Y     HAL2  0.0900   4
      C34     CTL2 -0.1800   5
      H4X     HAL2  0.0900   5
      H4Y     HAL2  0.0900   5
      C35     CTL2 -0.1800   6
      H5X     HAL2  0.0900   6
      H5Y     HAL2  0.0900   6
      C36     CTL2 -0.1800   7
      H6X     HAL2  0.0900   7
      H6Y     HAL2  0.0900   7
      C37     CTL2 -0.1800   8
      H7X     HAL2  0.0900   8
      H7Y     HAL2  0.0900   8
      C38     CTL2 -0.1800   9
      H8X     HAL2  0.0900   9
      H8Y     HAL2  0.0900   9
      C39     CTL2 -0.1800  10
      H9X     HAL2  0.0900  10
      H9Y     HAL2  0.0900  10
     C310     CEL1 -0.1500  11
     H10X     HEL1  0.1500  11
     C311     CEL2 -0.4200  12
     H11X     HEL2  0.2100  12
     H11Y     HEL2  0.2100  12
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
      C31   H1X
      C31   H1Y
      C31   C32
      C31   O11
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C311  H11X
     C311  H11Y
     C310  C311

; residue topologies from file toppar_c36_jul22/stream/lipid/toppar_all36_lipid_ether.str

[ DHPCE ]
; 1,2-di-O-hexadecyl-sn-glycero-3-phosphocholine; ether lipid
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1300   3
       HS     HAL1  0.0100   3
      O21    OG301 -0.5600   3
      C21     CTL2  0.4000   3
      H1R     HAL2  0.0100   3
      H1S     HAL2  0.0100   3
      C22     CTL2 -0.1800   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0200   4
       HY     HAL2  0.0200   4
      O31    OG301 -0.5600   4
      C31     CTL2  0.4000   4
      H1X     HAL2  0.0200   4
      H1Y     HAL2  0.0200   4
      C32     CTL2 -0.1800   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CTL2 -0.1800  25
      H9X     HAL2  0.0900  25
      H9Y     HAL2  0.0900  25
     C310     CTL2 -0.1800  26
     H10X     HAL2  0.0900  26
     H10Y     HAL2  0.0900  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   H1R
      C21   H1S
      C21   C22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   H1X
      C31   H1Y
      C31   C32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z

[ DMPCE ]
; 2,3 dimyristoyl-D-glycero-1-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1300   3
       HS     HAL1  0.0100   3
      O21    OG301 -0.5600   3
      C21     CTL2  0.4000   3
      H1R     HAL2  0.0100   3
      H1S     HAL2  0.0100   3
      C22     CTL2 -0.1800   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0200   4
       HY     HAL2  0.0200   4
      O31    OG301 -0.5600   4
      C31     CTL2  0.4000   4
      H1X     HAL2  0.0200   4
      H1Y     HAL2  0.0200   4
      C32     CTL2 -0.1800   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL3 -0.2700  16
     H14R     HAL3  0.0900  16
     H14S     HAL3  0.0900  16
     H14T     HAL3  0.0900  16
      C33     CTL2 -0.1800  17
      H3X     HAL2  0.0900  17
      H3Y     HAL2  0.0900  17
      C34     CTL2 -0.1800  18
      H4X     HAL2  0.0900  18
      H4Y     HAL2  0.0900  18
      C35     CTL2 -0.1800  19
      H5X     HAL2  0.0900  19
      H5Y     HAL2  0.0900  19
      C36     CTL2 -0.1800  20
      H6X     HAL2  0.0900  20
      H6Y     HAL2  0.0900  20
      C37     CTL2 -0.1800  21
      H7X     HAL2  0.0900  21
      H7Y     HAL2  0.0900  21
      C38     CTL2 -0.1800  22
      H8X     HAL2  0.0900  22
      H8Y     HAL2  0.0900  22
      C39     CTL2 -0.1800  23
      H9X     HAL2  0.0900  23
      H9Y     HAL2  0.0900  23
     C310     CTL2 -0.1800  24
     H10X     HAL2  0.0900  24
     H10Y     HAL2  0.0900  24
     C311     CTL2 -0.1800  25
     H11X     HAL2  0.0900  25
     H11Y     HAL2  0.0900  25
     C312     CTL2 -0.1800  26
     H12X     HAL2  0.0900  26
     H12Y     HAL2  0.0900  26
     C313     CTL2 -0.1800  27
     H13X     HAL2  0.0900  27
     H13Y     HAL2  0.0900  27
     C314     CTL3 -0.2700  28
     H14X     HAL3  0.0900  28
     H14Y     HAL3  0.0900  28
     H14Z     HAL3  0.0900  28
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   H1R
      C21   H1S
      C21   C22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   H1X
      C31   H1Y
      C31   C32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z

[ DMPEE ]
; 2,3 dimyristoyl-D-glycero-1-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1300   3
       HS     HAL1  0.0100   3
      O21    OG301 -0.5600   3
      C21     CTL2  0.4000   3
      H1R     HAL2  0.0100   3
      H1S     HAL2  0.0100   3
      C22     CTL2 -0.1800   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0200   4
       HY     HAL2  0.0200   4
      O31    OG301 -0.5600   4
      C31     CTL2  0.4000   4
      H1X     HAL2  0.0200   4
      H1Y     HAL2  0.0200   4
      C32     CTL2 -0.1800   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL3 -0.2700  16
     H14R     HAL3  0.0900  16
     H14S     HAL3  0.0900  16
     H14T     HAL3  0.0900  16
      C33     CTL2 -0.1800  17
      H3X     HAL2  0.0900  17
      H3Y     HAL2  0.0900  17
      C34     CTL2 -0.1800  18
      H4X     HAL2  0.0900  18
      H4Y     HAL2  0.0900  18
      C35     CTL2 -0.1800  19
      H5X     HAL2  0.0900  19
      H5Y     HAL2  0.0900  19
      C36     CTL2 -0.1800  20
      H6X     HAL2  0.0900  20
      H6Y     HAL2  0.0900  20
      C37     CTL2 -0.1800  21
      H7X     HAL2  0.0900  21
      H7Y     HAL2  0.0900  21
      C38     CTL2 -0.1800  22
      H8X     HAL2  0.0900  22
      H8Y     HAL2  0.0900  22
      C39     CTL2 -0.1800  23
      H9X     HAL2  0.0900  23
      H9Y     HAL2  0.0900  23
     C310     CTL2 -0.1800  24
     H10X     HAL2  0.0900  24
     H10Y     HAL2  0.0900  24
     C311     CTL2 -0.1800  25
     H11X     HAL2  0.0900  25
     H11Y     HAL2  0.0900  25
     C312     CTL2 -0.1800  26
     H12X     HAL2  0.0900  26
     H12Y     HAL2  0.0900  26
     C313     CTL2 -0.1800  27
     H13X     HAL2  0.0900  27
     H13Y     HAL2  0.0900  27
     C314     CTL3 -0.2700  28
     H14X     HAL3  0.0900  28
     H14Y     HAL3  0.0900  28
     H14Z     HAL3  0.0900  28
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   H1R
      C21   H1S
      C21   C22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   H1X
      C31   H1Y
      C31   C32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z

[ DOPCE ]
; 2,3-dioleoyl-D-glycero-1-phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1300   3
       HS     HAL1  0.0100   3
      O21    OG301 -0.5600   3
      C21     CTL2  0.4000   3
      H1R     HAL2  0.0100   3
      H1S     HAL2  0.0100   3
      C22     CTL2 -0.1800   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0200   4
       HY     HAL2  0.0200   4
      O31    OG301 -0.5600   4
      C31     CTL2  0.4000   4
      H1X     HAL2  0.0200   4
      H1Y     HAL2  0.0200   4
      C32     CTL2 -0.1800   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   H1R
      C21   H1S
      C21   C22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   H1X
      C31   H1Y
      C31   C32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z

[ DOPEE ]
; 2,3-dioleoyl-D-glycero-1-phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1300   3
       HS     HAL1  0.0100   3
      O21    OG301 -0.5600   3
      C21     CTL2  0.4000   3
      H1R     HAL2  0.0100   3
      H1S     HAL2  0.0100   3
      C22     CTL2 -0.1800   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0200   4
       HY     HAL2  0.0200   4
      O31    OG301 -0.5600   4
      C31     CTL2  0.4000   4
      H1X     HAL2  0.0200   4
      H1Y     HAL2  0.0200   4
      C32     CTL2 -0.1800   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   H1R
      C21   H1S
      C21   C22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   H1X
      C31   H1Y
      C31   C32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z

[ DPPEE ]
; 2,3 dipalmitoyl-D-glycero-1-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1300   3
       HS     HAL1  0.0100   3
      O21    OG301 -0.5600   3
      C21     CTL2  0.4000   3
      H1R     HAL2  0.0100   3
      H1S     HAL2  0.0100   3
      C22     CTL2 -0.1800   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0200   4
       HY     HAL2  0.0200   4
      O31    OG301 -0.5600   4
      C31     CTL2  0.4000   4
      H1X     HAL2  0.0200   4
      H1Y     HAL2  0.0200   4
      C32     CTL2 -0.1800   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CTL2 -0.1800  25
      H9X     HAL2  0.0900  25
      H9Y     HAL2  0.0900  25
     C310     CTL2 -0.1800  26
     H10X     HAL2  0.0900  26
     H10Y     HAL2  0.0900  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   H1R
      C21   H1S
      C21   C22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   H1X
      C31   H1Y
      C31   C32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z

[ POPCE ]
; 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1300   3
       HS     HAL1  0.0100   3
      O21    OG301 -0.5600   3
      C21     CTL2  0.4000   3
      H1R     HAL2  0.0100   3
      H1S     HAL2  0.0100   3
      C22     CTL2 -0.1800   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0200   4
       HY     HAL2  0.0200   4
      O31    OG301 -0.5600   4
      C31     CTL2  0.4000   4
      H1X     HAL2  0.0200   4
      H1Y     HAL2  0.0200   4
      C32     CTL2 -0.1800   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H91     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H101     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL3 -0.2700  34
     H16X     HAL3  0.0900  34
     H16Y     HAL3  0.0900  34
     H16Z     HAL3  0.0900  34
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   H1R
      C21   H1S
      C21   C22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   H1X
      C31   H1Y
      C31   C32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z

[ POPEE ]
; 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1300   3
       HS     HAL1  0.0100   3
      O21    OG301 -0.5600   3
      C21     CTL2  0.4000   3
      H1R     HAL2  0.0100   3
      H1S     HAL2  0.0100   3
      C22     CTL2 -0.1800   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0200   4
       HY     HAL2  0.0200   4
      O31    OG301 -0.5600   4
      C31     CTL2  0.4000   4
      H1X     HAL2  0.0200   4
      H1Y     HAL2  0.0200   4
      C32     CTL2 -0.1800   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H91     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H101     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL3 -0.2700  34
     H16X     HAL3  0.0900  34
     H16Y     HAL3  0.0900  34
     H16Z     HAL3  0.0900  34
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   H1R
      C21   H1S
      C21   C22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   H1X
      C31   H1Y
      C31   C32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z

; residue topologies from file toppar_c36_jul22/stream/lipid/toppar_all36_lipid_inositol.str

[ DLIPI ]
; 1,2-dilinoleoyl-sn-glycero-3-phosphoinositol
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H10R     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H13R     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CEL1 -0.1500  31
      H9X     HEL1  0.1500  31
     C310     CEL1 -0.1500  32
     H10X     HEL1  0.1500  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CEL1 -0.1500  34
     H12X     HEL1  0.1500  34
     C313     CEL1 -0.1500  35
     H13X     HEL1  0.1500  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL2 -0.1800  38
     H16X     HAL2  0.0900  38
     H16Y     HAL2  0.0900  38
     C317     CTL2 -0.1800  39
     H17X     HAL2  0.0900  39
     H17Y     HAL2  0.0900  39
     C318     CTL3 -0.2700  40
     H18X     HAL3  0.0900  40
     H18Y     HAL3  0.0900  40
     H18Z     HAL3  0.0900  40
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI ]
; Di-myristoyl-inositol
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI13 ]
; Di-myristoyl-inositol-(3)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI14 ]
; Di-myristoyl-inositol-(4)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI15 ]
; Di-myristoyl-inositol-(5)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI24 ]
; Di-myristoyl-inositol-(4,5)-bisphosphate (PIP2) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI25 ]
; Di-myristoyl-inositol-(4,5)-bisphosphate (PIP2) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
       P4  OP42
       P4  OP43
       P4  OP44
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
       P5  OP52
       P5  OP53
       P5  OP54
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI2A ]
; Di-myristoyl-inositol-(3,5)-trisphosphate (PIP2) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI2B ]
; Di-myristoyl-inositol-(3,5)-bisphosphate (PIP2) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI2C ]
; Di-myristoyl-inositol-(3,4)-bisphosphate (PIP2) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI2D ]
; Di-myristoyl-inositol-(3,4)-bisphosphate (PIP2) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI33 ]
; Di-myristoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI34 ]
; Di-myristoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPI35 ]
; Di-myristoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161  0.0100   6
       H1     HCA1  0.0900   6
        P       PL  1.5000   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O11     OSLP -0.5700   6
      O12    OC30P -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CTL2 -0.1800  15
      H9R     HAL2  0.0900  15
      H9S     HAL2  0.0900  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL3 -0.2700  20
     H14R     HAL3  0.0900  20
     H14S     HAL3  0.0900  20
     H14T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL3 -0.2700  32
     H14X     HAL3  0.0900  32
     H14Y     HAL3  0.0900  32
     H14Z     HAL3  0.0900  32
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI ]
; 1-Palmitoyl-2-Linoleoyl-inositol
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI13 ]
; 1-Palmitoyl-2-Linoleoyl-inositol-(3)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI14 ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(4)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI15 ]
; 1-Palmitoyl-2-Linoleoyl-inositol-(5)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI24 ]
; 1-Palmitoyl-2-Linoleoyl-inositol-(4,5)-bisphosphate (PIP2) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI25 ]
; 1-Palmitoyl-2-Linoleoyl-inositol-(4,5)-bisphosphate (PIP2) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI2A ]
; 1-Palmitoyl-2-Linoleoyl-inositol-(3,5)-bisphosphate (PIP2) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI2B ]
; 1-Palmitoyl-2-Linoleoyl-inositol-(3,5)-bisphosphate (PIP2) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI2C ]
; 1-Palmitoyl-2-Linoleoyl-inositol-(3,4)-trisphosphate (PIP2) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI2D ]
; 1-Palmitoyl-2-Linoleoyl-inositol-(3,4)-bisphosphate (PIP2) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI33 ]
; 1-Palmitoyl-2-Linoleoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI34 ]
; 1-Palmitoyl-2-Linoleoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPI35 ]
; 1-Palmitoyl-2-Linoleoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI ]
; 1-Palmitoyl-2-Linolenoyl-inositol
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI13 ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(3)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI14 ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(4)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI15 ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(5)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI24 ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(4,5)-bisphosphate (PIP2) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI25 ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(4,5)-bisphosphate (PIP2) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI2A ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(3,5)-bisphosphate (PIP2) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI2B ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(3,5)-bisphosphate (PIP2) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI2C ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(3,4)-trisphosphate (PIP2) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI2D ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(3,4)-bisphosphate (PIP2) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI33 ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI34 ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PNPI35 ]
; 1-Palmitoyl-2-Linolenoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CEL1 -0.1500  18
     H121     HEL1  0.1500  18
     C213     CEL1 -0.1500  19
     H131     HEL1  0.1500  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CEL1 -0.1500  21
     H151     HEL1  0.1500  21
     C216     CEL1 -0.1500  22
     H161     HEL1  0.1500  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H121
     C212  C213
     C213  H131
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H151
     C215  C216
     C216  H161
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI ]
; 1-Palmitoyl-2-Oleoyl-inositol
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI13 ]
; 1-Palmitoyl-2-Oleoyl-inositol-(3)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI14 ]
; 1-Palmitoyl-2-Oleoyl-inositol-(4)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI15 ]
; 1-Palmitoyl-2-Oleoyl-inositol-(5)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI24 ]
; 1-Palmitoyl-2-Oleoyl-inositol-(4,5)-bisphosphate (PIP2) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI25 ]
; 1-Palmitoyl-2-Oleoyl-inositol-(4,5)-bisphosphate (PIP2) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI2A ]
; 1-Palmitoyl-2-Oleoyl-inositol-(3,5)-bisphosphate (PIP2) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI2B ]
; 1-Palmitoyl-2-Oleoyl-inositol-(3,5)-bisphosphate (PIP2) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI2C ]
; 1-Palmitoyl-2-Oleoyl-inositol-(3,4)-bisphosphate (PIP2) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI2D ]
; 1-Palmitoyl-2-Oleoyl-inositol-(3,4)-bisphosphate (PIP2) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI33 ]
; 1-Palmitoyl-2-Oleoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI34 ]
; 1-Palmitoyl-2-Oleoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPI35 ]
; 1-Palmitoyl-2-Oleoyl-inositol-(3,4,5)-trisphosphate (PIP3) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H91     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H101     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL3 -0.2700  24
     H18R     HAL3  0.0900  24
     H18S     HAL3  0.0900  24
     H18T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PYPI ]
; 1-palmitoyl-2-palmitoleoyl-sn-glycero-3-phosphoinositol
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CTL2 -0.1800  11
      H5R     HAL2  0.0900  11
      H5S     HAL2  0.0900  11
      C26     CTL2 -0.1800  12
      H6R     HAL2  0.0900  12
      H6S     HAL2  0.0900  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CTL2 -0.1800  14
      H8R     HAL2  0.0900  14
      H8S     HAL2  0.0900  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CEL1 -0.1500  16
     H10R     HEL1  0.1500  16
     C211     CTL2 -0.1800  17
     H11R     HAL2  0.0900  17
     H11S     HAL2  0.0900  17
     C212     CTL2 -0.1800  18
     H12R     HAL2  0.0900  18
     H12S     HAL2  0.0900  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CTL2 -0.1800  20
     H14R     HAL2  0.0900  20
     H14S     HAL2  0.0900  20
     C215     CTL2 -0.1800  21
     H15R     HAL2  0.0900  21
     H15S     HAL2  0.0900  21
     C216     CTL3 -0.2700  22
     H16R     HAL3  0.0900  22
     H16S     HAL3  0.0900  22
     H16T     HAL3  0.0900  22
      C33     CTL2 -0.1800  23
      H3X     HAL2  0.0900  23
      H3Y     HAL2  0.0900  23
      C34     CTL2 -0.1800  24
      H4X     HAL2  0.0900  24
      H4Y     HAL2  0.0900  24
      C35     CTL2 -0.1800  25
      H5X     HAL2  0.0900  25
      H5Y     HAL2  0.0900  25
      C36     CTL2 -0.1800  26
      H6X     HAL2  0.0900  26
      H6Y     HAL2  0.0900  26
      C37     CTL2 -0.1800  27
      H7X     HAL2  0.0900  27
      H7Y     HAL2  0.0900  27
      C38     CTL2 -0.1800  28
      H8X     HAL2  0.0900  28
      H8Y     HAL2  0.0900  28
      C39     CTL2 -0.1800  29
      H9X     HAL2  0.0900  29
      H9Y     HAL2  0.0900  29
     C310     CTL2 -0.1800  30
     H10X     HAL2  0.0900  30
     H10Y     HAL2  0.0900  30
     C311     CTL2 -0.1800  31
     H11X     HAL2  0.0900  31
     H11Y     HAL2  0.0900  31
     C312     CTL2 -0.1800  32
     H12X     HAL2  0.0900  32
     H12Y     HAL2  0.0900  32
     C313     CTL2 -0.1800  33
     H13X     HAL2  0.0900  33
     H13Y     HAL2  0.0900  33
     C314     CTL2 -0.1800  34
     H14X     HAL2  0.0900  34
     H14Y     HAL2  0.0900  34
     C315     CTL2 -0.1800  35
     H15X     HAL2  0.0900  35
     H15Y     HAL2  0.0900  35
     C316     CTL3 -0.2700  36
     H16X     HAL3  0.0900  36
     H16Y     HAL3  0.0900  36
     H16Z     HAL3  0.0900  36
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI ]
; Phosphatidylinositol
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI13 ]
; Phosphatidylinositol-(3)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI14 ]
; Phosphatidylinositol-(4)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI15 ]
; Phosphatidylinositol-(5)-phosphate (PIP1)
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI24 ]
; Phosphatidylinositol-(4,5)-bisphosphate (PIP2) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI25 ]
; Phosphatidylinositol-(4,5)-bisphosphate (PIP2) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.1400   2
       H3     HCA1  0.0900   2
       O3    OC311 -0.6500   2
      HO3     HCP1  0.4200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3   HO3
      C13   C14
      C14    H4
      C14    O4
       O4    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
     OP42    P4
     OP43    P4
     OP44    P4
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI2A ]
; Phosphatidylinositol-(3,5)-bisphosphate (PIP2) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI2B ]
; Phosphatidylinositol-(3,5)-bisphosphate (PIP2) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.1400   3
       H4     HCA1  0.0900   3
       O4    OC311 -0.6500   3
      HO4     HCP1  0.4200   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4   HO4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI2C ]
; Phosphatidylinositol-(3,4)-bisphosphate (PIP2) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI2D ]
; Phosphatidylinositol-(3,4)-bisphosphate (PIP2) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161  0.1400   4
       H5     HCA1  0.0900   4
       O5    OC311 -0.6500   4
      HO5     HCP1  0.4200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5   HO5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI33 ]
; Phosphatidylinositol-(3,4,5)-trisphosphate (PIP3) with protonation on P3
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161  0.0100   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.6200   2
       P3       PC  1.5000   2
     OP32    OC312 -0.6800   2
     HP32     HCP1  0.3400   2
     OP33    OC2DP -0.8200   2
     OP34    OC2DP -0.8200   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
     OP32  HP32
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI34 ]
; Phosphatidylinositol-(3,4,5)-trisphosphate (PIP3) with protonation on P4
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161  0.0100   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.6200   3
       P4       PC  1.5000   3
     OP42    OC312 -0.6800   3
     HP42     HCP1  0.3400   3
     OP43    OC2DP -0.8200   3
     OP44    OC2DP -0.8200   3
      C15   CC3161 -0.0900   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.4000   4
       P5       PC  1.1000   4
     OP52    OC2DP -0.9000   4
     OP53    OC2DP -0.9000   4
     OP54    OC2DP -0.9000   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
     OP42  HP42
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPI35 ]
; Phosphatidylinositol-(3,4,5)-trisphosphate (PIP3) with protonation on P5
  [ atoms ]
      C12   CC3161  0.1400   1
       H2     HCA1  0.0900   1
       O2    OC311 -0.6500   1
      HO2     HCP1  0.4200   1
      C13   CC3161 -0.0900   2
       H3     HCA1  0.0900   2
       O3    OC30P -0.4000   2
       P3       PC  1.1000   2
     OP32    OC2DP -0.9000   2
     OP33    OC2DP -0.9000   2
     OP34    OC2DP -0.9000   2
      C14   CC3161 -0.0900   3
       H4     HCA1  0.0900   3
       O4    OC30P -0.4000   3
       P4       PC  1.1000   3
     OP42    OC2DP -0.9000   3
     OP43    OC2DP -0.9000   3
     OP44    OC2DP -0.9000   3
      C15   CC3161  0.0100   4
       H5     HCA1  0.0900   4
       O5    OC30P -0.6200   4
       P5       PC  1.5000   4
     OP52    OC312 -0.6800   4
     HP52     HCP1  0.3400   4
     OP53    OC2DP -0.8200   4
     OP54    OC2DP -0.8200   4
      C16   CC3161  0.1400   5
       H6     HCA1  0.0900   5
       O6    OC311 -0.6500   5
      HO6     HCP1  0.4200   5
      C11   CC3161 -0.0800   6
       H1     HCA1  0.0900   6
        P       PL  1.5900   6
      O13      O2L -0.7800   6
      O14      O2L -0.7800   6
      O12    OC30P -0.5700   6
      O11     OSLP -0.5700   6
       C1     CTL2 -0.0800   6
       HA     HAL2  0.0900   6
       HB     HAL2  0.0900   6
       C2     CTL1  0.1700   7
       HS     HAL1  0.0900   7
      O21      OSL -0.4900   7
      C21       CL  0.9000   7
      O22      OBL -0.6300   7
      C22     CTL2 -0.2200   7
      H2R     HAL2  0.0900   7
      H2S     HAL2  0.0900   7
       C3     CTL2  0.0800   8
       HX     HAL2  0.0900   8
       HY     HAL2  0.0900   8
      O31      OSL -0.4900   8
      C31       CL  0.9000   8
      O32      OBL -0.6300   8
      C32     CTL2 -0.2200   8
      H2X     HAL2  0.0900   8
      H2Y     HAL2  0.0900   8
      C23     CTL2 -0.1800   9
      H3R     HAL2  0.0900   9
      H3S     HAL2  0.0900   9
      C24     CTL2 -0.1800  10
      H4R     HAL2  0.0900  10
      H4S     HAL2  0.0900  10
      C25     CEL1 -0.1500  11
      H5R     HEL1  0.1500  11
      C26     CEL1 -0.1500  12
      H6R     HEL1  0.1500  12
      C27     CTL2 -0.1800  13
      H7R     HAL2  0.0900  13
      H7S     HAL2  0.0900  13
      C28     CEL1 -0.1500  14
      H8R     HEL1  0.1500  14
      C29     CEL1 -0.1500  15
      H9R     HEL1  0.1500  15
     C210     CTL2 -0.1800  16
     H10R     HAL2  0.0900  16
     H10S     HAL2  0.0900  16
     C211     CEL1 -0.1500  17
     H11R     HEL1  0.1500  17
     C212     CEL1 -0.1500  18
     H12R     HEL1  0.1500  18
     C213     CTL2 -0.1800  19
     H13R     HAL2  0.0900  19
     H13S     HAL2  0.0900  19
     C214     CEL1 -0.1500  20
     H14R     HEL1  0.1500  20
     C215     CEL1 -0.1500  21
     H15R     HEL1  0.1500  21
     C216     CTL2 -0.1800  22
     H16R     HAL2  0.0900  22
     H16S     HAL2  0.0900  22
     C217     CTL2 -0.1800  23
     H17R     HAL2  0.0900  23
     H17S     HAL2  0.0900  23
     C218     CTL2 -0.1800  24
     H18R     HAL2  0.0900  24
     H18S     HAL2  0.0900  24
     C219     CTL2 -0.1800  25
     H19R     HAL2  0.0900  25
     H19S     HAL2  0.0900  25
     C220     CTL3 -0.2700  26
     H20R     HAL3  0.0900  26
     H20S     HAL3  0.0900  26
     H20T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CTL2 -0.1800  39
     H15X     HAL2  0.0900  39
     H15Y     HAL2  0.0900  39
     C316     CTL2 -0.1800  40
     H16X     HAL2  0.0900  40
     H16Y     HAL2  0.0900  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL3 -0.2700  42
     H18X     HAL3  0.0900  42
     H18Y     HAL3  0.0900  42
     H18Z     HAL3  0.0900  42
  [ bonds ]
      C11    H1
      C11   C16
      C11   C12
      C11   O12
      C12    H2
      C12    O2
       O2   HO2
      C12   C13
      C13    H3
      C13    O3
       O3    P3
      C13   C14
      C14    H4
      C14    O4
     OP32    P3
     OP33    P3
     OP34    P3
       O4    P4
     OP42    P4
     OP43    P4
     OP44    P4
      C14   C15
      C15    H5
      C15   C16
      C16    H6
      C16    O6
       O6   HO6
      C15    O5
       O5    P5
     OP52    P5
     OP53    P5
     OP54    P5
     OP52  HP52
      O12     P
        P   O11
        P   O13
        P   O14
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

; residue topologies from file toppar_c36_jul22/stream/lipid/toppar_all36_lipid_lps.str

[ ABLIPA ]
; Acinetobacter baumannii lipid A type 1
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.8600  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.1800  11
     H82S     HAL2  0.0900  11
     H82R     HAL2  0.0900  11
      C83     CTL2 -0.1800  12
     H83R     HAL2  0.0900  12
     H83S     HAL2  0.0900  12
      C84     CTL2 -0.1800  13
     H84R     HAL2  0.0900  13
     H84S     HAL2  0.0900  13
      C85     CTL2 -0.1800  14
     H85R     HAL2  0.0900  14
     H85S     HAL2  0.0900  14
      C86     CTL2 -0.1800  15
     H86R     HAL2  0.0900  15
     H86S     HAL2  0.0900  15
      C87     CTL2 -0.1800  16
     H87R     HAL2  0.0900  16
     H87S     HAL2  0.0900  16
      C88     CTL2 -0.1800  17
     H88R     HAL2  0.0900  17
     H88S     HAL2  0.0900  17
      C89     CTL2 -0.1800  18
     H89R     HAL2  0.0900  18
     H89S     HAL2  0.0900  18
     C810     CTL2 -0.1800  19
    H810R     HAL2  0.0900  19
    H810S     HAL2  0.0900  19
     C811     CTL2 -0.1800  20
    H811R     HAL2  0.0900  20
    H811S     HAL2  0.0900  20
     C812     CTL3 -0.2700  21
    H812R     HAL3  0.0900  21
    H812S     HAL3  0.0900  21
    H812T     HAL3  0.0900  21
      C74     CTL2 -0.1800  22
     H74R     HAL2  0.0900  22
     H74S     HAL2  0.0900  22
      C75     CTL2 -0.1800  23
     H75R     HAL2  0.0900  23
     H75S     HAL2  0.0900  23
      C76     CTL2 -0.1800  24
     H76R     HAL2  0.0900  24
     H76S     HAL2  0.0900  24
      C77     CTL2 -0.1800  25
     H77R     HAL2  0.0900  25
     H77S     HAL2  0.0900  25
      C78     CTL2 -0.1800  26
     H78R     HAL2  0.0900  26
     H78S     HAL2  0.0900  26
      C79     CTL2 -0.1800  27
     H79R     HAL2  0.0900  27
     H79S     HAL2  0.0900  27
     C710     CTL2 -0.1800  28
    H710R     HAL2  0.0900  28
    H710S     HAL2  0.0900  28
     C711     CTL2 -0.1800  29
    H711R     HAL2  0.0900  29
    H711S     HAL2  0.0900  29
     C712     CTL3 -0.2700  30
    H712R     HAL3  0.0900  30
    H712S     HAL3  0.0900  30
    H712T     HAL3  0.0900  30
      C51    CC2O1  0.5500  31
      O51    OC2D1 -0.5500  31
      C52     CTL2 -0.1800  32
     H52R     HAL2  0.0900  32
     H52S     HAL2  0.0900  32
      C53     CTL1  0.1700  33
     H53R     HAL1  0.0900  33
      O53      OSL -0.4900  33
      C61       CL  0.8600  33
      O61      OBL -0.6300  33
      C62     CTL1  0.1400  33
     H62S     HAL1  0.0900  33
      O62      OH1 -0.6600  33
     HO62        H  0.4300  33
      C63     CTL2 -0.1800  34
     H63R     HAL2  0.0900  34
     H63S     HAL2  0.0900  34
      C64     CTL2 -0.1800  35
     H64R     HAL2  0.0900  35
     H64S     HAL2  0.0900  35
      C65     CTL2 -0.1800  36
     H65R     HAL2  0.0900  36
     H65S     HAL2  0.0900  36
      C66     CTL2 -0.1800  37
     H66R     HAL2  0.0900  37
     H66S     HAL2  0.0900  37
      C67     CTL2 -0.1800  38
     H67R     HAL2  0.0900  38
     H67S     HAL2  0.0900  38
      C68     CTL2 -0.1800  39
     H68R     HAL2  0.0900  39
     H68S     HAL2  0.0900  39
      C69     CTL2 -0.1800  40
     H69R     HAL2  0.0900  40
     H69S     HAL2  0.0900  40
     C610     CTL2 -0.1800  41
    H610R     HAL2  0.0900  41
    H610S     HAL2  0.0900  41
     C611     CTL2 -0.1800  42
    H611R     HAL2  0.0900  42
    H611S     HAL2  0.0900  42
     C612     CTL3 -0.2700  43
    H612R     HAL3  0.0900  43
    H612S     HAL3  0.0900  43
    H612T     HAL3  0.0900  43
      C54     CTL2 -0.1800  44
     H54R     HAL2  0.0900  44
     H54S     HAL2  0.0900  44
      C55     CTL2 -0.1800  45
     H55R     HAL2  0.0900  45
     H55S     HAL2  0.0900  45
      C56     CTL2 -0.1800  46
     H56R     HAL2  0.0900  46
     H56S     HAL2  0.0900  46
      C57     CTL2 -0.1800  47
     H57R     HAL2  0.0900  47
     H57S     HAL2  0.0900  47
      C58     CTL2 -0.1800  48
     H58R     HAL2  0.0900  48
     H58S     HAL2  0.0900  48
      C59     CTL2 -0.1800  49
     H59R     HAL2  0.0900  49
     H59S     HAL2  0.0900  49
     C510     CTL2 -0.1800  50
    H510R     HAL2  0.0900  50
    H510S     HAL2  0.0900  50
     C511     CTL2 -0.1800  51
    H511R     HAL2  0.0900  51
    H511S     HAL2  0.0900  51
     C512     CTL2 -0.1800  52
    H512R     HAL2  0.0900  52
    H512S     HAL2  0.0900  52
     C513     CTL2 -0.1800  53
    H513R     HAL2  0.0900  53
    H513S     HAL2  0.0900  53
     C514     CTL3 -0.2700  54
    H514R     HAL3  0.0900  54
    H514S     HAL3  0.0900  54
    H514T     HAL3  0.0900  54
      C33     CTL1  0.1400  55
     H33R     HAL1  0.0900  55
      O33      OH1 -0.6600  55
     HO33        H  0.4300  55
      C34     CTL2 -0.1800  56
     H34R     HAL2  0.0900  56
     H34S     HAL2  0.0900  56
      C35     CTL2 -0.1800  57
     H35R     HAL2  0.0900  57
     H35S     HAL2  0.0900  57
      C36     CTL2 -0.1800  58
     H36R     HAL2  0.0900  58
     H36S     HAL2  0.0900  58
      C37     CTL2 -0.1800  59
     H37R     HAL2  0.0900  59
     H37S     HAL2  0.0900  59
      C38     CTL2 -0.1800  60
     H38R     HAL2  0.0900  60
     H38S     HAL2  0.0900  60
      C39     CTL2 -0.1800  61
     H39R     HAL2  0.0900  61
     H39S     HAL2  0.0900  61
     C310     CTL2 -0.1800  62
    H310R     HAL2  0.0900  62
    H310S     HAL2  0.0900  62
     C311     CTL2 -0.1800  63
    H311R     HAL2  0.0900  63
    H311S     HAL2  0.0900  63
     C312     CTL3 -0.2700  64
    H312R     HAL3  0.0900  64
    H312S     HAL3  0.0900  64
    H312T     HAL3  0.0900  64
      C11    CC2O1  0.5500  65
      O11    OC2D1 -0.5500  65
      C12     CTL2 -0.1800  66
     H12R     HAL2  0.0900  66
     H12S     HAL2  0.0900  66
      C13     CTL1  0.1700  67
     H13R     HAL1  0.0900  67
      O13      OSL -0.4900  67
      C21       CL  0.8600  67
      O21      OBL -0.6300  67
      C22     CTL2 -0.1800  68
     H22S     HAL2  0.0900  68
     H22R     HAL2  0.0900  68
      C23     CTL2 -0.1800  69
     H23R     HAL2  0.0900  69
     H23S     HAL2  0.0900  69
      C24     CTL2 -0.1800  70
     H24R     HAL2  0.0900  70
     H24S     HAL2  0.0900  70
      C25     CTL2 -0.1800  71
     H25R     HAL2  0.0900  71
     H25S     HAL2  0.0900  71
      C26     CTL2 -0.1800  72
     H26R     HAL2  0.0900  72
     H26S     HAL2  0.0900  72
      C27     CTL2 -0.1800  73
     H27R     HAL2  0.0900  73
     H27S     HAL2  0.0900  73
      C28     CTL2 -0.1800  74
     H28R     HAL2  0.0900  74
     H28S     HAL2  0.0900  74
      C29     CTL2 -0.1800  75
     H29R     HAL2  0.0900  75
     H29S     HAL2  0.0900  75
     C210     CTL2 -0.1800  76
    H210R     HAL2  0.0900  76
    H210S     HAL2  0.0900  76
     C211     CTL2 -0.1800  77
    H211R     HAL2  0.0900  77
    H211S     HAL2  0.0900  77
     C212     CTL3 -0.2700  78
    H212R     HAL3  0.0900  78
    H212S     HAL3  0.0900  78
    H212T     HAL3  0.0900  78
      C14     CTL2 -0.1800  79
     H14R     HAL2  0.0900  79
     H14S     HAL2  0.0900  79
      C15     CTL2 -0.1800  80
     H15R     HAL2  0.0900  80
     H15S     HAL2  0.0900  80
      C16     CTL2 -0.1800  81
     H16R     HAL2  0.0900  81
     H16S     HAL2  0.0900  81
      C17     CTL2 -0.1800  82
     H17R     HAL2  0.0900  82
     H17S     HAL2  0.0900  82
      C18     CTL2 -0.1800  83
     H18R     HAL2  0.0900  83
     H18S     HAL2  0.0900  83
      C19     CTL2 -0.1800  84
     H19R     HAL2  0.0900  84
     H19S     HAL2  0.0900  84
     C110     CTL2 -0.1800  85
    H110R     HAL2  0.0900  85
    H110S     HAL2  0.0900  85
     C111     CTL2 -0.1800  86
    H111R     HAL2  0.0900  86
    H111S     HAL2  0.0900  86
     C112     CTL2 -0.1800  87
    H112R     HAL2  0.0900  87
    H112S     HAL2  0.0900  87
     C113     CTL2 -0.1800  88
    H113R     HAL2  0.0900  88
    H113S     HAL2  0.0900  88
     C114     CTL3 -0.2700  89
    H114R     HAL3  0.0900  89
    H114S     HAL3  0.0900  89
    H114T     HAL3  0.0900  89
  [ bonds ]
      C81   O81
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84  H84S
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812 H812T
      O71   C71
      C71   C72
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C74  H74S
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      O61   C61
      C61   O53
      C61   C62
      C62   O62
      C62  H62S
      O62  HO62
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      O51   C51
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      O31   C31
      C31   C32
      C32  H32R
      C32  H32S
      O33  HO33
      C32   C33
      C33  H33R
      C33   O33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212 H212T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      CB3   OB3
      OB3   C71
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ ABLIPB ]
; Acinetobacter baumannii lipid A type 2
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.8600  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.1800  11
     H82S     HAL2  0.0900  11
     H82R     HAL2  0.0900  11
      C83     CTL2 -0.1800  12
     H83R     HAL2  0.0900  12
     H83S     HAL2  0.0900  12
      C84     CTL2 -0.1800  13
     H84R     HAL2  0.0900  13
     H84S     HAL2  0.0900  13
      C85     CTL2 -0.1800  14
     H85R     HAL2  0.0900  14
     H85S     HAL2  0.0900  14
      C86     CTL2 -0.1800  15
     H86R     HAL2  0.0900  15
     H86S     HAL2  0.0900  15
      C87     CTL2 -0.1800  16
     H87R     HAL2  0.0900  16
     H87S     HAL2  0.0900  16
      C88     CTL2 -0.1800  17
     H88R     HAL2  0.0900  17
     H88S     HAL2  0.0900  17
      C89     CTL2 -0.1800  18
     H89R     HAL2  0.0900  18
     H89S     HAL2  0.0900  18
     C810     CTL2 -0.1800  19
    H810R     HAL2  0.0900  19
    H810S     HAL2  0.0900  19
     C811     CTL2 -0.1800  20
    H811R     HAL2  0.0900  20
    H811S     HAL2  0.0900  20
     C812     CTL3 -0.2700  21
    H812R     HAL3  0.0900  21
    H812S     HAL3  0.0900  21
    H812T     HAL3  0.0900  21
      C74     CTL2 -0.1800  22
     H74R     HAL2  0.0900  22
     H74S     HAL2  0.0900  22
      C75     CTL2 -0.1800  23
     H75R     HAL2  0.0900  23
     H75S     HAL2  0.0900  23
      C76     CTL2 -0.1800  24
     H76R     HAL2  0.0900  24
     H76S     HAL2  0.0900  24
      C77     CTL2 -0.1800  25
     H77R     HAL2  0.0900  25
     H77S     HAL2  0.0900  25
      C78     CTL2 -0.1800  26
     H78R     HAL2  0.0900  26
     H78S     HAL2  0.0900  26
      C79     CTL2 -0.1800  27
     H79R     HAL2  0.0900  27
     H79S     HAL2  0.0900  27
     C710     CTL2 -0.1800  28
    H710R     HAL2  0.0900  28
    H710S     HAL2  0.0900  28
     C711     CTL2 -0.1800  29
    H711R     HAL2  0.0900  29
    H711S     HAL2  0.0900  29
     C712     CTL3 -0.2700  30
    H712R     HAL3  0.0900  30
    H712S     HAL3  0.0900  30
    H712T     HAL3  0.0900  30
      C51    CC2O1  0.5500  31
      O51    OC2D1 -0.5500  31
      C52     CTL2 -0.1800  32
     H52R     HAL2  0.0900  32
     H52S     HAL2  0.0900  32
      C53     CTL1  0.1700  33
     H53R     HAL1  0.0900  33
      O53      OSL -0.4900  33
      C61       CL  0.8600  33
      O61      OBL -0.6300  33
      C62     CTL1  0.1400  33
     H62S     HAL1  0.0900  33
      O62      OH1 -0.6600  33
     HO62        H  0.4300  33
      C63     CTL2 -0.1800  34
     H63R     HAL2  0.0900  34
     H63S     HAL2  0.0900  34
      C64     CTL2 -0.1800  35
     H64R     HAL2  0.0900  35
     H64S     HAL2  0.0900  35
      C65     CTL2 -0.1800  36
     H65R     HAL2  0.0900  36
     H65S     HAL2  0.0900  36
      C66     CTL2 -0.1800  37
     H66R     HAL2  0.0900  37
     H66S     HAL2  0.0900  37
      C67     CTL2 -0.1800  38
     H67R     HAL2  0.0900  38
     H67S     HAL2  0.0900  38
      C68     CTL2 -0.1800  39
     H68R     HAL2  0.0900  39
     H68S     HAL2  0.0900  39
      C69     CTL2 -0.1800  40
     H69R     HAL2  0.0900  40
     H69S     HAL2  0.0900  40
     C610     CTL2 -0.1800  41
    H610R     HAL2  0.0900  41
    H610S     HAL2  0.0900  41
     C611     CTL2 -0.1800  42
    H611R     HAL2  0.0900  42
    H611S     HAL2  0.0900  42
     C612     CTL3 -0.2700  43
    H612R     HAL3  0.0900  43
    H612S     HAL3  0.0900  43
    H612T     HAL3  0.0900  43
      C54     CTL2 -0.1800  44
     H54R     HAL2  0.0900  44
     H54S     HAL2  0.0900  44
      C55     CTL2 -0.1800  45
     H55R     HAL2  0.0900  45
     H55S     HAL2  0.0900  45
      C56     CTL2 -0.1800  46
     H56R     HAL2  0.0900  46
     H56S     HAL2  0.0900  46
      C57     CTL2 -0.1800  47
     H57R     HAL2  0.0900  47
     H57S     HAL2  0.0900  47
      C58     CTL2 -0.1800  48
     H58R     HAL2  0.0900  48
     H58S     HAL2  0.0900  48
      C59     CTL2 -0.1800  49
     H59R     HAL2  0.0900  49
     H59S     HAL2  0.0900  49
     C510     CTL2 -0.1800  50
    H510R     HAL2  0.0900  50
    H510S     HAL2  0.0900  50
     C511     CTL2 -0.1800  51
    H511R     HAL2  0.0900  51
    H511S     HAL2  0.0900  51
     C512     CTL2 -0.1800  52
    H512R     HAL2  0.0900  52
    H512S     HAL2  0.0900  52
     C513     CTL2 -0.1800  53
    H513R     HAL2  0.0900  53
    H513S     HAL2  0.0900  53
     C514     CTL3 -0.2700  54
    H514R     HAL3  0.0900  54
    H514S     HAL3  0.0900  54
    H514T     HAL3  0.0900  54
      C33     CTL1  0.1400  55
     H33R     HAL1  0.0900  55
      O33      OH1 -0.6600  55
     HO33        H  0.4300  55
      C34     CTL2 -0.1800  56
     H34R     HAL2  0.0900  56
     H34S     HAL2  0.0900  56
      C35     CTL2 -0.1800  57
     H35R     HAL2  0.0900  57
     H35S     HAL2  0.0900  57
      C36     CTL2 -0.1800  58
     H36R     HAL2  0.0900  58
     H36S     HAL2  0.0900  58
      C37     CTL2 -0.1800  59
     H37R     HAL2  0.0900  59
     H37S     HAL2  0.0900  59
      C38     CTL2 -0.1800  60
     H38R     HAL2  0.0900  60
     H38S     HAL2  0.0900  60
      C39     CTL2 -0.1800  61
     H39R     HAL2  0.0900  61
     H39S     HAL2  0.0900  61
     C310     CTL2 -0.1800  62
    H310R     HAL2  0.0900  62
    H310S     HAL2  0.0900  62
     C311     CTL2 -0.1800  63
    H311R     HAL2  0.0900  63
    H311S     HAL2  0.0900  63
     C312     CTL3 -0.2700  64
    H312R     HAL3  0.0900  64
    H312S     HAL3  0.0900  64
    H312T     HAL3  0.0900  64
      C11    CC2O1  0.5500  65
      O11    OC2D1 -0.5500  65
      C12     CTL2 -0.1800  66
     H12R     HAL2  0.0900  66
     H12S     HAL2  0.0900  66
      C13     CTL1  0.1400  67
     H13R     HAL1  0.0900  67
      O13      OH1 -0.6600  67
     HO13        H  0.4300  67
      C14     CTL2 -0.1800  68
     H14R     HAL2  0.0900  68
     H14S     HAL2  0.0900  68
      C15     CTL2 -0.1800  69
     H15R     HAL2  0.0900  69
     H15S     HAL2  0.0900  69
      C16     CTL2 -0.1800  70
     H16R     HAL2  0.0900  70
     H16S     HAL2  0.0900  70
      C17     CTL2 -0.1800  71
     H17R     HAL2  0.0900  71
     H17S     HAL2  0.0900  71
      C18     CTL2 -0.1800  72
     H18R     HAL2  0.0900  72
     H18S     HAL2  0.0900  72
      C19     CTL2 -0.1800  73
     H19R     HAL2  0.0900  73
     H19S     HAL2  0.0900  73
     C110     CTL2 -0.1800  74
    H110R     HAL2  0.0900  74
    H110S     HAL2  0.0900  74
     C111     CTL2 -0.1800  75
    H111R     HAL2  0.0900  75
    H111S     HAL2  0.0900  75
     C112     CTL2 -0.1800  76
    H112R     HAL2  0.0900  76
    H112S     HAL2  0.0900  76
     C113     CTL2 -0.1800  77
    H113R     HAL2  0.0900  77
    H113S     HAL2  0.0900  77
     C114     CTL3 -0.2700  78
    H114R     HAL3  0.0900  78
    H114S     HAL3  0.0900  78
    H114T     HAL3  0.0900  78
  [ bonds ]
      C81   O81
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84  H84S
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812 H812T
      O71   C71
      C71   C72
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C74  H74S
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      O61   C61
      C61   O53
      C61   C62
      C62   O62
      C62  H62S
      O62  HO62
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      O51   C51
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      O31   C31
      C31   C32
      C32  H32R
      C32  H32S
      O33  HO33
      C32   C33
      C33  H33R
      C33   O33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13  H13R
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      CB3   OB3
      OB3   C71
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ BCLIPA ]
; Burkholderia cepacia lipid A type 1
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1400  10
     H73R     HAL1  0.0900  10
      O73      OH1 -0.6600  10
     HO73        H  0.4300  10
      C74     CTL2 -0.1800  11
     H74R     HAL2  0.0900  11
     H74S     HAL2  0.0900  11
      C75     CTL2 -0.1800  12
     H75R     HAL2  0.0900  12
     H75S     HAL2  0.0900  12
      C76     CTL2 -0.1800  13
     H76R     HAL2  0.0900  13
     H76S     HAL2  0.0900  13
      C77     CTL2 -0.1800  14
     H77R     HAL2  0.0900  14
     H77S     HAL2  0.0900  14
      C78     CTL2 -0.1800  15
     H78R     HAL2  0.0900  15
     H78S     HAL2  0.0900  15
      C79     CTL2 -0.1800  16
     H79R     HAL2  0.0900  16
     H79S     HAL2  0.0900  16
     C710     CTL2 -0.1800  17
    H710R     HAL2  0.0900  17
    H710S     HAL2  0.0900  17
     C711     CTL2 -0.1800  18
    H711R     HAL2  0.0900  18
    H711S     HAL2  0.0900  18
     C712     CTL2 -0.1800  19
    H712R     HAL2  0.0900  19
    H712S     HAL2  0.0900  19
     C713     CTL2 -0.1800  20
    H713R     HAL2  0.0900  20
    H713S     HAL2  0.0900  20
     C714     CTL3 -0.2700  21
    H714R     HAL3  0.0900  21
    H714S     HAL3  0.0900  21
    H714T     HAL3  0.0900  21
      C51    CC2O1  0.5500  22
      O51    OC2D1 -0.5500  22
      C52     CTL2 -0.1800  23
     H52R     HAL2  0.0900  23
     H52S     HAL2  0.0900  23
      C53     CTL1  0.1700  24
     H53R     HAL1  0.0900  24
      O53      OSL -0.4900  24
      C61       CL  0.9000  24
      O61      OBL -0.6300  24
      C62     CTL2 -0.2200  24
     H62R     HAL2  0.0900  24
     H62S     HAL2  0.0900  24
      C63     CTL2 -0.1800  25
     H63R     HAL2  0.0900  25
     H63S     HAL2  0.0900  25
      C64     CTL2 -0.1800  26
     H64R     HAL2  0.0900  26
     H64S     HAL2  0.0900  26
      C65     CTL2 -0.1800  27
     H65R     HAL2  0.0900  27
     H65S     HAL2  0.0900  27
      C66     CTL2 -0.1800  28
     H66R     HAL2  0.0900  28
     H66S     HAL2  0.0900  28
      C67     CTL2 -0.1800  29
     H67R     HAL2  0.0900  29
     H67S     HAL2  0.0900  29
      C68     CTL2 -0.1800  30
     H68R     HAL2  0.0900  30
     H68S     HAL2  0.0900  30
      C69     CTL2 -0.1800  31
     H69R     HAL2  0.0900  31
     H69S     HAL2  0.0900  31
     C610     CTL2 -0.1800  32
    H610R     HAL2  0.0900  32
    H610S     HAL2  0.0900  32
     C611     CTL2 -0.1800  33
    H611R     HAL2  0.0900  33
    H611S     HAL2  0.0900  33
     C612     CTL2 -0.1800  34
    H612R     HAL2  0.0900  34
    H612S     HAL2  0.0900  34
     C613     CTL2 -0.1800  35
    H613R     HAL2  0.0900  35
    H613S     HAL2  0.0900  35
     C614     CTL3 -0.2700  36
    H614R     HAL3  0.0900  36
    H614S     HAL3  0.0900  36
    H614T     HAL3  0.0900  36
      C54     CTL2 -0.1800  37
     H54R     HAL2  0.0900  37
     H54S     HAL2  0.0900  37
      C55     CTL2 -0.1800  38
     H55R     HAL2  0.0900  38
     H55S     HAL2  0.0900  38
      C56     CTL2 -0.1800  39
     H56R     HAL2  0.0900  39
     H56S     HAL2  0.0900  39
      C57     CTL2 -0.1800  40
     H57R     HAL2  0.0900  40
     H57S     HAL2  0.0900  40
      C58     CTL2 -0.1800  41
     H58R     HAL2  0.0900  41
     H58S     HAL2  0.0900  41
      C59     CTL2 -0.1800  42
     H59R     HAL2  0.0900  42
     H59S     HAL2  0.0900  42
     C510     CTL2 -0.1800  43
    H510R     HAL2  0.0900  43
    H510S     HAL2  0.0900  43
     C511     CTL2 -0.1800  44
    H511R     HAL2  0.0900  44
    H511S     HAL2  0.0900  44
     C512     CTL2 -0.1800  45
    H512R     HAL2  0.0900  45
    H512S     HAL2  0.0900  45
     C513     CTL2 -0.1800  46
    H513R     HAL2  0.0900  46
    H513S     HAL2  0.0900  46
     C514     CTL2 -0.1800  47
    H514R     HAL2  0.0900  47
    H514S     HAL2  0.0900  47
     C515     CTL2 -0.1800  48
    H515R     HAL2  0.0900  48
    H515S     HAL2  0.0900  48
     C516     CTL3 -0.2700  49
    H516R     HAL3  0.0900  49
    H516S     HAL3  0.0900  49
    H516T     HAL3  0.0900  49
      C33     CTL1  0.1400  50
     H33R     HAL1  0.0900  50
      O33      OH1 -0.6600  50
     HO33        H  0.4300  50
      C34     CTL2 -0.1800  51
     H34R     HAL2  0.0900  51
     H34S     HAL2  0.0900  51
      C35     CTL2 -0.1800  52
     H35R     HAL2  0.0900  52
     H35S     HAL2  0.0900  52
      C36     CTL2 -0.1800  53
     H36R     HAL2  0.0900  53
     H36S     HAL2  0.0900  53
      C37     CTL2 -0.1800  54
     H37R     HAL2  0.0900  54
     H37S     HAL2  0.0900  54
      C38     CTL2 -0.1800  55
     H38R     HAL2  0.0900  55
     H38S     HAL2  0.0900  55
      C39     CTL2 -0.1800  56
     H39R     HAL2  0.0900  56
     H39S     HAL2  0.0900  56
     C310     CTL2 -0.1800  57
    H310R     HAL2  0.0900  57
    H310S     HAL2  0.0900  57
     C311     CTL2 -0.1800  58
    H311R     HAL2  0.0900  58
    H311S     HAL2  0.0900  58
     C312     CTL2 -0.1800  59
    H312R     HAL2  0.0900  59
    H312S     HAL2  0.0900  59
     C313     CTL2 -0.1800  60
    H313R     HAL2  0.0900  60
    H313S     HAL2  0.0900  60
     C314     CTL3 -0.2700  61
    H314R     HAL3  0.0900  61
    H314S     HAL3  0.0900  61
    H314T     HAL3  0.0900  61
      C11    CC2O1  0.5500  62
      O11    OC2D1 -0.5500  62
      C12     CTL2 -0.1800  63
     H12R     HAL2  0.0900  63
     H12S     HAL2  0.0900  63
      C13     CTL1  0.1400  64
     H13R     HAL1  0.0900  64
      O13      OH1 -0.6600  64
     HO13        H  0.4300  64
      C14     CTL2 -0.1800  65
     H14R     HAL2  0.0900  65
     H14S     HAL2  0.0900  65
      C15     CTL2 -0.1800  66
     H15R     HAL2  0.0900  66
     H15S     HAL2  0.0900  66
      C16     CTL2 -0.1800  67
     H16R     HAL2  0.0900  67
     H16S     HAL2  0.0900  67
      C17     CTL2 -0.1800  68
     H17R     HAL2  0.0900  68
     H17S     HAL2  0.0900  68
      C18     CTL2 -0.1800  69
     H18R     HAL2  0.0900  69
     H18S     HAL2  0.0900  69
      C19     CTL2 -0.1800  70
     H19R     HAL2  0.0900  70
     H19S     HAL2  0.0900  70
     C110     CTL2 -0.1800  71
    H110R     HAL2  0.0900  71
    H110S     HAL2  0.0900  71
     C111     CTL2 -0.1800  72
    H111R     HAL2  0.0900  72
    H111S     HAL2  0.0900  72
     C112     CTL2 -0.1800  73
    H112R     HAL2  0.0900  73
    H112S     HAL2  0.0900  73
     C113     CTL2 -0.1800  74
    H113R     HAL2  0.0900  74
    H113S     HAL2  0.0900  74
     C114     CTL2 -0.1800  75
    H114R     HAL2  0.0900  75
    H114S     HAL2  0.0900  75
     C115     CTL2 -0.1800  76
    H115R     HAL2  0.0900  76
    H115S     HAL2  0.0900  76
     C116     CTL3 -0.2700  77
    H116R     HAL3  0.0900  77
    H116S     HAL3  0.0900  77
    H116T     HAL3  0.0900  77
  [ bonds ]
      C71   C72
      C72  H72R
      C72  H72S
      O73  HO73
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514  C515
     C515 H515R
     C515 H515S
     C515  C516
     C516 H516R
     C516 H516S
     C516 H516T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114  C115
     C115 H115R
     C115 H115S
     C115  C116
     C116 H116R
     C116 H116S
     C116 H116T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ BCLIPB ]
; Burkholderia cepacia lipid A type 2
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   8
      OC1    OC30P -0.4000   8
     OPA3    OC2DP -0.8000   8
     OPA4    OC2DP -0.8000   8
       PA       PC  1.4000   8
      CC1   CC3162  0.1100   9
      HC1     HCA1  0.0900   9
      CC7   CC3263  0.0200   9
     HC71     HCA2  0.0900   9
     HC72     HCA2  0.0900   9
      OC7   OC3C61 -0.4000   9
      CC3   CC3161  0.1400  10
      HC3     HCA1  0.0900  10
      OC3    OC311 -0.6500  10
     HOC3     HCP1  0.4200  10
      CC5   CC3161  0.1400  11
      HC5     HCA1  0.0900  11
      OC5    OC311 -0.6500  11
     HOC5     HCP1  0.4200  11
      CC6   CC3161  0.3300  12
      HC6     HCA1  0.0900  12
      NC6    NG3P3 -0.3200  12
     HNC1     HGP2  0.3000  12
     HNC3     HGP2  0.3000  12
     HNC5     HGP2  0.3000  12
      CA3   CC3161  0.1700  13
      HA3     HCA1  0.0900  13
      OA3    OC301 -0.4900  13
      C31       CL  0.9000  13
      O31      OBL -0.6300  13
      C32     CTL2 -0.2200  13
     H32R     HAL2  0.0900  13
     H32S     HAL2  0.0900  13
      CA2   CC3161  0.0700  14
      HA2     HCA1  0.0900  14
      NA2    NC2D1 -0.4700  14
     HNA2     HCP1  0.3100  14
      C73     CTL1  0.1400  15
     H73R     HAL1  0.0900  15
      O73      OH1 -0.6600  15
     HO73        H  0.4300  15
      C74     CTL2 -0.1800  16
     H74R     HAL2  0.0900  16
     H74S     HAL2  0.0900  16
      C75     CTL2 -0.1800  17
     H75R     HAL2  0.0900  17
     H75S     HAL2  0.0900  17
      C76     CTL2 -0.1800  18
     H76R     HAL2  0.0900  18
     H76S     HAL2  0.0900  18
      C77     CTL2 -0.1800  19
     H77R     HAL2  0.0900  19
     H77S     HAL2  0.0900  19
      C78     CTL2 -0.1800  20
     H78R     HAL2  0.0900  20
     H78S     HAL2  0.0900  20
      C79     CTL2 -0.1800  21
     H79R     HAL2  0.0900  21
     H79S     HAL2  0.0900  21
     C710     CTL2 -0.1800  22
    H710R     HAL2  0.0900  22
    H710S     HAL2  0.0900  22
     C711     CTL2 -0.1800  23
    H711R     HAL2  0.0900  23
    H711S     HAL2  0.0900  23
     C712     CTL2 -0.1800  24
    H712R     HAL2  0.0900  24
    H712S     HAL2  0.0900  24
     C713     CTL2 -0.1800  25
    H713R     HAL2  0.0900  25
    H713S     HAL2  0.0900  25
     C714     CTL3 -0.2700  26
    H714R     HAL3  0.0900  26
    H714S     HAL3  0.0900  26
    H714T     HAL3  0.0900  26
      C51    CC2O1  0.5500  27
      O51    OC2D1 -0.5500  27
      C52     CTL2 -0.1800  28
     H52R     HAL2  0.0900  28
     H52S     HAL2  0.0900  28
      C53     CTL1  0.1700  29
     H53R     HAL1  0.0900  29
      O53      OSL -0.4900  29
      C61       CL  0.9000  29
      O61      OBL -0.6300  29
      C62     CTL2 -0.2200  29
     H62R     HAL2  0.0900  29
     H62S     HAL2  0.0900  29
      C63     CTL2 -0.1800  30
     H63R     HAL2  0.0900  30
     H63S     HAL2  0.0900  30
      C64     CTL2 -0.1800  31
     H64R     HAL2  0.0900  31
     H64S     HAL2  0.0900  31
      C65     CTL2 -0.1800  32
     H65R     HAL2  0.0900  32
     H65S     HAL2  0.0900  32
      C66     CTL2 -0.1800  33
     H66R     HAL2  0.0900  33
     H66S     HAL2  0.0900  33
      C67     CTL2 -0.1800  34
     H67R     HAL2  0.0900  34
     H67S     HAL2  0.0900  34
      C68     CTL2 -0.1800  35
     H68R     HAL2  0.0900  35
     H68S     HAL2  0.0900  35
      C69     CTL2 -0.1800  36
     H69R     HAL2  0.0900  36
     H69S     HAL2  0.0900  36
     C610     CTL2 -0.1800  37
    H610R     HAL2  0.0900  37
    H610S     HAL2  0.0900  37
     C611     CTL2 -0.1800  38
    H611R     HAL2  0.0900  38
    H611S     HAL2  0.0900  38
     C612     CTL2 -0.1800  39
    H612R     HAL2  0.0900  39
    H612S     HAL2  0.0900  39
     C613     CTL2 -0.1800  40
    H613R     HAL2  0.0900  40
    H613S     HAL2  0.0900  40
     C614     CTL3 -0.2700  41
    H614R     HAL3  0.0900  41
    H614S     HAL3  0.0900  41
    H614T     HAL3  0.0900  41
      C54     CTL2 -0.1800  42
     H54R     HAL2  0.0900  42
     H54S     HAL2  0.0900  42
      C55     CTL2 -0.1800  43
     H55R     HAL2  0.0900  43
     H55S     HAL2  0.0900  43
      C56     CTL2 -0.1800  44
     H56R     HAL2  0.0900  44
     H56S     HAL2  0.0900  44
      C57     CTL2 -0.1800  45
     H57R     HAL2  0.0900  45
     H57S     HAL2  0.0900  45
      C58     CTL2 -0.1800  46
     H58R     HAL2  0.0900  46
     H58S     HAL2  0.0900  46
      C59     CTL2 -0.1800  47
     H59R     HAL2  0.0900  47
     H59S     HAL2  0.0900  47
     C510     CTL2 -0.1800  48
    H510R     HAL2  0.0900  48
    H510S     HAL2  0.0900  48
     C511     CTL2 -0.1800  49
    H511R     HAL2  0.0900  49
    H511S     HAL2  0.0900  49
     C512     CTL2 -0.1800  50
    H512R     HAL2  0.0900  50
    H512S     HAL2  0.0900  50
     C513     CTL2 -0.1800  51
    H513R     HAL2  0.0900  51
    H513S     HAL2  0.0900  51
     C514     CTL2 -0.1800  52
    H514R     HAL2  0.0900  52
    H514S     HAL2  0.0900  52
     C515     CTL2 -0.1800  53
    H515R     HAL2  0.0900  53
    H515S     HAL2  0.0900  53
     C516     CTL3 -0.2700  54
    H516R     HAL3  0.0900  54
    H516S     HAL3  0.0900  54
    H516T     HAL3  0.0900  54
      C33     CTL1  0.1400  55
     H33R     HAL1  0.0900  55
      O33      OH1 -0.6600  55
     HO33        H  0.4300  55
      C34     CTL2 -0.1800  56
     H34R     HAL2  0.0900  56
     H34S     HAL2  0.0900  56
      C35     CTL2 -0.1800  57
     H35R     HAL2  0.0900  57
     H35S     HAL2  0.0900  57
      C36     CTL2 -0.1800  58
     H36R     HAL2  0.0900  58
     H36S     HAL2  0.0900  58
      C37     CTL2 -0.1800  59
     H37R     HAL2  0.0900  59
     H37S     HAL2  0.0900  59
      C38     CTL2 -0.1800  60
     H38R     HAL2  0.0900  60
     H38S     HAL2  0.0900  60
      C39     CTL2 -0.1800  61
     H39R     HAL2  0.0900  61
     H39S     HAL2  0.0900  61
     C310     CTL2 -0.1800  62
    H310R     HAL2  0.0900  62
    H310S     HAL2  0.0900  62
     C311     CTL2 -0.1800  63
    H311R     HAL2  0.0900  63
    H311S     HAL2  0.0900  63
     C312     CTL2 -0.1800  64
    H312R     HAL2  0.0900  64
    H312S     HAL2  0.0900  64
     C313     CTL2 -0.1800  65
    H313R     HAL2  0.0900  65
    H313S     HAL2  0.0900  65
     C314     CTL3 -0.2700  66
    H314R     HAL3  0.0900  66
    H314S     HAL3  0.0900  66
    H314T     HAL3  0.0900  66
      C11    CC2O1  0.5500  67
      O11    OC2D1 -0.5500  67
      C12     CTL2 -0.1800  68
     H12R     HAL2  0.0900  68
     H12S     HAL2  0.0900  68
      C13     CTL1  0.1400  69
     H13R     HAL1  0.0900  69
      O13      OH1 -0.6600  69
     HO13        H  0.4300  69
      C14     CTL2 -0.1800  70
     H14R     HAL2  0.0900  70
     H14S     HAL2  0.0900  70
      C15     CTL2 -0.1800  71
     H15R     HAL2  0.0900  71
     H15S     HAL2  0.0900  71
      C16     CTL2 -0.1800  72
     H16R     HAL2  0.0900  72
     H16S     HAL2  0.0900  72
      C17     CTL2 -0.1800  73
     H17R     HAL2  0.0900  73
     H17S     HAL2  0.0900  73
      C18     CTL2 -0.1800  74
     H18R     HAL2  0.0900  74
     H18S     HAL2  0.0900  74
      C19     CTL2 -0.1800  75
     H19R     HAL2  0.0900  75
     H19S     HAL2  0.0900  75
     C110     CTL2 -0.1800  76
    H110R     HAL2  0.0900  76
    H110S     HAL2  0.0900  76
     C111     CTL2 -0.1800  77
    H111R     HAL2  0.0900  77
    H111S     HAL2  0.0900  77
     C112     CTL2 -0.1800  78
    H112R     HAL2  0.0900  78
    H112S     HAL2  0.0900  78
     C113     CTL2 -0.1800  79
    H113R     HAL2  0.0900  79
    H113S     HAL2  0.0900  79
     C114     CTL2 -0.1800  80
    H114R     HAL2  0.0900  80
    H114S     HAL2  0.0900  80
     C115     CTL2 -0.1800  81
    H115R     HAL2  0.0900  81
    H115S     HAL2  0.0900  81
     C116     CTL3 -0.2700  82
    H116R     HAL3  0.0900  82
    H116S     HAL3  0.0900  82
    H116T     HAL3  0.0900  82
  [ bonds ]
      C71   C72
      C72  H72R
      C72  H72S
      O73  HO73
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514  C515
     C515 H515R
     C515 H515S
     C515  C516
     C516 H516R
     C516 H516S
     C516 H516T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114  C115
     C115 H115R
     C115 H115S
     C115  C116
     C116 H116R
     C116 H116S
     C116 H116T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA   OC1
       PA  OPA3
       PA  OPA4
      OA5   CA5
      CC1   OC1
      CC1   HC1
      CC1   OC7
      CC1   CC3
      CC3   HC3
      CC3   OC3
      OC3  HOC3
      CC3   CC5
      CC5   HC5
      CC5   OC5
      OC5  HOC5
      CC5   CC6
      CC6   HC6
      CC6   NC6
      NC6  HNC1
      NC6  HNC3
      NC6  HNC5
      CC6   CC7
      CC7  HC71
      CC7  HC72
      CC7   OC7
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ BCLIPC ]
; Burkholderia cepacia lipid A type 3
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.3000   3
      OD1    OC30P -0.3000   3
       PB       PC  1.2000   3
     OPB3    OC2DP -0.8000   3
     OPB4    OC2DP -0.8000   3
      CD1   CC3162  0.1100   4
      HD1     HCA1  0.0900   4
      CD5   CC3263  0.0200   4
     HD51     HCA2  0.0900   4
     HD52     HCA2  0.0900   4
      OD5   OC3C61 -0.4000   4
      CD2   CC3161  0.1400   5
      HD2     HCA1  0.0900   5
      OD2    OC311 -0.6500   5
     HOD2     HCP1  0.4200   5
      CD3   CC3161  0.1400   6
      HD3     HCA1  0.0900   6
      OD3    OC311 -0.6500   6
     HOD3     HCP1  0.4200   6
      CD4   CC3161  0.3300   7
      HD4     HCA1  0.0900   7
      ND4    NG3P3 -0.3200   7
     HND1     HGP2  0.3000   7
     HND2     HGP2  0.3000   7
     HND3     HGP2  0.3000   7
      CB3   CC3161  0.1700   8
      OB3    OC301 -0.4900   8
      HB3     HCA1  0.0900   8
      C71       CL  0.9000   8
      O71      OBL -0.6300   8
      C72     CTL2 -0.2200   8
     H72R     HAL2  0.0900   8
     H72S     HAL2  0.0900   8
      CB2   CC3161  0.0700   9
      HB2     HCA1  0.0900   9
      NB2    NC2D1 -0.4700   9
     HNB2     HCP1  0.3100   9
      CA4   CC3161  0.1400  10
      HA4     HCA1  0.0900  10
      OA4    OC311 -0.6500  10
     HOA4     HCP1  0.4200  10
      CA5   CC3163  0.1100  11
      HA5     HCA1  0.0900  11
      OA5   OC3C61 -0.4000  11
      CA1   CC3162  0.1100  11
      HA1     HCA1  0.0900  11
      OA1    OC30P -0.4000  12
      OC1    OC30P -0.4000  12
     OPA3    OC2DP -0.8000  12
     OPA4    OC2DP -0.8000  12
       PA       PC  1.4000  12
      CC1   CC3162  0.1100  13
      HC1     HCA1  0.0900  13
      CC7   CC3263  0.0200  13
     HC71     HCA2  0.0900  13
     HC72     HCA2  0.0900  13
      OC7   OC3C61 -0.4000  13
      CC3   CC3161  0.1400  14
      HC3     HCA1  0.0900  14
      OC3    OC311 -0.6500  14
     HOC3     HCP1  0.4200  14
      CC5   CC3161  0.1400  15
      HC5     HCA1  0.0900  15
      OC5    OC311 -0.6500  15
     HOC5     HCP1  0.4200  15
      CC6   CC3161  0.3300  16
      HC6     HCA1  0.0900  16
      NC6    NG3P3 -0.3200  16
     HNC1     HGP2  0.3000  16
     HNC3     HGP2  0.3000  16
     HNC5     HGP2  0.3000  16
      CA3   CC3161  0.1700  17
      HA3     HCA1  0.0900  17
      OA3    OC301 -0.4900  17
      C31       CL  0.9000  17
      O31      OBL -0.6300  17
      C32     CTL2 -0.2200  17
     H32R     HAL2  0.0900  17
     H32S     HAL2  0.0900  17
      CA2   CC3161  0.0700  18
      HA2     HCA1  0.0900  18
      NA2    NC2D1 -0.4700  18
     HNA2     HCP1  0.3100  18
      C73     CTL1  0.1400  19
     H73R     HAL1  0.0900  19
      O73      OH1 -0.6600  19
     HO73        H  0.4300  19
      C74     CTL2 -0.1800  20
     H74R     HAL2  0.0900  20
     H74S     HAL2  0.0900  20
      C75     CTL2 -0.1800  21
     H75R     HAL2  0.0900  21
     H75S     HAL2  0.0900  21
      C76     CTL2 -0.1800  22
     H76R     HAL2  0.0900  22
     H76S     HAL2  0.0900  22
      C77     CTL2 -0.1800  23
     H77R     HAL2  0.0900  23
     H77S     HAL2  0.0900  23
      C78     CTL2 -0.1800  24
     H78R     HAL2  0.0900  24
     H78S     HAL2  0.0900  24
      C79     CTL2 -0.1800  25
     H79R     HAL2  0.0900  25
     H79S     HAL2  0.0900  25
     C710     CTL2 -0.1800  26
    H710R     HAL2  0.0900  26
    H710S     HAL2  0.0900  26
     C711     CTL2 -0.1800  27
    H711R     HAL2  0.0900  27
    H711S     HAL2  0.0900  27
     C712     CTL2 -0.1800  28
    H712R     HAL2  0.0900  28
    H712S     HAL2  0.0900  28
     C713     CTL2 -0.1800  29
    H713R     HAL2  0.0900  29
    H713S     HAL2  0.0900  29
     C714     CTL3 -0.2700  30
    H714R     HAL3  0.0900  30
    H714S     HAL3  0.0900  30
    H714T     HAL3  0.0900  30
      C51    CC2O1  0.5500  31
      O51    OC2D1 -0.5500  31
      C52     CTL2 -0.1800  32
     H52R     HAL2  0.0900  32
     H52S     HAL2  0.0900  32
      C53     CTL1  0.1700  33
     H53R     HAL1  0.0900  33
      O53      OSL -0.4900  33
      C61       CL  0.9000  33
      O61      OBL -0.6300  33
      C62     CTL2 -0.2200  33
     H62R     HAL2  0.0900  33
     H62S     HAL2  0.0900  33
      C63     CTL2 -0.1800  34
     H63R     HAL2  0.0900  34
     H63S     HAL2  0.0900  34
      C64     CTL2 -0.1800  35
     H64R     HAL2  0.0900  35
     H64S     HAL2  0.0900  35
      C65     CTL2 -0.1800  36
     H65R     HAL2  0.0900  36
     H65S     HAL2  0.0900  36
      C66     CTL2 -0.1800  37
     H66R     HAL2  0.0900  37
     H66S     HAL2  0.0900  37
      C67     CTL2 -0.1800  38
     H67R     HAL2  0.0900  38
     H67S     HAL2  0.0900  38
      C68     CTL2 -0.1800  39
     H68R     HAL2  0.0900  39
     H68S     HAL2  0.0900  39
      C69     CTL2 -0.1800  40
     H69R     HAL2  0.0900  40
     H69S     HAL2  0.0900  40
     C610     CTL2 -0.1800  41
    H610R     HAL2  0.0900  41
    H610S     HAL2  0.0900  41
     C611     CTL2 -0.1800  42
    H611R     HAL2  0.0900  42
    H611S     HAL2  0.0900  42
     C612     CTL2 -0.1800  43
    H612R     HAL2  0.0900  43
    H612S     HAL2  0.0900  43
     C613     CTL2 -0.1800  44
    H613R     HAL2  0.0900  44
    H613S     HAL2  0.0900  44
     C614     CTL3 -0.2700  45
    H614R     HAL3  0.0900  45
    H614S     HAL3  0.0900  45
    H614T     HAL3  0.0900  45
      C54     CTL2 -0.1800  46
     H54R     HAL2  0.0900  46
     H54S     HAL2  0.0900  46
      C55     CTL2 -0.1800  47
     H55R     HAL2  0.0900  47
     H55S     HAL2  0.0900  47
      C56     CTL2 -0.1800  48
     H56R     HAL2  0.0900  48
     H56S     HAL2  0.0900  48
      C57     CTL2 -0.1800  49
     H57R     HAL2  0.0900  49
     H57S     HAL2  0.0900  49
      C58     CTL2 -0.1800  50
     H58R     HAL2  0.0900  50
     H58S     HAL2  0.0900  50
      C59     CTL2 -0.1800  51
     H59R     HAL2  0.0900  51
     H59S     HAL2  0.0900  51
     C510     CTL2 -0.1800  52
    H510R     HAL2  0.0900  52
    H510S     HAL2  0.0900  52
     C511     CTL2 -0.1800  53
    H511R     HAL2  0.0900  53
    H511S     HAL2  0.0900  53
     C512     CTL2 -0.1800  54
    H512R     HAL2  0.0900  54
    H512S     HAL2  0.0900  54
     C513     CTL2 -0.1800  55
    H513R     HAL2  0.0900  55
    H513S     HAL2  0.0900  55
     C514     CTL2 -0.1800  56
    H514R     HAL2  0.0900  56
    H514S     HAL2  0.0900  56
     C515     CTL2 -0.1800  57
    H515R     HAL2  0.0900  57
    H515S     HAL2  0.0900  57
     C516     CTL3 -0.2700  58
    H516R     HAL3  0.0900  58
    H516S     HAL3  0.0900  58
    H516T     HAL3  0.0900  58
      C33     CTL1  0.1400  59
     H33R     HAL1  0.0900  59
      O33      OH1 -0.6600  59
     HO33        H  0.4300  59
      C34     CTL2 -0.1800  60
     H34R     HAL2  0.0900  60
     H34S     HAL2  0.0900  60
      C35     CTL2 -0.1800  61
     H35R     HAL2  0.0900  61
     H35S     HAL2  0.0900  61
      C36     CTL2 -0.1800  62
     H36R     HAL2  0.0900  62
     H36S     HAL2  0.0900  62
      C37     CTL2 -0.1800  63
     H37R     HAL2  0.0900  63
     H37S     HAL2  0.0900  63
      C38     CTL2 -0.1800  64
     H38R     HAL2  0.0900  64
     H38S     HAL2  0.0900  64
      C39     CTL2 -0.1800  65
     H39R     HAL2  0.0900  65
     H39S     HAL2  0.0900  65
     C310     CTL2 -0.1800  66
    H310R     HAL2  0.0900  66
    H310S     HAL2  0.0900  66
     C311     CTL2 -0.1800  67
    H311R     HAL2  0.0900  67
    H311S     HAL2  0.0900  67
     C312     CTL2 -0.1800  68
    H312R     HAL2  0.0900  68
    H312S     HAL2  0.0900  68
     C313     CTL2 -0.1800  69
    H313R     HAL2  0.0900  69
    H313S     HAL2  0.0900  69
     C314     CTL3 -0.2700  70
    H314R     HAL3  0.0900  70
    H314S     HAL3  0.0900  70
    H314T     HAL3  0.0900  70
      C11    CC2O1  0.5500  71
      O11    OC2D1 -0.5500  71
      C12     CTL2 -0.1800  72
     H12R     HAL2  0.0900  72
     H12S     HAL2  0.0900  72
      C13     CTL1  0.1400  73
     H13R     HAL1  0.0900  73
      O13      OH1 -0.6600  73
     HO13        H  0.4300  73
      C14     CTL2 -0.1800  74
     H14R     HAL2  0.0900  74
     H14S     HAL2  0.0900  74
      C15     CTL2 -0.1800  75
     H15R     HAL2  0.0900  75
     H15S     HAL2  0.0900  75
      C16     CTL2 -0.1800  76
     H16R     HAL2  0.0900  76
     H16S     HAL2  0.0900  76
      C17     CTL2 -0.1800  77
     H17R     HAL2  0.0900  77
     H17S     HAL2  0.0900  77
      C18     CTL2 -0.1800  78
     H18R     HAL2  0.0900  78
     H18S     HAL2  0.0900  78
      C19     CTL2 -0.1800  79
     H19R     HAL2  0.0900  79
     H19S     HAL2  0.0900  79
     C110     CTL2 -0.1800  80
    H110R     HAL2  0.0900  80
    H110S     HAL2  0.0900  80
     C111     CTL2 -0.1800  81
    H111R     HAL2  0.0900  81
    H111S     HAL2  0.0900  81
     C112     CTL2 -0.1800  82
    H112R     HAL2  0.0900  82
    H112S     HAL2  0.0900  82
     C113     CTL2 -0.1800  83
    H113R     HAL2  0.0900  83
    H113S     HAL2  0.0900  83
     C114     CTL2 -0.1800  84
    H114R     HAL2  0.0900  84
    H114S     HAL2  0.0900  84
     C115     CTL2 -0.1800  85
    H115R     HAL2  0.0900  85
    H115S     HAL2  0.0900  85
     C116     CTL3 -0.2700  86
    H116R     HAL3  0.0900  86
    H116S     HAL3  0.0900  86
    H116T     HAL3  0.0900  86
  [ bonds ]
      C71   C72
      C72  H72R
      C72  H72S
      O73  HO73
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514  C515
     C515 H515R
     C515 H515S
     C515  C516
     C516 H516R
     C516 H516S
     C516 H516T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114  C115
     C115 H115R
     C115 H115S
     C115  C116
     C116 H116R
     C116 H116S
     C116 H116T
       PB  OPB4
       PB  OPB3
       PB   OD1
       PB   OB4
      OB4   CB4
      CD1   OD1
      CD1   HD1
      CD1   OD5
      CD1   CD2
      CD2   HD2
      CD2   OD2
      OD2  HOD2
      CD2   CD3
      CD3   HD3
      CD3   OD3
      OD3  HOD3
      CD3   CD4
      CD4   HD4
      CD4   ND4
      ND4  HND1
      ND4  HND2
      ND4  HND3
      CD4   CD5
      CD5  HD51
      CD5  HD52
      CD5   OD5
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA   OC1
       PA  OPA3
       PA  OPA4
      OA5   CA5
      CC1   OC1
      CC1   HC1
      CC1   OC7
      CC1   CC3
      CC3   HC3
      CC3   OC3
      OC3  HOC3
      CC3   CC5
      CC5   HC5
      CC5   OC5
      OC5  HOC5
      CC5   CC6
      CC6   HC6
      CC6   NC6
      NC6  HNC1
      NC6  HNC3
      NC6  HNC5
      CC6   CC7
      CC7  HC71
      CC7  HC72
      CC7   OC7
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ CJLIPA ]
; Campylobacter jejuni lipid A
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.0700   4
      HB3     HCA1  0.0900   4
      NB3    NC2D1 -0.4700   4
     HNB3     HCP1  0.3100   4
      C71    CC2O1  0.5500   4
      O71    OC2D1 -0.5500   4
      C72     CTL2 -0.1800   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL2 -0.1800  20
    H812R     HAL2  0.0900  20
    H812S     HAL2  0.0900  20
     C813     CTL2 -0.1800  21
    H813R     HAL2  0.0900  21
    H813S     HAL2  0.0900  21
     C814     CTL2 -0.1800  22
    H814R     HAL2  0.0900  22
    H814S     HAL2  0.0900  22
     C815     CTL2 -0.1800  23
    H815R     HAL2  0.0900  23
    H815S     HAL2  0.0900  23
     C816     CTL3 -0.2700  24
    H816R     HAL3  0.0900  24
    H816S     HAL3  0.0900  24
    H816T     HAL3  0.0900  24
      C74     CTL2 -0.1800  25
     H74R     HAL2  0.0900  25
     H74S     HAL2  0.0900  25
      C75     CTL2 -0.1800  26
     H75R     HAL2  0.0900  26
     H75S     HAL2  0.0900  26
      C76     CTL2 -0.1800  27
     H76R     HAL2  0.0900  27
     H76S     HAL2  0.0900  27
      C77     CTL2 -0.1800  28
     H77R     HAL2  0.0900  28
     H77S     HAL2  0.0900  28
      C78     CTL2 -0.1800  29
     H78R     HAL2  0.0900  29
     H78S     HAL2  0.0900  29
      C79     CTL2 -0.1800  30
     H79R     HAL2  0.0900  30
     H79S     HAL2  0.0900  30
     C710     CTL2 -0.1800  31
    H710R     HAL2  0.0900  31
    H710S     HAL2  0.0900  31
     C711     CTL2 -0.1800  32
    H711R     HAL2  0.0900  32
    H711S     HAL2  0.0900  32
     C712     CTL2 -0.1800  33
    H712R     HAL2  0.0900  33
    H712S     HAL2  0.0900  33
     C713     CTL2 -0.1800  34
    H713R     HAL2  0.0900  34
    H713S     HAL2  0.0900  34
     C714     CTL3 -0.2700  35
    H714R     HAL3  0.0900  35
    H714S     HAL3  0.0900  35
    H714T     HAL3  0.0900  35
      C51    CC2O1  0.5500  36
      O51    OC2D1 -0.5500  36
      C52     CTL2 -0.1800  37
     H52R     HAL2  0.0900  37
     H52S     HAL2  0.0900  37
      C53     CTL1  0.1700  38
     H53R     HAL1  0.0900  38
      O53      OSL -0.4900  38
      C61       CL  0.9000  38
      O61      OBL -0.6300  38
      C62     CTL2 -0.2200  38
     H62R     HAL2  0.0900  38
     H62S     HAL2  0.0900  38
      C63     CTL2 -0.1800  39
     H63R     HAL2  0.0900  39
     H63S     HAL2  0.0900  39
      C64     CTL2 -0.1800  40
     H64R     HAL2  0.0900  40
     H64S     HAL2  0.0900  40
      C65     CTL2 -0.1800  41
     H65R     HAL2  0.0900  41
     H65S     HAL2  0.0900  41
      C66     CTL2 -0.1800  42
     H66R     HAL2  0.0900  42
     H66S     HAL2  0.0900  42
      C67     CTL2 -0.1800  43
     H67R     HAL2  0.0900  43
     H67S     HAL2  0.0900  43
      C68     CTL2 -0.1800  44
     H68R     HAL2  0.0900  44
     H68S     HAL2  0.0900  44
      C69     CTL2 -0.1800  45
     H69R     HAL2  0.0900  45
     H69S     HAL2  0.0900  45
     C610     CTL2 -0.1800  46
    H610R     HAL2  0.0900  46
    H610S     HAL2  0.0900  46
     C611     CTL2 -0.1800  47
    H611R     HAL2  0.0900  47
    H611S     HAL2  0.0900  47
     C612     CTL2 -0.1800  48
    H612R     HAL2  0.0900  48
    H612S     HAL2  0.0900  48
     C613     CTL2 -0.1800  49
    H613R     HAL2  0.0900  49
    H613S     HAL2  0.0900  49
     C614     CTL2 -0.1800  50
    H614R     HAL2  0.0900  50
    H614S     HAL2  0.0900  50
     C615     CTL2 -0.1800  51
    H615R     HAL2  0.0900  51
    H615S     HAL2  0.0900  51
     C616     CTL3 -0.2700  52
    H616R     HAL3  0.0900  52
    H616S     HAL3  0.0900  52
    H616T     HAL3  0.0900  52
      C54     CTL2 -0.1800  54
     H54R     HAL2  0.0900  54
     H54S     HAL2  0.0900  54
      C55     CTL2 -0.1800  55
     H55R     HAL2  0.0900  55
     H55S     HAL2  0.0900  55
      C56     CTL2 -0.1800  56
     H56R     HAL2  0.0900  56
     H56S     HAL2  0.0900  56
      C57     CTL2 -0.1800  57
     H57R     HAL2  0.0900  57
     H57S     HAL2  0.0900  57
      C58     CTL2 -0.1800  58
     H58R     HAL2  0.0900  58
     H58S     HAL2  0.0900  58
      C59     CTL2 -0.1800  59
     H59R     HAL2  0.0900  59
     H59S     HAL2  0.0900  59
     C510     CTL2 -0.1800  60
    H510R     HAL2  0.0900  60
    H510S     HAL2  0.0900  60
     C511     CTL2 -0.1800  61
    H511R     HAL2  0.0900  61
    H511S     HAL2  0.0900  61
     C512     CTL2 -0.1800  62
    H512R     HAL2  0.0900  62
    H512S     HAL2  0.0900  62
     C513     CTL2 -0.1800  63
    H513R     HAL2  0.0900  63
    H513S     HAL2  0.0900  63
     C514     CTL3 -0.2700  64
    H514R     HAL3  0.0900  64
    H514S     HAL3  0.0900  64
    H514T     HAL3  0.0900  64
      C33     CTL1  0.1400  65
     H33R     HAL1  0.0900  65
      O33      OH1 -0.6600  65
     HO33        H  0.4300  65
      C34     CTL2 -0.1800  66
     H34R     HAL2  0.0900  66
     H34S     HAL2  0.0900  66
      C35     CTL2 -0.1800  67
     H35R     HAL2  0.0900  67
     H35S     HAL2  0.0900  67
      C36     CTL2 -0.1800  68
     H36R     HAL2  0.0900  68
     H36S     HAL2  0.0900  68
      C37     CTL2 -0.1800  69
     H37R     HAL2  0.0900  69
     H37S     HAL2  0.0900  69
      C38     CTL2 -0.1800  70
     H38R     HAL2  0.0900  70
     H38S     HAL2  0.0900  70
      C39     CTL2 -0.1800  71
     H39R     HAL2  0.0900  71
     H39S     HAL2  0.0900  71
     C310     CTL2 -0.1800  72
    H310R     HAL2  0.0900  72
    H310S     HAL2  0.0900  72
     C311     CTL2 -0.1800  73
    H311R     HAL2  0.0900  73
    H311S     HAL2  0.0900  73
     C312     CTL2 -0.1800  74
    H312R     HAL2  0.0900  74
    H312S     HAL2  0.0900  74
     C313     CTL2 -0.1800  75
    H313R     HAL2  0.0900  75
    H313S     HAL2  0.0900  75
     C314     CTL3 -0.2700  76
    H314R     HAL3  0.0900  76
    H314S     HAL3  0.0900  76
    H314T     HAL3  0.0900  76
      C11    CC2O1  0.5500  77
      O11    OC2D1 -0.5500  77
      C12     CTL2 -0.1800  78
     H12R     HAL2  0.0900  78
     H12S     HAL2  0.0900  78
      C13     CTL1  0.1400  79
     H13R     HAL1  0.0900  79
      O13      OH1 -0.6600  79
     HO13        H  0.4300  79
      C14     CTL2 -0.1800  80
     H14R     HAL2  0.0900  80
     H14S     HAL2  0.0900  80
      C15     CTL2 -0.1800  81
     H15R     HAL2  0.0900  81
     H15S     HAL2  0.0900  81
      C16     CTL2 -0.1800  82
     H16R     HAL2  0.0900  82
     H16S     HAL2  0.0900  82
      C17     CTL2 -0.1800  83
     H17R     HAL2  0.0900  83
     H17S     HAL2  0.0900  83
      C18     CTL2 -0.1800  84
     H18R     HAL2  0.0900  84
     H18S     HAL2  0.0900  84
      C19     CTL2 -0.1800  85
     H19R     HAL2  0.0900  85
     H19S     HAL2  0.0900  85
     C110     CTL2 -0.1800  86
    H110R     HAL2  0.0900  86
    H110S     HAL2  0.0900  86
     C111     CTL2 -0.1800  87
    H111R     HAL2  0.0900  87
    H111S     HAL2  0.0900  87
     C112     CTL2 -0.1800  88
    H112R     HAL2  0.0900  88
    H112S     HAL2  0.0900  88
     C113     CTL2 -0.1800  89
    H113R     HAL2  0.0900  89
    H113S     HAL2  0.0900  89
     C114     CTL3 -0.2700  90
    H114R     HAL3  0.0900  90
    H114S     HAL3  0.0900  90
    H114T     HAL3  0.0900  90
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814  C815
     C815 H815R
     C815 H815S
     C815  C816
     C816 H816R
     C816 H816S
     C816 H816T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614  C615
     C615 H615R
     C615 H615S
     C615  C616
     C616 H616R
     C616 H616S
     C616 H616T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB3   NB3
      NB3  HNB3
      NB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ CTLIPA ]
; Chlamydia trachomatis lipid A
  [ atoms ]
     HB6S     HCA2  0.0900   0
      OB6    OC311 -0.6500   0
     HOB6     HCP1  0.4200   0
      CB6    CC321  0.0500   0
     HB6R     HCA2  0.0900   0
      CB5   CC3163  0.1100   1
      OB5   OC3C61 -0.4000   1
      HB5     HCA1  0.0900   1
      CB1   CC3162  0.2900   1
      HB1     HCA1  0.0900   1
      OA6    OC301 -0.3600   1
      CA6    CC321  0.0000   1
     HA6R     HCA2  0.0900   1
     HA6S     HCA2  0.0900   1
      CB4   CC3161 -0.0900   2
      HB4     HCA1  0.0900   2
      OB4    OC30P -0.4000   2
       PB       PC  1.1000   2
     OPB4    OC2DP -0.9000   2
     OPB3    OC2DP -0.9000   2
     OPB2    OC2DP -0.9000   2
      CB3   CC3161  0.1700   3
      OB3    OC301 -0.4900   3
      HB3     HCA1  0.0900   3
      C71       CL  0.9000   3
      O71      OBL -0.6300   3
      C72     CTL2 -0.2200   3
     H72R     HAL2  0.0900   3
     H72S     HAL2  0.0900   3
      CB2   CC3161  0.0700   4
      HB2     HCA1  0.0900   4
      NB2    NC2D1 -0.4700   4
     HNB2     HCP1  0.3100   4
      CA4   CC3161  0.1400   5
      HA4     HCA1  0.0900   5
      OA4    OC311 -0.6500   5
     HOA4     HCP1  0.4200   5
      CA5   CC3163  0.1100   6
      HA5     HCA1  0.0900   6
      OA5   OC3C61 -0.4000   6
      CA1   CC3162  0.1100   6
      HA1     HCA1  0.0900   6
      OA1    OC30P -0.4000   6
     OPA2    OC2DP -0.9000   6
     OPA3    OC2DP -0.9000   6
     OPA4    OC2DP -0.9000   6
       PA       PC  1.1000   6
      CA3   CC3161  0.1700   7
      HA3     HCA1  0.0900   7
      OA3    OC301 -0.4900   7
      C31       CL  0.9000   7
      O31      OBL -0.6300   7
      C32     CTL2 -0.2200   7
     H32R     HAL2  0.0900   7
     H32S     HAL2  0.0900   7
      CA2   CC3161  0.0700   8
      HA2     HCA1  0.0900   8
      NA2    NC2D1 -0.4700   8
     HNA2     HCP1  0.3100   8
      C73     CTL2 -0.1800   9
     H73R     HAL2  0.0900   9
     H73S     HAL2  0.0900   9
      C74     CTL2 -0.1800  10
     H74R     HAL2  0.0900  10
     H74S     HAL2  0.0900  10
      C75     CTL2 -0.1800  11
     H75R     HAL2  0.0900  11
     H75S     HAL2  0.0900  11
      C76     CTL2 -0.1800  12
     H76R     HAL2  0.0900  12
     H76S     HAL2  0.0900  12
      C77     CTL2 -0.1800  13
     H77R     HAL2  0.0900  13
     H77S     HAL2  0.0900  13
      C78     CTL2 -0.1800  14
     H78R     HAL2  0.0900  14
     H78S     HAL2  0.0900  14
      C79     CTL2 -0.1800  15
     H79R     HAL2  0.0900  15
     H79S     HAL2  0.0900  15
     C710     CTL2 -0.1800  16
    H710R     HAL2  0.0900  16
    H710S     HAL2  0.0900  16
     C711     CTL2 -0.1800  17
    H711R     HAL2  0.0900  17
    H711S     HAL2  0.0900  17
     C712     CTL2 -0.1800  18
    H712R     HAL2  0.0900  18
    H712S     HAL2  0.0900  18
     C713     CTL2 -0.1800  19
    H713R     HAL2  0.0900  19
    H713S     HAL2  0.0900  19
     C714     CTL3 -0.2700  20
    H714R     HAL3  0.0900  20
    H714S     HAL3  0.0900  20
    H714T     HAL3  0.0900  20
      C51    CC2O1  0.5500  21
      O51    OC2D1 -0.5500  21
      C52     CTL2 -0.1800  22
     H52R     HAL2  0.0900  22
     H52S     HAL2  0.0900  22
      C53     CTL1  0.1700  23
     H53R     HAL1  0.0900  23
      O53      OSL -0.4900  23
      C61       CL  0.9000  23
      O61      OBL -0.6300  23
      C62     CTL2 -0.2200  23
     H62R     HAL2  0.0900  23
     H62S     HAL2  0.0900  23
      C63     CTL2 -0.1800  24
     H63R     HAL2  0.0900  24
     H63S     HAL2  0.0900  24
      C64     CTL2 -0.1800  25
     H64R     HAL2  0.0900  25
     H64S     HAL2  0.0900  25
      C65     CTL2 -0.1800  26
     H65R     HAL2  0.0900  26
     H65S     HAL2  0.0900  26
      C66     CTL2 -0.1800  27
     H66R     HAL2  0.0900  27
     H66S     HAL2  0.0900  27
      C67     CTL2 -0.1800  28
     H67R     HAL2  0.0900  28
     H67S     HAL2  0.0900  28
      C68     CTL2 -0.1800  29
     H68R     HAL2  0.0900  29
     H68S     HAL2  0.0900  29
      C69     CTL2 -0.1800  30
     H69R     HAL2  0.0900  30
     H69S     HAL2  0.0900  30
     C610     CTL2 -0.1800  31
    H610R     HAL2  0.0900  31
    H610S     HAL2  0.0900  31
     C611     CTL2 -0.1800  32
    H611R     HAL2  0.0900  32
    H611S     HAL2  0.0900  32
     C612     CTL2 -0.1800  33
    H612R     HAL2  0.0900  33
    H612S     HAL2  0.0900  33
     C613     CTL2 -0.1800  34
    H613R     HAL2  0.0900  34
    H613S     HAL2  0.0900  34
     C614     CTL2 -0.1800  35
    H614R     HAL2  0.0900  35
    H614S     HAL2  0.0900  35
     C615     CTL2 -0.1800  36
    H615R     HAL2  0.0900  36
    H615S     HAL2  0.0900  36
     C616     CTL2 -0.1800  37
    H616R     HAL2  0.0900  37
    H616S     HAL2  0.0900  37
     C617     CTL2 -0.1800  38
    H617R     HAL2  0.0900  38
    H617S     HAL2  0.0900  38
     C618     CTL3 -0.2700  39
    H618R     HAL3  0.0900  39
    H618S     HAL3  0.0900  39
    H618T     HAL3  0.0900  39
      C54     CTL2 -0.1800  40
     H54R     HAL2  0.0900  40
     H54S     HAL2  0.0900  40
      C55     CTL2 -0.1800  41
     H55R     HAL2  0.0900  41
     H55S     HAL2  0.0900  41
      C56     CTL2 -0.1800  42
     H56R     HAL2  0.0900  42
     H56S     HAL2  0.0900  42
      C57     CTL2 -0.1800  43
     H57R     HAL2  0.0900  43
     H57S     HAL2  0.0900  43
      C58     CTL2 -0.1800  44
     H58R     HAL2  0.0900  44
     H58S     HAL2  0.0900  44
      C59     CTL2 -0.1800  45
     H59R     HAL2  0.0900  45
     H59S     HAL2  0.0900  45
     C510     CTL2 -0.1800  46
    H510R     HAL2  0.0900  46
    H510S     HAL2  0.0900  46
     C511     CTL2 -0.1800  47
    H511R     HAL2  0.0900  47
    H511S     HAL2  0.0900  47
     C512     CTL2 -0.1800  48
    H512R     HAL2  0.0900  48
    H512S     HAL2  0.0900  48
     C513     CTL2 -0.1800  49
    H513R     HAL2  0.0900  49
    H513S     HAL2  0.0900  49
     C514     CTL2 -0.1800  50
    H514R     HAL2  0.0900  50
    H514S     HAL2  0.0900  50
     C515     CTL2 -0.1800  51
    H515R     HAL2  0.0900  51
    H515S     HAL2  0.0900  51
     C516     CTL2 -0.1800  52
    H516R     HAL2  0.0900  52
    H516S     HAL2  0.0900  52
     C517     CTL2 -0.1800  53
    H517R     HAL2  0.0900  53
    H517S     HAL2  0.0900  53
     C518     CTL2 -0.1800  54
    H518R     HAL2  0.0900  54
    H518S     HAL2  0.0900  54
     C519     CTL2 -0.1800  55
    H519R     HAL2  0.0900  55
    H519S     HAL2  0.0900  55
     C520     CTL3 -0.2700  56
    H520R     HAL3  0.0900  56
    H520S     HAL3  0.0900  56
    H520T     HAL3  0.0900  56
      C33     CTL2 -0.1800  57
     H33R     HAL2  0.0900  57
     H33S     HAL2  0.0900  57
      C34     CTL2 -0.1800  58
     H34R     HAL2  0.0900  58
     H34S     HAL2  0.0900  58
      C35     CTL2 -0.1800  59
     H35R     HAL2  0.0900  59
     H35S     HAL2  0.0900  59
      C36     CTL2 -0.1800  60
     H36R     HAL2  0.0900  60
     H36S     HAL2  0.0900  60
      C37     CTL2 -0.1800  61
     H37R     HAL2  0.0900  61
     H37S     HAL2  0.0900  61
      C38     CTL2 -0.1800  62
     H38R     HAL2  0.0900  62
     H38S     HAL2  0.0900  62
      C39     CTL2 -0.1800  63
     H39R     HAL2  0.0900  63
     H39S     HAL2  0.0900  63
     C310     CTL2 -0.1800  64
    H310R     HAL2  0.0900  64
    H310S     HAL2  0.0900  64
     C311     CTL2 -0.1800  65
    H311R     HAL2  0.0900  65
    H311S     HAL2  0.0900  65
     C312     CTL2 -0.1800  66
    H312R     HAL2  0.0900  66
    H312S     HAL2  0.0900  66
     C313     CTL2 -0.1800  67
    H313R     HAL2  0.0900  67
    H313S     HAL2  0.0900  67
     C314     CTL3 -0.2700  68
    H314R     HAL3  0.0900  68
    H314S     HAL3  0.0900  68
    H314T     HAL3  0.0900  68
      C11    CC2O1  0.5500  69
      O11    OC2D1 -0.5500  69
      C12     CTL2 -0.1800  70
     H12R     HAL2  0.0900  70
     H12S     HAL2  0.0900  70
      C13     CTL1  0.1400  71
     H13R     HAL1  0.0900  71
      O13      OH1 -0.6600  71
     HO13        H  0.4300  71
      C14     CTL2 -0.1800  72
     H14R     HAL2  0.0900  72
     H14S     HAL2  0.0900  72
      C15     CTL2 -0.1800  73
     H15R     HAL2  0.0900  73
     H15S     HAL2  0.0900  73
      C16     CTL2 -0.1800  74
     H16R     HAL2  0.0900  74
     H16S     HAL2  0.0900  74
      C17     CTL2 -0.1800  75
     H17R     HAL2  0.0900  75
     H17S     HAL2  0.0900  75
      C18     CTL2 -0.1800  76
     H18R     HAL2  0.0900  76
     H18S     HAL2  0.0900  76
      C19     CTL2 -0.1800  77
     H19R     HAL2  0.0900  77
     H19S     HAL2  0.0900  77
     C110     CTL2 -0.1800  78
    H110R     HAL2  0.0900  78
    H110S     HAL2  0.0900  78
     C111     CTL2 -0.1800  79
    H111R     HAL2  0.0900  79
    H111S     HAL2  0.0900  79
     C112     CTL2 -0.1800  80
    H112R     HAL2  0.0900  80
    H112S     HAL2  0.0900  80
     C113     CTL2 -0.1800  81
    H113R     HAL2  0.0900  81
    H113S     HAL2  0.0900  81
     C114     CTL2 -0.1800  82
    H114R     HAL2  0.0900  82
    H114S     HAL2  0.0900  82
     C115     CTL2 -0.1800  83
    H115R     HAL2  0.0900  83
    H115S     HAL2  0.0900  83
     C116     CTL2 -0.1800  84
    H116R     HAL2  0.0900  84
    H116S     HAL2  0.0900  84
     C117     CTL2 -0.1800  85
    H117R     HAL2  0.0900  85
    H117S     HAL2  0.0900  85
     C118     CTL2 -0.1800  86
    H118R     HAL2  0.0900  86
    H118S     HAL2  0.0900  86
     C119     CTL2 -0.1800  87
    H119R     HAL2  0.0900  87
    H119S     HAL2  0.0900  87
     C120     CTL3 -0.2700  88
    H120R     HAL3  0.0900  88
    H120S     HAL3  0.0900  88
    H120T     HAL3  0.0900  88
  [ bonds ]
      C71   C72
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73  H73S
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614  C615
     C615 H615R
     C615 H615S
     C615  C616
     C616 H616R
     C616 H616S
     C616  C617
     C617 H617R
     C617 H617S
     C617  C618
     C618 H618R
     C618 H618S
     C618 H618T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514  C515
     C515 H515R
     C515 H515S
     C515  C516
     C516 H516R
     C516 H516S
     C516  C517
     C517 H517R
     C517 H517S
     C517  C518
     C518 H518R
     C518 H518S
     C518  C519
     C519 H519R
     C519 H519S
     C519  C520
     C520 H520R
     C520 H520S
     C520 H520T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33  H33S
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114  C115
     C115 H115R
     C115 H115S
     C115  C116
     C116 H116R
     C116 H116S
     C116  C117
     C117 H117R
     C117 H117S
     C117  C118
     C118 H118R
     C118 H118S
     C118  C119
     C119 H119R
     C119 H119S
     C119  C120
     C120 H120R
     C120 H120S
     C120 H120T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ ECLIPA ]
; Escherichia coli lipid A type 1
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL2 -0.1800  20
    H812R     HAL2  0.0900  20
    H812S     HAL2  0.0900  20
     C813     CTL2 -0.1800  21
    H813R     HAL2  0.0900  21
    H813S     HAL2  0.0900  21
     C814     CTL3 -0.2700  22
    H814R     HAL3  0.0900  22
    H814S     HAL3  0.0900  22
    H814T     HAL3  0.0900  22
      C74     CTL2 -0.1800  23
     H74R     HAL2  0.0900  23
     H74S     HAL2  0.0900  23
      C75     CTL2 -0.1800  24
     H75R     HAL2  0.0900  24
     H75S     HAL2  0.0900  24
      C76     CTL2 -0.1800  25
     H76R     HAL2  0.0900  25
     H76S     HAL2  0.0900  25
      C77     CTL2 -0.1800  26
     H77R     HAL2  0.0900  26
     H77S     HAL2  0.0900  26
      C78     CTL2 -0.1800  27
     H78R     HAL2  0.0900  27
     H78S     HAL2  0.0900  27
      C79     CTL2 -0.1800  28
     H79R     HAL2  0.0900  28
     H79S     HAL2  0.0900  28
     C710     CTL2 -0.1800  29
    H710R     HAL2  0.0900  29
    H710S     HAL2  0.0900  29
     C711     CTL2 -0.1800  30
    H711R     HAL2  0.0900  30
    H711S     HAL2  0.0900  30
     C712     CTL2 -0.1800  31
    H712R     HAL2  0.0900  31
    H712S     HAL2  0.0900  31
     C713     CTL2 -0.1800  32
    H713R     HAL2  0.0900  32
    H713S     HAL2  0.0900  32
     C714     CTL3 -0.2700  33
    H714R     HAL3  0.0900  33
    H714S     HAL3  0.0900  33
    H714T     HAL3  0.0900  33
      C51    CC2O1  0.5500  34
      O51    OC2D1 -0.5500  34
      C52     CTL2 -0.1800  35
     H52R     HAL2  0.0900  35
     H52S     HAL2  0.0900  35
      C53     CTL1  0.1700  36
     H53R     HAL1  0.0900  36
      O53      OSL -0.4900  36
      C61       CL  0.9000  36
      O61      OBL -0.6300  36
      C62     CTL2 -0.2200  36
     H62R     HAL2  0.0900  36
     H62S     HAL2  0.0900  36
      C63     CTL2 -0.1800  37
     H63R     HAL2  0.0900  37
     H63S     HAL2  0.0900  37
      C64     CTL2 -0.1800  38
     H64R     HAL2  0.0900  38
     H64S     HAL2  0.0900  38
      C65     CTL2 -0.1800  39
     H65R     HAL2  0.0900  39
     H65S     HAL2  0.0900  39
      C66     CTL2 -0.1800  40
     H66R     HAL2  0.0900  40
     H66S     HAL2  0.0900  40
      C67     CTL2 -0.1800  41
     H67R     HAL2  0.0900  41
     H67S     HAL2  0.0900  41
      C68     CTL2 -0.1800  42
     H68R     HAL2  0.0900  42
     H68S     HAL2  0.0900  42
      C69     CTL2 -0.1800  43
     H69R     HAL2  0.0900  43
     H69S     HAL2  0.0900  43
     C610     CTL2 -0.1800  44
    H610R     HAL2  0.0900  44
    H610S     HAL2  0.0900  44
     C611     CTL2 -0.1800  45
    H611R     HAL2  0.0900  45
    H611S     HAL2  0.0900  45
     C612     CTL3 -0.2700  46
    H612R     HAL3  0.0900  46
    H612S     HAL3  0.0900  46
    H612T     HAL3  0.0900  46
      C54     CTL2 -0.1800  48
     H54R     HAL2  0.0900  48
     H54S     HAL2  0.0900  48
      C55     CTL2 -0.1800  49
     H55R     HAL2  0.0900  49
     H55S     HAL2  0.0900  49
      C56     CTL2 -0.1800  50
     H56R     HAL2  0.0900  50
     H56S     HAL2  0.0900  50
      C57     CTL2 -0.1800  51
     H57R     HAL2  0.0900  51
     H57S     HAL2  0.0900  51
      C58     CTL2 -0.1800  52
     H58R     HAL2  0.0900  52
     H58S     HAL2  0.0900  52
      C59     CTL2 -0.1800  53
     H59R     HAL2  0.0900  53
     H59S     HAL2  0.0900  53
     C510     CTL2 -0.1800  54
    H510R     HAL2  0.0900  54
    H510S     HAL2  0.0900  54
     C511     CTL2 -0.1800  55
    H511R     HAL2  0.0900  55
    H511S     HAL2  0.0900  55
     C512     CTL2 -0.1800  56
    H512R     HAL2  0.0900  56
    H512S     HAL2  0.0900  56
     C513     CTL2 -0.1800  57
    H513R     HAL2  0.0900  57
    H513S     HAL2  0.0900  57
     C514     CTL3 -0.2700  58
    H514R     HAL3  0.0900  58
    H514S     HAL3  0.0900  58
    H514T     HAL3  0.0900  58
      C33     CTL1  0.1400  59
     H33R     HAL1  0.0900  59
      O33      OH1 -0.6600  59
     HO33        H  0.4300  59
      C34     CTL2 -0.1800  60
     H34R     HAL2  0.0900  60
     H34S     HAL2  0.0900  60
      C35     CTL2 -0.1800  61
     H35R     HAL2  0.0900  61
     H35S     HAL2  0.0900  61
      C36     CTL2 -0.1800  62
     H36R     HAL2  0.0900  62
     H36S     HAL2  0.0900  62
      C37     CTL2 -0.1800  63
     H37R     HAL2  0.0900  63
     H37S     HAL2  0.0900  63
      C38     CTL2 -0.1800  64
     H38R     HAL2  0.0900  64
     H38S     HAL2  0.0900  64
      C39     CTL2 -0.1800  65
     H39R     HAL2  0.0900  65
     H39S     HAL2  0.0900  65
     C310     CTL2 -0.1800  66
    H310R     HAL2  0.0900  66
    H310S     HAL2  0.0900  66
     C311     CTL2 -0.1800  67
    H311R     HAL2  0.0900  67
    H311S     HAL2  0.0900  67
     C312     CTL2 -0.1800  68
    H312R     HAL2  0.0900  68
    H312S     HAL2  0.0900  68
     C313     CTL2 -0.1800  69
    H313R     HAL2  0.0900  69
    H313S     HAL2  0.0900  69
     C314     CTL3 -0.2700  70
    H314R     HAL3  0.0900  70
    H314S     HAL3  0.0900  70
    H314T     HAL3  0.0900  70
      C11    CC2O1  0.5500  71
      O11    OC2D1 -0.5500  71
      C12     CTL2 -0.1800  72
     H12R     HAL2  0.0900  72
     H12S     HAL2  0.0900  72
      C13     CTL1  0.1400  73
     H13R     HAL1  0.0900  73
      O13      OH1 -0.6600  73
     HO13        H  0.4300  73
      C14     CTL2 -0.1800  74
     H14R     HAL2  0.0900  74
     H14S     HAL2  0.0900  74
      C15     CTL2 -0.1800  75
     H15R     HAL2  0.0900  75
     H15S     HAL2  0.0900  75
      C16     CTL2 -0.1800  76
     H16R     HAL2  0.0900  76
     H16S     HAL2  0.0900  76
      C17     CTL2 -0.1800  77
     H17R     HAL2  0.0900  77
     H17S     HAL2  0.0900  77
      C18     CTL2 -0.1800  78
     H18R     HAL2  0.0900  78
     H18S     HAL2  0.0900  78
      C19     CTL2 -0.1800  79
     H19R     HAL2  0.0900  79
     H19S     HAL2  0.0900  79
     C110     CTL2 -0.1800  80
    H110R     HAL2  0.0900  80
    H110S     HAL2  0.0900  80
     C111     CTL2 -0.1800  81
    H111R     HAL2  0.0900  81
    H111S     HAL2  0.0900  81
     C112     CTL2 -0.1800  82
    H112R     HAL2  0.0900  82
    H112S     HAL2  0.0900  82
     C113     CTL2 -0.1800  83
    H113R     HAL2  0.0900  83
    H113S     HAL2  0.0900  83
     C114     CTL3 -0.2700  84
    H114R     HAL3  0.0900  84
    H114S     HAL3  0.0900  84
    H114T     HAL3  0.0900  84
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814 H814T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ ECLIPB ]
; Escherichia coli lipid A type 2
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL2 -0.1800  20
    H812R     HAL2  0.0900  20
    H812S     HAL2  0.0900  20
     C813     CTL2 -0.1800  21
    H813R     HAL2  0.0900  21
    H813S     HAL2  0.0900  21
     C814     CTL3 -0.2700  22
    H814R     HAL3  0.0900  22
    H814S     HAL3  0.0900  22
    H814T     HAL3  0.0900  22
      C74     CTL2 -0.1800  23
     H74R     HAL2  0.0900  23
     H74S     HAL2  0.0900  23
      C75     CTL2 -0.1800  24
     H75R     HAL2  0.0900  24
     H75S     HAL2  0.0900  24
      C76     CTL2 -0.1800  25
     H76R     HAL2  0.0900  25
     H76S     HAL2  0.0900  25
      C77     CTL2 -0.1800  26
     H77R     HAL2  0.0900  26
     H77S     HAL2  0.0900  26
      C78     CTL2 -0.1800  27
     H78R     HAL2  0.0900  27
     H78S     HAL2  0.0900  27
      C79     CTL2 -0.1800  28
     H79R     HAL2  0.0900  28
     H79S     HAL2  0.0900  28
     C710     CTL2 -0.1800  29
    H710R     HAL2  0.0900  29
    H710S     HAL2  0.0900  29
     C711     CTL2 -0.1800  30
    H711R     HAL2  0.0900  30
    H711S     HAL2  0.0900  30
     C712     CTL2 -0.1800  31
    H712R     HAL2  0.0900  31
    H712S     HAL2  0.0900  31
     C713     CTL2 -0.1800  32
    H713R     HAL2  0.0900  32
    H713S     HAL2  0.0900  32
     C714     CTL3 -0.2700  33
    H714R     HAL3  0.0900  33
    H714S     HAL3  0.0900  33
    H714T     HAL3  0.0900  33
      C51    CC2O1  0.5500  34
      O51    OC2D1 -0.5500  34
      C52     CTL2 -0.1800  35
     H52R     HAL2  0.0900  35
     H52S     HAL2  0.0900  35
      C53     CTL1  0.1700  36
     H53R     HAL1  0.0900  36
      O53      OSL -0.4900  36
      C61       CL  0.9000  36
      O61      OBL -0.6300  36
      C62     CTL2 -0.2200  36
     H62R     HAL2  0.0900  36
     H62S     HAL2  0.0900  36
      C63     CTL2 -0.1800  37
     H63R     HAL2  0.0900  37
     H63S     HAL2  0.0900  37
      C64     CTL2 -0.1800  38
     H64R     HAL2  0.0900  38
     H64S     HAL2  0.0900  38
      C65     CTL2 -0.1800  39
     H65R     HAL2  0.0900  39
     H65S     HAL2  0.0900  39
      C66     CTL2 -0.1800  40
     H66R     HAL2  0.0900  40
     H66S     HAL2  0.0900  40
      C67     CTL2 -0.1800  41
     H67R     HAL2  0.0900  41
     H67S     HAL2  0.0900  41
      C68     CTL2 -0.1800  42
     H68R     HAL2  0.0900  42
     H68S     HAL2  0.0900  42
      C69     CTL2 -0.1800  43
     H69R     HAL2  0.0900  43
     H69S     HAL2  0.0900  43
     C610     CTL2 -0.1800  44
    H610R     HAL2  0.0900  44
    H610S     HAL2  0.0900  44
     C611     CTL2 -0.1800  45
    H611R     HAL2  0.0900  45
    H611S     HAL2  0.0900  45
     C612     CTL3 -0.2700  46
    H612R     HAL3  0.0900  46
    H612S     HAL3  0.0900  46
    H612T     HAL3  0.0900  46
      C54     CTL2 -0.1800  48
     H54R     HAL2  0.0900  48
     H54S     HAL2  0.0900  48
      C55     CTL2 -0.1800  49
     H55R     HAL2  0.0900  49
     H55S     HAL2  0.0900  49
      C56     CTL2 -0.1800  50
     H56R     HAL2  0.0900  50
     H56S     HAL2  0.0900  50
      C57     CTL2 -0.1800  51
     H57R     HAL2  0.0900  51
     H57S     HAL2  0.0900  51
      C58     CTL2 -0.1800  52
     H58R     HAL2  0.0900  52
     H58S     HAL2  0.0900  52
      C59     CTL2 -0.1800  53
     H59R     HAL2  0.0900  53
     H59S     HAL2  0.0900  53
     C510     CTL2 -0.1800  54
    H510R     HAL2  0.0900  54
    H510S     HAL2  0.0900  54
     C511     CTL2 -0.1800  55
    H511R     HAL2  0.0900  55
    H511S     HAL2  0.0900  55
     C512     CTL2 -0.1800  56
    H512R     HAL2  0.0900  56
    H512S     HAL2  0.0900  56
     C513     CTL2 -0.1800  57
    H513R     HAL2  0.0900  57
    H513S     HAL2  0.0900  57
     C514     CTL3 -0.2700  58
    H514R     HAL3  0.0900  58
    H514S     HAL3  0.0900  58
    H514T     HAL3  0.0900  58
      C33     CTL1  0.1400  59
     H33R     HAL1  0.0900  59
      O33      OH1 -0.6600  59
     HO33        H  0.4300  59
      C34     CTL2 -0.1800  60
     H34R     HAL2  0.0900  60
     H34S     HAL2  0.0900  60
      C35     CTL2 -0.1800  61
     H35R     HAL2  0.0900  61
     H35S     HAL2  0.0900  61
      C36     CTL2 -0.1800  62
     H36R     HAL2  0.0900  62
     H36S     HAL2  0.0900  62
      C37     CTL2 -0.1800  63
     H37R     HAL2  0.0900  63
     H37S     HAL2  0.0900  63
      C38     CTL2 -0.1800  64
     H38R     HAL2  0.0900  64
     H38S     HAL2  0.0900  64
      C39     CTL2 -0.1800  65
     H39R     HAL2  0.0900  65
     H39S     HAL2  0.0900  65
     C310     CTL2 -0.1800  66
    H310R     HAL2  0.0900  66
    H310S     HAL2  0.0900  66
     C311     CTL2 -0.1800  67
    H311R     HAL2  0.0900  67
    H311S     HAL2  0.0900  67
     C312     CTL2 -0.1800  68
    H312R     HAL2  0.0900  68
    H312S     HAL2  0.0900  68
     C313     CTL2 -0.1800  69
    H313R     HAL2  0.0900  69
    H313S     HAL2  0.0900  69
     C314     CTL3 -0.2700  70
    H314R     HAL3  0.0900  70
    H314S     HAL3  0.0900  70
    H314T     HAL3  0.0900  70
      C11    CC2O1  0.5500  71
      O11    OC2D1 -0.5500  71
      C12     CTL2 -0.1800  72
     H12R     HAL2  0.0900  72
     H12S     HAL2  0.0900  72
      C13     CTL1  0.1700  73
     H13R     HAL1  0.0900  73
      O13      OSL -0.4900  73
      C21       CL  0.8600  73
      O21      OBL -0.6300  73
      C22     CTL2 -0.1800  74
     H22S     HAL2  0.0900  74
     H22R     HAL2  0.0900  74
      C23     CTL2 -0.1800  75
     H23R     HAL2  0.0900  75
     H23S     HAL2  0.0900  75
      C24     CTL2 -0.1800  76
     H24R     HAL2  0.0900  76
     H24S     HAL2  0.0900  76
      C25     CTL2 -0.1800  77
     H25R     HAL2  0.0900  77
     H25S     HAL2  0.0900  77
      C26     CTL2 -0.1800  78
     H26R     HAL2  0.0900  78
     H26S     HAL2  0.0900  78
      C27     CTL2 -0.1800  79
     H27R     HAL2  0.0900  79
     H27S     HAL2  0.0900  79
      C28     CTL2 -0.1800  80
     H28R     HAL2  0.0900  80
     H28S     HAL2  0.0900  80
      C29     CTL2 -0.1800  81
     H29R     HAL2  0.0900  81
     H29S     HAL2  0.0900  81
     C210     CTL2 -0.1800  82
    H210R     HAL2  0.0900  82
    H210S     HAL2  0.0900  82
     C211     CTL2 -0.1800  83
    H211R     HAL2  0.0900  83
    H211S     HAL2  0.0900  83
     C212     CTL2 -0.1800  84
    H212R     HAL2  0.0900  84
    H212S     HAL2  0.0900  84
     C213     CTL2 -0.1800  85
    H213R     HAL2  0.0900  85
    H213S     HAL2  0.0900  85
     C214     CTL2 -0.1800  86
    H214R     HAL2  0.0900  86
    H214S     HAL2  0.0900  86
     C215     CTL2 -0.1800  87
    H215R     HAL2  0.0900  87
    H215S     HAL2  0.0900  87
     C216     CTL3 -0.2700  88
    H216R     HAL3  0.0900  88
    H216S     HAL3  0.0900  88
    H216T     HAL3  0.0900  88
      C14     CTL2 -0.1800  90
     H14R     HAL2  0.0900  90
     H14S     HAL2  0.0900  90
      C15     CTL2 -0.1800  91
     H15R     HAL2  0.0900  91
     H15S     HAL2  0.0900  91
      C16     CTL2 -0.1800  92
     H16R     HAL2  0.0900  92
     H16S     HAL2  0.0900  92
      C17     CTL2 -0.1800  93
     H17R     HAL2  0.0900  93
     H17S     HAL2  0.0900  93
      C18     CTL2 -0.1800  94
     H18R     HAL2  0.0900  94
     H18S     HAL2  0.0900  94
      C19     CTL2 -0.1800  95
     H19R     HAL2  0.0900  95
     H19S     HAL2  0.0900  95
     C110     CTL2 -0.1800  96
    H110R     HAL2  0.0900  96
    H110S     HAL2  0.0900  96
     C111     CTL2 -0.1800  97
    H111R     HAL2  0.0900  97
    H111S     HAL2  0.0900  97
     C112     CTL2 -0.1800  98
    H112R     HAL2  0.0900  98
    H112S     HAL2  0.0900  98
     C113     CTL2 -0.1800  99
    H113R     HAL2  0.0900  99
    H113S     HAL2  0.0900  99
     C114     CTL3 -0.2700 100
    H114R     HAL3  0.0900 100
    H114S     HAL3  0.0900 100
    H114T     HAL3  0.0900 100
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814 H814T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212  C213
     C213 H213R
     C213 H213S
     C213  C214
     C214 H214R
     C214 H214S
     C214  C215
     C215 H215R
     C215 H215S
     C215  C216
     C216 H216R
     C216 H216S
     C216 H216T
      C13   O13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ ECLIPC ]
; Escherichia coli lipid A type 3
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1400  10
     H73R     HAL1  0.0900  10
      O73      OH1 -0.6600  10
     HO73        H  0.4300  10
      C74     CTL2 -0.1800  11
     H74R     HAL2  0.0900  11
     H74S     HAL2  0.0900  11
      C75     CTL2 -0.1800  12
     H75R     HAL2  0.0900  12
     H75S     HAL2  0.0900  12
      C76     CTL2 -0.1800  13
     H76R     HAL2  0.0900  13
     H76S     HAL2  0.0900  13
      C77     CTL2 -0.1800  14
     H77R     HAL2  0.0900  14
     H77S     HAL2  0.0900  14
      C78     CTL2 -0.1800  15
     H78R     HAL2  0.0900  15
     H78S     HAL2  0.0900  15
      C79     CTL2 -0.1800  16
     H79R     HAL2  0.0900  16
     H79S     HAL2  0.0900  16
     C710     CTL2 -0.1800  17
    H710R     HAL2  0.0900  17
    H710S     HAL2  0.0900  17
     C711     CTL2 -0.1800  18
    H711R     HAL2  0.0900  18
    H711S     HAL2  0.0900  18
     C712     CTL2 -0.1800  19
    H712R     HAL2  0.0900  19
    H712S     HAL2  0.0900  19
     C713     CTL2 -0.1800  20
    H713R     HAL2  0.0900  20
    H713S     HAL2  0.0900  20
     C714     CTL3 -0.2700  21
    H714R     HAL3  0.0900  21
    H714S     HAL3  0.0900  21
    H714T     HAL3  0.0900  21
      C51    CC2O1  0.5500  22
      O51    OC2D1 -0.5500  22
      C52     CTL2 -0.1800  23
     H52R     HAL2  0.0900  23
     H52S     HAL2  0.0900  23
      C53     CTL1  0.1700  24
     H53R     HAL1  0.0900  24
      O53      OSL -0.4900  24
      C61       CL  0.9000  24
      O61      OBL -0.6300  24
      C62     CTL2 -0.2200  24
     H62R     HAL2  0.0900  24
     H62S     HAL2  0.0900  24
      C63     CTL2 -0.1800  25
     H63R     HAL2  0.0900  25
     H63S     HAL2  0.0900  25
      C64     CTL2 -0.1800  26
     H64R     HAL2  0.0900  26
     H64S     HAL2  0.0900  26
      C65     CTL2 -0.1800  27
     H65R     HAL2  0.0900  27
     H65S     HAL2  0.0900  27
      C66     CTL2 -0.1800  28
     H66R     HAL2  0.0900  28
     H66S     HAL2  0.0900  28
      C67     CTL2 -0.1800  29
     H67R     HAL2  0.0900  29
     H67S     HAL2  0.0900  29
      C68     CTL2 -0.1800  30
     H68R     HAL2  0.0900  30
     H68S     HAL2  0.0900  30
      C69     CTL2 -0.1800  31
     H69R     HAL2  0.0900  31
     H69S     HAL2  0.0900  31
     C610     CTL2 -0.1800  32
    H610R     HAL2  0.0900  32
    H610S     HAL2  0.0900  32
     C611     CTL2 -0.1800  33
    H611R     HAL2  0.0900  33
    H611S     HAL2  0.0900  33
     C612     CTL3 -0.2700  34
    H612R     HAL3  0.0900  34
    H612S     HAL3  0.0900  34
    H612T     HAL3  0.0900  34
      C54     CTL2 -0.1800  36
     H54R     HAL2  0.0900  36
     H54S     HAL2  0.0900  36
      C55     CTL2 -0.1800  37
     H55R     HAL2  0.0900  37
     H55S     HAL2  0.0900  37
      C56     CTL2 -0.1800  38
     H56R     HAL2  0.0900  38
     H56S     HAL2  0.0900  38
      C57     CTL2 -0.1800  39
     H57R     HAL2  0.0900  39
     H57S     HAL2  0.0900  39
      C58     CTL2 -0.1800  40
     H58R     HAL2  0.0900  40
     H58S     HAL2  0.0900  40
      C59     CTL2 -0.1800  41
     H59R     HAL2  0.0900  41
     H59S     HAL2  0.0900  41
     C510     CTL2 -0.1800  42
    H510R     HAL2  0.0900  42
    H510S     HAL2  0.0900  42
     C511     CTL2 -0.1800  43
    H511R     HAL2  0.0900  43
    H511S     HAL2  0.0900  43
     C512     CTL2 -0.1800  44
    H512R     HAL2  0.0900  44
    H512S     HAL2  0.0900  44
     C513     CTL2 -0.1800  45
    H513R     HAL2  0.0900  45
    H513S     HAL2  0.0900  45
     C514     CTL3 -0.2700  46
    H514R     HAL3  0.0900  46
    H514S     HAL3  0.0900  46
    H514T     HAL3  0.0900  46
      C33     CTL1  0.1400  47
     H33R     HAL1  0.0900  47
      O33      OH1 -0.6600  47
     HO33        H  0.4300  47
      C34     CTL2 -0.1800  48
     H34R     HAL2  0.0900  48
     H34S     HAL2  0.0900  48
      C35     CTL2 -0.1800  49
     H35R     HAL2  0.0900  49
     H35S     HAL2  0.0900  49
      C36     CTL2 -0.1800  50
     H36R     HAL2  0.0900  50
     H36S     HAL2  0.0900  50
      C37     CTL2 -0.1800  51
     H37R     HAL2  0.0900  51
     H37S     HAL2  0.0900  51
      C38     CTL2 -0.1800  52
     H38R     HAL2  0.0900  52
     H38S     HAL2  0.0900  52
      C39     CTL2 -0.1800  53
     H39R     HAL2  0.0900  53
     H39S     HAL2  0.0900  53
     C310     CTL2 -0.1800  54
    H310R     HAL2  0.0900  54
    H310S     HAL2  0.0900  54
     C311     CTL2 -0.1800  55
    H311R     HAL2  0.0900  55
    H311S     HAL2  0.0900  55
     C312     CTL2 -0.1800  56
    H312R     HAL2  0.0900  56
    H312S     HAL2  0.0900  56
     C313     CTL2 -0.1800  57
    H313R     HAL2  0.0900  57
    H313S     HAL2  0.0900  57
     C314     CTL3 -0.2700  58
    H314R     HAL3  0.0900  58
    H314S     HAL3  0.0900  58
    H314T     HAL3  0.0900  58
      C11    CC2O1  0.5500  59
      O11    OC2D1 -0.5500  59
      C12     CTL2 -0.1800  60
     H12R     HAL2  0.0900  60
     H12S     HAL2  0.0900  60
      C13     CTL1  0.1400  61
     H13R     HAL1  0.0900  61
      O13      OH1 -0.6600  61
     HO13        H  0.4300  61
      C14     CTL2 -0.1800  62
     H14R     HAL2  0.0900  62
     H14S     HAL2  0.0900  62
      C15     CTL2 -0.1800  63
     H15R     HAL2  0.0900  63
     H15S     HAL2  0.0900  63
      C16     CTL2 -0.1800  64
     H16R     HAL2  0.0900  64
     H16S     HAL2  0.0900  64
      C17     CTL2 -0.1800  65
     H17R     HAL2  0.0900  65
     H17S     HAL2  0.0900  65
      C18     CTL2 -0.1800  66
     H18R     HAL2  0.0900  66
     H18S     HAL2  0.0900  66
      C19     CTL2 -0.1800  67
     H19R     HAL2  0.0900  67
     H19S     HAL2  0.0900  67
     C110     CTL2 -0.1800  68
    H110R     HAL2  0.0900  68
    H110S     HAL2  0.0900  68
     C111     CTL2 -0.1800  69
    H111R     HAL2  0.0900  69
    H111S     HAL2  0.0900  69
     C112     CTL2 -0.1800  70
    H112R     HAL2  0.0900  70
    H112S     HAL2  0.0900  70
     C113     CTL2 -0.1800  71
    H113R     HAL2  0.0900  71
    H113S     HAL2  0.0900  71
     C114     CTL3 -0.2700  72
    H114R     HAL3  0.0900  72
    H114S     HAL3  0.0900  72
    H114T     HAL3  0.0900  72
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      O73  HO73
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ HPLIPA ]
; Helicobacter pylori lipid A type 1
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161  0.1400   3
      HB4     HCA1  0.0900   3
      OB4    OC311 -0.6500   3
     HOB4     HCP1  0.4200   3
      CB3   CC3161  0.1400   4
      OB3    OC311 -0.6500   4
     HOB3     HCP1  0.4200   4
      HB3     HCA1  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
       NC    NG3P3 -0.3000   8
     HNC1     HGP2  0.3300   8
     HNC2     HGP2  0.3300   8
     HNC3     HGP2  0.3300   8
      CC2    CG324  0.1300   8
     HC21     HGA2  0.0900   8
     HC22     HGA2  0.0900   8
      CC1    CG321 -0.0800   9
     HC11     HGA2  0.0900   9
     HC12     HGA2  0.0900   9
      OC1    OC30P -0.5400   9
       PA       PC  1.5000   9
      OA1    OC30P -0.5400   9
     OPA3    OC2DP -0.7600   9
     OPA4    OC2DP -0.7600   9
      CA3   CC3161  0.1700  10
      HA3     HCA1  0.0900  10
      OA3    OC301 -0.4900  10
      C31       CL  0.9000  10
      O31      OBL -0.6300  10
      C32     CTL2 -0.2200  10
     H32R     HAL2  0.0900  10
     H32S     HAL2  0.0900  10
      CA2   CC3161  0.0700  11
      HA2     HCA1  0.0900  11
      NA2    NC2D1 -0.4700  11
     HNA2     HCP1  0.3100  11
      C51    CC2O1  0.5500  12
      O51    OC2D1 -0.5500  12
      C52     CTL2 -0.1800  13
     H52R     HAL2  0.0900  13
     H52S     HAL2  0.0900  13
      C53     CTL1  0.1700  14
     H53R     HAL1  0.0900  14
      O53      OSL -0.4900  14
      C61       CL  0.9000  14
      O61      OBL -0.6300  14
      C62     CTL2 -0.2200  14
     H62R     HAL2  0.0900  14
     H62S     HAL2  0.0900  14
      C63     CTL2 -0.1800  15
     H63R     HAL2  0.0900  15
     H63S     HAL2  0.0900  15
      C64     CTL2 -0.1800  16
     H64R     HAL2  0.0900  16
     H64S     HAL2  0.0900  16
      C65     CTL2 -0.1800  17
     H65R     HAL2  0.0900  17
     H65S     HAL2  0.0900  17
      C66     CTL2 -0.1800  18
     H66R     HAL2  0.0900  18
     H66S     HAL2  0.0900  18
      C67     CTL2 -0.1800  19
     H67R     HAL2  0.0900  19
     H67S     HAL2  0.0900  19
      C68     CTL2 -0.1800  20
     H68R     HAL2  0.0900  20
     H68S     HAL2  0.0900  20
      C69     CTL2 -0.1800  21
     H69R     HAL2  0.0900  21
     H69S     HAL2  0.0900  21
     C610     CTL2 -0.1800  22
    H610R     HAL2  0.0900  22
    H610S     HAL2  0.0900  22
     C611     CTL2 -0.1800  23
    H611R     HAL2  0.0900  23
    H611S     HAL2  0.0900  23
     C612     CTL2 -0.1800  24
    H612R     HAL2  0.0900  24
    H612S     HAL2  0.0900  24
     C613     CTL2 -0.1800  25
    H613R     HAL2  0.0900  25
    H613S     HAL2  0.0900  25
     C614     CTL2 -0.1800  26
    H614R     HAL2  0.0900  26
    H614S     HAL2  0.0900  26
     C615     CTL2 -0.1800  27
    H615R     HAL2  0.0900  27
    H615S     HAL2  0.0900  27
     C616     CTL2 -0.1800  28
    H616R     HAL2  0.0900  28
    H616S     HAL2  0.0900  28
     C617     CTL2 -0.1800  29
    H617R     HAL2  0.0900  29
    H617S     HAL2  0.0900  29
     C618     CTL3 -0.2700  30
    H618R     HAL3  0.0900  30
    H618S     HAL3  0.0900  30
    H618T     HAL3  0.0900  30
      C54     CTL2 -0.1800  32
     H54R     HAL2  0.0900  32
     H54S     HAL2  0.0900  32
      C55     CTL2 -0.1800  33
     H55R     HAL2  0.0900  33
     H55S     HAL2  0.0900  33
      C56     CTL2 -0.1800  34
     H56R     HAL2  0.0900  34
     H56S     HAL2  0.0900  34
      C57     CTL2 -0.1800  35
     H57R     HAL2  0.0900  35
     H57S     HAL2  0.0900  35
      C58     CTL2 -0.1800  36
     H58R     HAL2  0.0900  36
     H58S     HAL2  0.0900  36
      C59     CTL2 -0.1800  37
     H59R     HAL2  0.0900  37
     H59S     HAL2  0.0900  37
     C510     CTL2 -0.1800  38
    H510R     HAL2  0.0900  38
    H510S     HAL2  0.0900  38
     C511     CTL2 -0.1800  39
    H511R     HAL2  0.0900  39
    H511S     HAL2  0.0900  39
     C512     CTL2 -0.1800  40
    H512R     HAL2  0.0900  40
    H512S     HAL2  0.0900  40
     C513     CTL2 -0.1800  41
    H513R     HAL2  0.0900  41
    H513S     HAL2  0.0900  41
     C514     CTL2 -0.1800  42
    H514R     HAL2  0.0900  42
    H514S     HAL2  0.0900  42
     C515     CTL2 -0.1800  43
    H515R     HAL2  0.0900  43
    H515S     HAL2  0.0900  43
     C516     CTL2 -0.1800  44
    H516R     HAL2  0.0900  44
    H516S     HAL2  0.0900  44
     C517     CTL2 -0.1800  45
    H517R     HAL2  0.0900  45
    H517S     HAL2  0.0900  45
     C518     CTL3 -0.2700  46
    H518R     HAL3  0.0900  46
    H518S     HAL3  0.0900  46
    H518T     HAL3  0.0900  46
      C33     CTL1  0.1400  47
     H33R     HAL1  0.0900  47
      O33      OH1 -0.6600  47
     HO33        H  0.4300  47
      C34     CTL2 -0.1800  48
     H34R     HAL2  0.0900  48
     H34S     HAL2  0.0900  48
      C35     CTL2 -0.1800  49
     H35R     HAL2  0.0900  49
     H35S     HAL2  0.0900  49
      C36     CTL2 -0.1800  50
     H36R     HAL2  0.0900  50
     H36S     HAL2  0.0900  50
      C37     CTL2 -0.1800  51
     H37R     HAL2  0.0900  51
     H37S     HAL2  0.0900  51
      C38     CTL2 -0.1800  52
     H38R     HAL2  0.0900  52
     H38S     HAL2  0.0900  52
      C39     CTL2 -0.1800  53
     H39R     HAL2  0.0900  53
     H39S     HAL2  0.0900  53
     C310     CTL2 -0.1800  54
    H310R     HAL2  0.0900  54
    H310S     HAL2  0.0900  54
     C311     CTL2 -0.1800  55
    H311R     HAL2  0.0900  55
    H311S     HAL2  0.0900  55
     C312     CTL2 -0.1800  56
    H312R     HAL2  0.0900  56
    H312S     HAL2  0.0900  56
     C313     CTL2 -0.1800  57
    H313R     HAL2  0.0900  57
    H313S     HAL2  0.0900  57
     C314     CTL2 -0.1800  58
    H314R     HAL2  0.0900  58
    H314S     HAL2  0.0900  58
     C315     CTL2 -0.1800  59
    H315R     HAL2  0.0900  59
    H315S     HAL2  0.0900  59
     C316     CTL3 -0.2700  60
    H316R     HAL3  0.0900  60
    H316S     HAL3  0.0900  60
    H316T     HAL3  0.0900  60
      C11    CC2O1  0.5500  61
      O11    OC2D1 -0.5500  61
      C12     CTL2 -0.1800  62
     H12R     HAL2  0.0900  62
     H12S     HAL2  0.0900  62
      C13     CTL1  0.1400  63
     H13R     HAL1  0.0900  63
      O13      OH1 -0.6600  63
     HO13        H  0.4300  63
      C14     CTL2 -0.1800  64
     H14R     HAL2  0.0900  64
     H14S     HAL2  0.0900  64
      C15     CTL2 -0.1800  65
     H15R     HAL2  0.0900  65
     H15S     HAL2  0.0900  65
      C16     CTL2 -0.1800  66
     H16R     HAL2  0.0900  66
     H16S     HAL2  0.0900  66
      C17     CTL2 -0.1800  67
     H17R     HAL2  0.0900  67
     H17S     HAL2  0.0900  67
      C18     CTL2 -0.1800  68
     H18R     HAL2  0.0900  68
     H18S     HAL2  0.0900  68
      C19     CTL2 -0.1800  69
     H19R     HAL2  0.0900  69
     H19S     HAL2  0.0900  69
     C110     CTL2 -0.1800  70
    H110R     HAL2  0.0900  70
    H110S     HAL2  0.0900  70
     C111     CTL2 -0.1800  71
    H111R     HAL2  0.0900  71
    H111S     HAL2  0.0900  71
     C112     CTL2 -0.1800  72
    H112R     HAL2  0.0900  72
    H112S     HAL2  0.0900  72
     C113     CTL2 -0.1800  73
    H113R     HAL2  0.0900  73
    H113S     HAL2  0.0900  73
     C114     CTL2 -0.1800  74
    H114R     HAL2  0.0900  74
    H114S     HAL2  0.0900  74
     C115     CTL2 -0.1800  75
    H115R     HAL2  0.0900  75
    H115S     HAL2  0.0900  75
     C116     CTL2 -0.1800  76
    H116R     HAL2  0.0900  76
    H116S     HAL2  0.0900  76
     C117     CTL2 -0.1800  77
    H117R     HAL2  0.0900  77
    H117S     HAL2  0.0900  77
     C118     CTL3 -0.2700  78
    H118R     HAL3  0.0900  78
    H118S     HAL3  0.0900  78
    H118T     HAL3  0.0900  78
  [ bonds ]
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614  C615
     C615 H615R
     C615 H615S
     C615  C616
     C616 H616R
     C616 H616S
     C616  C617
     C617 H617R
     C617 H617S
     C617  C618
     C618 H618R
     C618 H618S
     C618 H618T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514  C515
     C515 H515R
     C515 H515S
     C515  C516
     C516 H516R
     C516 H516S
     C516  C517
     C517 H517R
     C517 H517S
     C517  C518
     C518 H518R
     C518 H518S
     C518 H518T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314  C315
     C315 H315R
     C315 H315S
     C315  C316
     C316 H316R
     C316 H316S
     C316 H316T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114  C115
     C115 H115R
     C115 H115S
     C115  C116
     C116 H116R
     C116 H116S
     C116  C117
     C117 H117R
     C117 H117S
     C117  C118
     C118 H118R
     C118 H118S
     C118 H118T
      OB4  HOB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      CB3   OB3
      OB3  HOB3
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA   OC1
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
       NC  HNC1
       NC  HNC2
       NC  HNC3
       NC   CC2
      CC2  HC21
      CC2  HC22
      CC2   CC1
      CC1  HC11
      CC1  HC12
      CC1   OC1
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ HPLIPB ]
; Helicobacter pylori lipid A type 2
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL2 -0.1800  20
    H812R     HAL2  0.0900  20
    H812S     HAL2  0.0900  20
     C813     CTL2 -0.1800  21
    H813R     HAL2  0.0900  21
    H813S     HAL2  0.0900  21
     C814     CTL3 -0.2700  22
    H814R     HAL3  0.0900  22
    H814S     HAL3  0.0900  22
    H814T     HAL3  0.0900  22
      C74     CTL2 -0.1800  23
     H74R     HAL2  0.0900  23
     H74S     HAL2  0.0900  23
      C75     CTL2 -0.1800  24
     H75R     HAL2  0.0900  24
     H75S     HAL2  0.0900  24
      C76     CTL2 -0.1800  25
     H76R     HAL2  0.0900  25
     H76S     HAL2  0.0900  25
      C77     CTL2 -0.1800  26
     H77R     HAL2  0.0900  26
     H77S     HAL2  0.0900  26
      C78     CTL2 -0.1800  27
     H78R     HAL2  0.0900  27
     H78S     HAL2  0.0900  27
      C79     CTL2 -0.1800  28
     H79R     HAL2  0.0900  28
     H79S     HAL2  0.0900  28
     C710     CTL2 -0.1800  29
    H710R     HAL2  0.0900  29
    H710S     HAL2  0.0900  29
     C711     CTL2 -0.1800  30
    H711R     HAL2  0.0900  30
    H711S     HAL2  0.0900  30
     C712     CTL2 -0.1800  31
    H712R     HAL2  0.0900  31
    H712S     HAL2  0.0900  31
     C713     CTL2 -0.1800  32
    H713R     HAL2  0.0900  32
    H713S     HAL2  0.0900  32
     C714     CTL2 -0.1800  33
    H714R     HAL2  0.0900  33
    H714S     HAL2  0.0900  33
     C715     CTL2 -0.1800  34
    H715R     HAL2  0.0900  34
    H715S     HAL2  0.0900  34
     C716     CTL3 -0.2700  35
    H716R     HAL3  0.0900  35
    H716S     HAL3  0.0900  35
    H716T     HAL3  0.0900  35
      C51    CC2O1  0.5500  36
      O51    OC2D1 -0.5500  36
      C52     CTL2 -0.1800  37
     H52R     HAL2  0.0900  37
     H52S     HAL2  0.0900  37
      C53     CTL1  0.1700  38
     H53R     HAL1  0.0900  38
      O53      OSL -0.4900  38
      C61       CL  0.9000  38
      O61      OBL -0.6300  38
      C62     CTL2 -0.2200  38
     H62R     HAL2  0.0900  38
     H62S     HAL2  0.0900  38
      C63     CTL2 -0.1800  39
     H63R     HAL2  0.0900  39
     H63S     HAL2  0.0900  39
      C64     CTL2 -0.1800  40
     H64R     HAL2  0.0900  40
     H64S     HAL2  0.0900  40
      C65     CTL2 -0.1800  41
     H65R     HAL2  0.0900  41
     H65S     HAL2  0.0900  41
      C66     CTL2 -0.1800  42
     H66R     HAL2  0.0900  42
     H66S     HAL2  0.0900  42
      C67     CTL2 -0.1800  43
     H67R     HAL2  0.0900  43
     H67S     HAL2  0.0900  43
      C68     CTL2 -0.1800  44
     H68R     HAL2  0.0900  44
     H68S     HAL2  0.0900  44
      C69     CTL2 -0.1800  45
     H69R     HAL2  0.0900  45
     H69S     HAL2  0.0900  45
     C610     CTL2 -0.1800  46
    H610R     HAL2  0.0900  46
    H610S     HAL2  0.0900  46
     C611     CTL2 -0.1800  47
    H611R     HAL2  0.0900  47
    H611S     HAL2  0.0900  47
     C612     CTL2 -0.1800  48
    H612R     HAL2  0.0900  48
    H612S     HAL2  0.0900  48
     C613     CTL2 -0.1800  49
    H613R     HAL2  0.0900  49
    H613S     HAL2  0.0900  49
     C614     CTL2 -0.1800  50
    H614R     HAL2  0.0900  50
    H614S     HAL2  0.0900  50
     C615     CTL2 -0.1800  51
    H615R     HAL2  0.0900  51
    H615S     HAL2  0.0900  51
     C616     CTL2 -0.1800  52
    H616R     HAL2  0.0900  52
    H616S     HAL2  0.0900  52
     C617     CTL2 -0.1800  53
    H617R     HAL2  0.0900  53
    H617S     HAL2  0.0900  53
     C618     CTL3 -0.2700  54
    H618R     HAL3  0.0900  54
    H618S     HAL3  0.0900  54
    H618T     HAL3  0.0900  54
      C54     CTL2 -0.1800  56
     H54R     HAL2  0.0900  56
     H54S     HAL2  0.0900  56
      C55     CTL2 -0.1800  57
     H55R     HAL2  0.0900  57
     H55S     HAL2  0.0900  57
      C56     CTL2 -0.1800  58
     H56R     HAL2  0.0900  58
     H56S     HAL2  0.0900  58
      C57     CTL2 -0.1800  59
     H57R     HAL2  0.0900  59
     H57S     HAL2  0.0900  59
      C58     CTL2 -0.1800  60
     H58R     HAL2  0.0900  60
     H58S     HAL2  0.0900  60
      C59     CTL2 -0.1800  61
     H59R     HAL2  0.0900  61
     H59S     HAL2  0.0900  61
     C510     CTL2 -0.1800  62
    H510R     HAL2  0.0900  62
    H510S     HAL2  0.0900  62
     C511     CTL2 -0.1800  63
    H511R     HAL2  0.0900  63
    H511S     HAL2  0.0900  63
     C512     CTL2 -0.1800  64
    H512R     HAL2  0.0900  64
    H512S     HAL2  0.0900  64
     C513     CTL2 -0.1800  65
    H513R     HAL2  0.0900  65
    H513S     HAL2  0.0900  65
     C514     CTL2 -0.1800  66
    H514R     HAL2  0.0900  66
    H514S     HAL2  0.0900  66
     C515     CTL2 -0.1800  67
    H515R     HAL2  0.0900  67
    H515S     HAL2  0.0900  67
     C516     CTL2 -0.1800  68
    H516R     HAL2  0.0900  68
    H516S     HAL2  0.0900  68
     C517     CTL2 -0.1800  69
    H517R     HAL2  0.0900  69
    H517S     HAL2  0.0900  69
     C518     CTL3 -0.2700  70
    H518R     HAL3  0.0900  70
    H518S     HAL3  0.0900  70
    H518T     HAL3  0.0900  70
      C33     CTL1  0.1400  71
     H33R     HAL1  0.0900  71
      O33      OH1 -0.6600  71
     HO33        H  0.4300  71
      C34     CTL2 -0.1800  72
     H34R     HAL2  0.0900  72
     H34S     HAL2  0.0900  72
      C35     CTL2 -0.1800  73
     H35R     HAL2  0.0900  73
     H35S     HAL2  0.0900  73
      C36     CTL2 -0.1800  74
     H36R     HAL2  0.0900  74
     H36S     HAL2  0.0900  74
      C37     CTL2 -0.1800  75
     H37R     HAL2  0.0900  75
     H37S     HAL2  0.0900  75
      C38     CTL2 -0.1800  76
     H38R     HAL2  0.0900  76
     H38S     HAL2  0.0900  76
      C39     CTL2 -0.1800  77
     H39R     HAL2  0.0900  77
     H39S     HAL2  0.0900  77
     C310     CTL2 -0.1800  78
    H310R     HAL2  0.0900  78
    H310S     HAL2  0.0900  78
     C311     CTL2 -0.1800  79
    H311R     HAL2  0.0900  79
    H311S     HAL2  0.0900  79
     C312     CTL2 -0.1800  80
    H312R     HAL2  0.0900  80
    H312S     HAL2  0.0900  80
     C313     CTL2 -0.1800  81
    H313R     HAL2  0.0900  81
    H313S     HAL2  0.0900  81
     C314     CTL2 -0.1800  82
    H314R     HAL2  0.0900  82
    H314S     HAL2  0.0900  82
     C315     CTL2 -0.1800  83
    H315R     HAL2  0.0900  83
    H315S     HAL2  0.0900  83
     C316     CTL3 -0.2700  84
    H316R     HAL3  0.0900  84
    H316S     HAL3  0.0900  84
    H316T     HAL3  0.0900  84
      C11    CC2O1  0.5500  85
      O11    OC2D1 -0.5500  85
      C12     CTL2 -0.1800  86
     H12R     HAL2  0.0900  86
     H12S     HAL2  0.0900  86
      C13     CTL1  0.1400  87
     H13R     HAL1  0.0900  87
      O13      OH1 -0.6600  87
     HO13        H  0.4300  87
      C14     CTL2 -0.1800  88
     H14R     HAL2  0.0900  88
     H14S     HAL2  0.0900  88
      C15     CTL2 -0.1800  89
     H15R     HAL2  0.0900  89
     H15S     HAL2  0.0900  89
      C16     CTL2 -0.1800  90
     H16R     HAL2  0.0900  90
     H16S     HAL2  0.0900  90
      C17     CTL2 -0.1800  91
     H17R     HAL2  0.0900  91
     H17S     HAL2  0.0900  91
      C18     CTL2 -0.1800  92
     H18R     HAL2  0.0900  92
     H18S     HAL2  0.0900  92
      C19     CTL2 -0.1800  93
     H19R     HAL2  0.0900  93
     H19S     HAL2  0.0900  93
     C110     CTL2 -0.1800  94
    H110R     HAL2  0.0900  94
    H110S     HAL2  0.0900  94
     C111     CTL2 -0.1800  95
    H111R     HAL2  0.0900  95
    H111S     HAL2  0.0900  95
     C112     CTL2 -0.1800  96
    H112R     HAL2  0.0900  96
    H112S     HAL2  0.0900  96
     C113     CTL2 -0.1800  97
    H113R     HAL2  0.0900  97
    H113S     HAL2  0.0900  97
     C114     CTL2 -0.1800  98
    H114R     HAL2  0.0900  98
    H114S     HAL2  0.0900  98
     C115     CTL2 -0.1800  99
    H115R     HAL2  0.0900  99
    H115S     HAL2  0.0900  99
     C116     CTL2 -0.1800 100
    H116R     HAL2  0.0900 100
    H116S     HAL2  0.0900 100
     C117     CTL2 -0.1800 101
    H117R     HAL2  0.0900 101
    H117S     HAL2  0.0900 101
     C118     CTL3 -0.2700 102
    H118R     HAL3  0.0900 102
    H118S     HAL3  0.0900 102
    H118T     HAL3  0.0900 102
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814 H814T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714  C715
     C715 H715R
     C715 H715S
     C715  C716
     C716 H716R
     C716 H716S
     C716 H716T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614  C615
     C615 H615R
     C615 H615S
     C615  C616
     C616 H616R
     C616 H616S
     C616  C617
     C617 H617R
     C617 H617S
     C617  C618
     C618 H618R
     C618 H618S
     C618 H618T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514  C515
     C515 H515R
     C515 H515S
     C515  C516
     C516 H516R
     C516 H516S
     C516  C517
     C517 H517R
     C517 H517S
     C517  C518
     C518 H518R
     C518 H518S
     C518 H518T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314  C315
     C315 H315R
     C315 H315S
     C315  C316
     C316 H316R
     C316 H316S
     C316 H316T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114  C115
     C115 H115R
     C115 H115S
     C115  C116
     C116 H116R
     C116 H116S
     C116  C117
     C117 H117R
     C117 H117S
     C117  C118
     C118 H118R
     C118 H118S
     C118 H118T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ KPLIPA ]
; Klebsiella pneumonia lipid A type 1
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL2 -0.1800  20
    H812R     HAL2  0.0900  20
    H812S     HAL2  0.0900  20
     C813     CTL2 -0.1800  21
    H813R     HAL2  0.0900  21
    H813S     HAL2  0.0900  21
     C814     CTL3 -0.2700  22
    H814R     HAL3  0.0900  22
    H814S     HAL3  0.0900  22
    H814T     HAL3  0.0900  22
      C74     CTL2 -0.1800  23
     H74R     HAL2  0.0900  23
     H74S     HAL2  0.0900  23
      C75     CTL2 -0.1800  24
     H75R     HAL2  0.0900  24
     H75S     HAL2  0.0900  24
      C76     CTL2 -0.1800  25
     H76R     HAL2  0.0900  25
     H76S     HAL2  0.0900  25
      C77     CTL2 -0.1800  26
     H77R     HAL2  0.0900  26
     H77S     HAL2  0.0900  26
      C78     CTL2 -0.1800  27
     H78R     HAL2  0.0900  27
     H78S     HAL2  0.0900  27
      C79     CTL2 -0.1800  28
     H79R     HAL2  0.0900  28
     H79S     HAL2  0.0900  28
     C710     CTL2 -0.1800  29
    H710R     HAL2  0.0900  29
    H710S     HAL2  0.0900  29
     C711     CTL2 -0.1800  30
    H711R     HAL2  0.0900  30
    H711S     HAL2  0.0900  30
     C712     CTL2 -0.1800  31
    H712R     HAL2  0.0900  31
    H712S     HAL2  0.0900  31
     C713     CTL2 -0.1800  32
    H713R     HAL2  0.0900  32
    H713S     HAL2  0.0900  32
     C714     CTL3 -0.2700  33
    H714R     HAL3  0.0900  33
    H714S     HAL3  0.0900  33
    H714T     HAL3  0.0900  33
      C51    CC2O1  0.5500  34
      O51    OC2D1 -0.5500  34
      C52     CTL2 -0.1800  35
     H52R     HAL2  0.0900  35
     H52S     HAL2  0.0900  35
      C53     CTL1  0.1700  36
     H53R     HAL1  0.0900  36
      O53      OSL -0.4900  36
      C61       CL  0.9000  36
      O61      OBL -0.6300  36
      C62     CTL2 -0.2200  36
     H62R     HAL2  0.0900  36
     H62S     HAL2  0.0900  36
      C63     CTL2 -0.1800  37
     H63R     HAL2  0.0900  37
     H63S     HAL2  0.0900  37
      C64     CTL2 -0.1800  38
     H64R     HAL2  0.0900  38
     H64S     HAL2  0.0900  38
      C65     CTL2 -0.1800  39
     H65R     HAL2  0.0900  39
     H65S     HAL2  0.0900  39
      C66     CTL2 -0.1800  40
     H66R     HAL2  0.0900  40
     H66S     HAL2  0.0900  40
      C67     CTL2 -0.1800  41
     H67R     HAL2  0.0900  41
     H67S     HAL2  0.0900  41
      C68     CTL2 -0.1800  42
     H68R     HAL2  0.0900  42
     H68S     HAL2  0.0900  42
      C69     CTL2 -0.1800  43
     H69R     HAL2  0.0900  43
     H69S     HAL2  0.0900  43
     C610     CTL2 -0.1800  44
    H610R     HAL2  0.0900  44
    H610S     HAL2  0.0900  44
     C611     CTL2 -0.1800  45
    H611R     HAL2  0.0900  45
    H611S     HAL2  0.0900  45
     C612     CTL2 -0.1800  46
    H612R     HAL2  0.0900  46
    H612S     HAL2  0.0900  46
     C613     CTL2 -0.1800  47
    H613R     HAL2  0.0900  47
    H613S     HAL2  0.0900  47
     C614     CTL3 -0.2700  48
    H614R     HAL3  0.0900  48
    H614S     HAL3  0.0900  48
    H614T     HAL3  0.0900  48
      C54     CTL2 -0.1800  49
     H54R     HAL2  0.0900  49
     H54S     HAL2  0.0900  49
      C55     CTL2 -0.1800  50
     H55R     HAL2  0.0900  50
     H55S     HAL2  0.0900  50
      C56     CTL2 -0.1800  51
     H56R     HAL2  0.0900  51
     H56S     HAL2  0.0900  51
      C57     CTL2 -0.1800  52
     H57R     HAL2  0.0900  52
     H57S     HAL2  0.0900  52
      C58     CTL2 -0.1800  53
     H58R     HAL2  0.0900  53
     H58S     HAL2  0.0900  53
      C59     CTL2 -0.1800  54
     H59R     HAL2  0.0900  54
     H59S     HAL2  0.0900  54
     C510     CTL2 -0.1800  55
    H510R     HAL2  0.0900  55
    H510S     HAL2  0.0900  55
     C511     CTL2 -0.1800  56
    H511R     HAL2  0.0900  56
    H511S     HAL2  0.0900  56
     C512     CTL2 -0.1800  57
    H512R     HAL2  0.0900  57
    H512S     HAL2  0.0900  57
     C513     CTL2 -0.1800  58
    H513R     HAL2  0.0900  58
    H513S     HAL2  0.0900  58
     C514     CTL3 -0.2700  59
    H514R     HAL3  0.0900  59
    H514S     HAL3  0.0900  59
    H514T     HAL3  0.0900  59
      C33     CTL1  0.1400  60
     H33R     HAL1  0.0900  60
      O33      OH1 -0.6600  60
     HO33        H  0.4300  60
      C34     CTL2 -0.1800  61
     H34R     HAL2  0.0900  61
     H34S     HAL2  0.0900  61
      C35     CTL2 -0.1800  62
     H35R     HAL2  0.0900  62
     H35S     HAL2  0.0900  62
      C36     CTL2 -0.1800  63
     H36R     HAL2  0.0900  63
     H36S     HAL2  0.0900  63
      C37     CTL2 -0.1800  64
     H37R     HAL2  0.0900  64
     H37S     HAL2  0.0900  64
      C38     CTL2 -0.1800  65
     H38R     HAL2  0.0900  65
     H38S     HAL2  0.0900  65
      C39     CTL2 -0.1800  66
     H39R     HAL2  0.0900  66
     H39S     HAL2  0.0900  66
     C310     CTL2 -0.1800  67
    H310R     HAL2  0.0900  67
    H310S     HAL2  0.0900  67
     C311     CTL2 -0.1800  68
    H311R     HAL2  0.0900  68
    H311S     HAL2  0.0900  68
     C312     CTL2 -0.1800  69
    H312R     HAL2  0.0900  69
    H312S     HAL2  0.0900  69
     C313     CTL2 -0.1800  70
    H313R     HAL2  0.0900  70
    H313S     HAL2  0.0900  70
     C314     CTL3 -0.2700  71
    H314R     HAL3  0.0900  71
    H314S     HAL3  0.0900  71
    H314T     HAL3  0.0900  71
      C11    CC2O1  0.5500  72
      O11    OC2D1 -0.5500  72
      C12     CTL2 -0.1800  73
     H12R     HAL2  0.0900  73
     H12S     HAL2  0.0900  73
      C13     CTL1  0.1700  74
     H13R     HAL1  0.0900  74
      O13      OSL -0.4900  74
      C21       CL  0.8600  74
      O21      OBL -0.6300  74
      C22     CTL2 -0.1800  75
     H22S     HAL2  0.0900  75
     H22R     HAL2  0.0900  75
      C23     CTL2 -0.1800  76
     H23R     HAL2  0.0900  76
     H23S     HAL2  0.0900  76
      C24     CTL2 -0.1800  77
     H24R     HAL2  0.0900  77
     H24S     HAL2  0.0900  77
      C25     CTL2 -0.1800  78
     H25R     HAL2  0.0900  78
     H25S     HAL2  0.0900  78
      C26     CTL2 -0.1800  79
     H26R     HAL2  0.0900  79
     H26S     HAL2  0.0900  79
      C27     CTL2 -0.1800  80
     H27R     HAL2  0.0900  80
     H27S     HAL2  0.0900  80
      C28     CTL2 -0.1800  81
     H28R     HAL2  0.0900  81
     H28S     HAL2  0.0900  81
      C29     CTL2 -0.1800  82
     H29R     HAL2  0.0900  82
     H29S     HAL2  0.0900  82
     C210     CTL2 -0.1800  83
    H210R     HAL2  0.0900  83
    H210S     HAL2  0.0900  83
     C211     CTL2 -0.1800  84
    H211R     HAL2  0.0900  84
    H211S     HAL2  0.0900  84
     C212     CTL2 -0.1800  85
    H212R     HAL2  0.0900  85
    H212S     HAL2  0.0900  85
     C213     CTL2 -0.1800  86
    H213R     HAL2  0.0900  86
    H213S     HAL2  0.0900  86
     C214     CTL2 -0.1800  87
    H214R     HAL2  0.0900  87
    H214S     HAL2  0.0900  87
     C215     CTL2 -0.1800  88
    H215R     HAL2  0.0900  88
    H215S     HAL2  0.0900  88
     C216     CTL3 -0.2700  89
    H216R     HAL3  0.0900  89
    H216S     HAL3  0.0900  89
    H216T     HAL3  0.0900  89
      C14     CTL2 -0.1800  90
     H14R     HAL2  0.0900  90
     H14S     HAL2  0.0900  90
      C15     CTL2 -0.1800  91
     H15R     HAL2  0.0900  91
     H15S     HAL2  0.0900  91
      C16     CTL2 -0.1800  92
     H16R     HAL2  0.0900  92
     H16S     HAL2  0.0900  92
      C17     CTL2 -0.1800  93
     H17R     HAL2  0.0900  93
     H17S     HAL2  0.0900  93
      C18     CTL2 -0.1800  94
     H18R     HAL2  0.0900  94
     H18S     HAL2  0.0900  94
      C19     CTL2 -0.1800  95
     H19R     HAL2  0.0900  95
     H19S     HAL2  0.0900  95
     C110     CTL2 -0.1800  96
    H110R     HAL2  0.0900  96
    H110S     HAL2  0.0900  96
     C111     CTL2 -0.1800  97
    H111R     HAL2  0.0900  97
    H111S     HAL2  0.0900  97
     C112     CTL2 -0.1800  98
    H112R     HAL2  0.0900  98
    H112S     HAL2  0.0900  98
     C113     CTL2 -0.1800  99
    H113R     HAL2  0.0900  99
    H113S     HAL2  0.0900  99
     C114     CTL3 -0.2700 100
    H114R     HAL3  0.0900 100
    H114S     HAL3  0.0900 100
    H114T     HAL3  0.0900 100
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814 H814T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212  C213
     C213 H213R
     C213 H213S
     C213  C214
     C214 H214R
     C214 H214S
     C214  C215
     C215 H215R
     C215 H215S
     C215  C216
     C216 H216R
     C216 H216S
     C216 H216T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ KPLIPB ]
; Klebsiella pneumonia lipid A type 2
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL2 -0.1800  20
    H812R     HAL2  0.0900  20
    H812S     HAL2  0.0900  20
     C813     CTL2 -0.1800  21
    H813R     HAL2  0.0900  21
    H813S     HAL2  0.0900  21
     C814     CTL3 -0.2700  22
    H814R     HAL3  0.0900  22
    H814S     HAL3  0.0900  22
    H814T     HAL3  0.0900  22
      C74     CTL2 -0.1800  23
     H74R     HAL2  0.0900  23
     H74S     HAL2  0.0900  23
      C75     CTL2 -0.1800  24
     H75R     HAL2  0.0900  24
     H75S     HAL2  0.0900  24
      C76     CTL2 -0.1800  25
     H76R     HAL2  0.0900  25
     H76S     HAL2  0.0900  25
      C77     CTL2 -0.1800  26
     H77R     HAL2  0.0900  26
     H77S     HAL2  0.0900  26
      C78     CTL2 -0.1800  27
     H78R     HAL2  0.0900  27
     H78S     HAL2  0.0900  27
      C79     CTL2 -0.1800  28
     H79R     HAL2  0.0900  28
     H79S     HAL2  0.0900  28
     C710     CTL2 -0.1800  29
    H710R     HAL2  0.0900  29
    H710S     HAL2  0.0900  29
     C711     CTL2 -0.1800  30
    H711R     HAL2  0.0900  30
    H711S     HAL2  0.0900  30
     C712     CTL2 -0.1800  31
    H712R     HAL2  0.0900  31
    H712S     HAL2  0.0900  31
     C713     CTL2 -0.1800  32
    H713R     HAL2  0.0900  32
    H713S     HAL2  0.0900  32
     C714     CTL3 -0.2700  33
    H714R     HAL3  0.0900  33
    H714S     HAL3  0.0900  33
    H714T     HAL3  0.0900  33
      C51    CC2O1  0.5500  34
      O51    OC2D1 -0.5500  34
      C52     CTL2 -0.1800  35
     H52R     HAL2  0.0900  35
     H52S     HAL2  0.0900  35
      C53     CTL1  0.1700  36
     H53R     HAL1  0.0900  36
      O53      OSL -0.4900  36
      C61       CL  0.9000  36
      O61      OBL -0.6300  36
      C62     CTL2 -0.2200  36
     H62R     HAL2  0.0900  36
     H62S     HAL2  0.0900  36
      C63     CTL2 -0.1800  37
     H63R     HAL2  0.0900  37
     H63S     HAL2  0.0900  37
      C64     CTL2 -0.1800  38
     H64R     HAL2  0.0900  38
     H64S     HAL2  0.0900  38
      C65     CTL2 -0.1800  39
     H65R     HAL2  0.0900  39
     H65S     HAL2  0.0900  39
      C66     CTL2 -0.1800  40
     H66R     HAL2  0.0900  40
     H66S     HAL2  0.0900  40
      C67     CTL2 -0.1800  41
     H67R     HAL2  0.0900  41
     H67S     HAL2  0.0900  41
      C68     CTL2 -0.1800  42
     H68R     HAL2  0.0900  42
     H68S     HAL2  0.0900  42
      C69     CTL2 -0.1800  43
     H69R     HAL2  0.0900  43
     H69S     HAL2  0.0900  43
     C610     CTL2 -0.1800  44
    H610R     HAL2  0.0900  44
    H610S     HAL2  0.0900  44
     C611     CTL2 -0.1800  45
    H611R     HAL2  0.0900  45
    H611S     HAL2  0.0900  45
     C612     CTL2 -0.1800  46
    H612R     HAL2  0.0900  46
    H612S     HAL2  0.0900  46
     C613     CTL2 -0.1800  47
    H613R     HAL2  0.0900  47
    H613S     HAL2  0.0900  47
     C614     CTL3 -0.2700  48
    H614R     HAL3  0.0900  48
    H614S     HAL3  0.0900  48
    H614T     HAL3  0.0900  48
      C54     CTL2 -0.1800  49
     H54R     HAL2  0.0900  49
     H54S     HAL2  0.0900  49
      C55     CTL2 -0.1800  50
     H55R     HAL2  0.0900  50
     H55S     HAL2  0.0900  50
      C56     CTL2 -0.1800  51
     H56R     HAL2  0.0900  51
     H56S     HAL2  0.0900  51
      C57     CTL2 -0.1800  52
     H57R     HAL2  0.0900  52
     H57S     HAL2  0.0900  52
      C58     CTL2 -0.1800  53
     H58R     HAL2  0.0900  53
     H58S     HAL2  0.0900  53
      C59     CTL2 -0.1800  54
     H59R     HAL2  0.0900  54
     H59S     HAL2  0.0900  54
     C510     CTL2 -0.1800  55
    H510R     HAL2  0.0900  55
    H510S     HAL2  0.0900  55
     C511     CTL2 -0.1800  56
    H511R     HAL2  0.0900  56
    H511S     HAL2  0.0900  56
     C512     CTL2 -0.1800  57
    H512R     HAL2  0.0900  57
    H512S     HAL2  0.0900  57
     C513     CTL2 -0.1800  58
    H513R     HAL2  0.0900  58
    H513S     HAL2  0.0900  58
     C514     CTL3 -0.2700  59
    H514R     HAL3  0.0900  59
    H514S     HAL3  0.0900  59
    H514T     HAL3  0.0900  59
      C33     CTL1  0.1400  60
     H33R     HAL1  0.0900  60
      O33      OH1 -0.6600  60
     HO33        H  0.4300  60
      C34     CTL2 -0.1800  61
     H34R     HAL2  0.0900  61
     H34S     HAL2  0.0900  61
      C35     CTL2 -0.1800  62
     H35R     HAL2  0.0900  62
     H35S     HAL2  0.0900  62
      C36     CTL2 -0.1800  63
     H36R     HAL2  0.0900  63
     H36S     HAL2  0.0900  63
      C37     CTL2 -0.1800  64
     H37R     HAL2  0.0900  64
     H37S     HAL2  0.0900  64
      C38     CTL2 -0.1800  65
     H38R     HAL2  0.0900  65
     H38S     HAL2  0.0900  65
      C39     CTL2 -0.1800  66
     H39R     HAL2  0.0900  66
     H39S     HAL2  0.0900  66
     C310     CTL2 -0.1800  67
    H310R     HAL2  0.0900  67
    H310S     HAL2  0.0900  67
     C311     CTL2 -0.1800  68
    H311R     HAL2  0.0900  68
    H311S     HAL2  0.0900  68
     C312     CTL2 -0.1800  69
    H312R     HAL2  0.0900  69
    H312S     HAL2  0.0900  69
     C313     CTL2 -0.1800  70
    H313R     HAL2  0.0900  70
    H313S     HAL2  0.0900  70
     C314     CTL3 -0.2700  71
    H314R     HAL3  0.0900  71
    H314S     HAL3  0.0900  71
    H314T     HAL3  0.0900  71
      C11    CC2O1  0.5500  72
      O11    OC2D1 -0.5500  72
      C12     CTL2 -0.1800  73
     H12R     HAL2  0.0900  73
     H12S     HAL2  0.0900  73
      C13     CTL1  0.1400  74
     H13R     HAL1  0.0900  74
      O13      OH1 -0.6600  74
     HO13        H  0.4300  74
      C14     CTL2 -0.1800  75
     H14R     HAL2  0.0900  75
     H14S     HAL2  0.0900  75
      C15     CTL2 -0.1800  76
     H15R     HAL2  0.0900  76
     H15S     HAL2  0.0900  76
      C16     CTL2 -0.1800  77
     H16R     HAL2  0.0900  77
     H16S     HAL2  0.0900  77
      C17     CTL2 -0.1800  78
     H17R     HAL2  0.0900  78
     H17S     HAL2  0.0900  78
      C18     CTL2 -0.1800  79
     H18R     HAL2  0.0900  79
     H18S     HAL2  0.0900  79
      C19     CTL2 -0.1800  80
     H19R     HAL2  0.0900  80
     H19S     HAL2  0.0900  80
     C110     CTL2 -0.1800  81
    H110R     HAL2  0.0900  81
    H110S     HAL2  0.0900  81
     C111     CTL2 -0.1800  82
    H111R     HAL2  0.0900  82
    H111S     HAL2  0.0900  82
     C112     CTL2 -0.1800  83
    H112R     HAL2  0.0900  83
    H112S     HAL2  0.0900  83
     C113     CTL2 -0.1800  84
    H113R     HAL2  0.0900  84
    H113S     HAL2  0.0900  84
     C114     CTL3 -0.2700  85
    H114R     HAL3  0.0900  85
    H114S     HAL3  0.0900  85
    H114T     HAL3  0.0900  85
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814 H814T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ KPLIPC ]
; Klebsiella pneumonia lipid A type 3
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.3000   3
      OD1    OC30P -0.3000   3
       PB       PC  1.2000   3
     OPB3    OC2DP -0.8000   3
     OPB4    OC2DP -0.8000   3
      CD1   CC3162  0.1100   4
      HD1     HCA1  0.0900   4
      CD5   CC3263  0.0200   4
     HD51     HCA2  0.0900   4
     HD52     HCA2  0.0900   4
      OD5   OC3C61 -0.4000   4
      CD2   CC3161  0.1400   5
      HD2     HCA1  0.0900   5
      OD2    OC311 -0.6500   5
     HOD2     HCP1  0.4200   5
      CD3   CC3161  0.1400   6
      HD3     HCA1  0.0900   6
      OD3    OC311 -0.6500   6
     HOD3     HCP1  0.4200   6
      CD4   CC3161  0.3300   7
      HD4     HCA1  0.0900   7
      ND4    NG3P3 -0.3200   7
     HND1     HGP2  0.3000   7
     HND2     HGP2  0.3000   7
     HND3     HGP2  0.3000   7
      CB3   CC3161  0.1700   8
      OB3    OC301 -0.4900   8
      HB3     HCA1  0.0900   8
      C71       CL  0.9000   8
      O71      OBL -0.6300   8
      C72     CTL2 -0.2200   8
     H72R     HAL2  0.0900   8
     H72S     HAL2  0.0900   8
      CB2   CC3161  0.0700   9
      HB2     HCA1  0.0900   9
      NB2    NC2D1 -0.4700   9
     HNB2     HCP1  0.3100   9
      CA4   CC3161  0.1400  10
      HA4     HCA1  0.0900  10
      OA4    OC311 -0.6500  10
     HOA4     HCP1  0.4200  10
      CA5   CC3163  0.1100  11
      HA5     HCA1  0.0900  11
      OA5   OC3C61 -0.4000  11
      CA1   CC3162  0.1100  11
      HA1     HCA1  0.0900  11
      OA1    OC30P -0.4000  11
     OPA2    OC2DP -0.9000  11
     OPA3    OC2DP -0.9000  11
     OPA4    OC2DP -0.9000  11
       PA       PC  1.1000  11
      CA3   CC3161  0.1700  12
      HA3     HCA1  0.0900  12
      OA3    OC301 -0.4900  12
      C31       CL  0.9000  12
      O31      OBL -0.6300  12
      C32     CTL2 -0.2200  12
     H32R     HAL2  0.0900  12
     H32S     HAL2  0.0900  12
      CA2   CC3161  0.0700  13
      HA2     HCA1  0.0900  13
      NA2    NC2D1 -0.4700  13
     HNA2     HCP1  0.3100  13
      C73     CTL1  0.1700  14
     H73R     HAL1  0.0900  14
      O73      OSL -0.4900  14
      C81       CL  0.9000  14
      O81      OBL -0.6300  14
      C82     CTL2 -0.2200  14
     H82R     HAL2  0.0900  14
     H82S     HAL2  0.0900  14
      C83     CTL2 -0.1800  15
     H83R     HAL2  0.0900  15
     H83S     HAL2  0.0900  15
      C84     CTL2 -0.1800  16
     H84R     HAL2  0.0900  16
     H84S     HAL2  0.0900  16
      C85     CTL2 -0.1800  17
     H85R     HAL2  0.0900  17
     H85S     HAL2  0.0900  17
      C86     CTL2 -0.1800  18
     H86R     HAL2  0.0900  18
     H86S     HAL2  0.0900  18
      C87     CTL2 -0.1800  19
     H87R     HAL2  0.0900  19
     H87S     HAL2  0.0900  19
      C88     CTL2 -0.1800  20
     H88R     HAL2  0.0900  20
     H88S     HAL2  0.0900  20
      C89     CTL2 -0.1800  21
     H89R     HAL2  0.0900  21
     H89S     HAL2  0.0900  21
     C810     CTL2 -0.1800  22
    H810R     HAL2  0.0900  22
    H810S     HAL2  0.0900  22
     C811     CTL2 -0.1800  23
    H811R     HAL2  0.0900  23
    H811S     HAL2  0.0900  23
     C812     CTL2 -0.1800  24
    H812R     HAL2  0.0900  24
    H812S     HAL2  0.0900  24
     C813     CTL2 -0.1800  25
    H813R     HAL2  0.0900  25
    H813S     HAL2  0.0900  25
     C814     CTL3 -0.2700  26
    H814R     HAL3  0.0900  26
    H814S     HAL3  0.0900  26
    H814T     HAL3  0.0900  26
      C74     CTL2 -0.1800  27
     H74R     HAL2  0.0900  27
     H74S     HAL2  0.0900  27
      C75     CTL2 -0.1800  28
     H75R     HAL2  0.0900  28
     H75S     HAL2  0.0900  28
      C76     CTL2 -0.1800  29
     H76R     HAL2  0.0900  29
     H76S     HAL2  0.0900  29
      C77     CTL2 -0.1800  30
     H77R     HAL2  0.0900  30
     H77S     HAL2  0.0900  30
      C78     CTL2 -0.1800  31
     H78R     HAL2  0.0900  31
     H78S     HAL2  0.0900  31
      C79     CTL2 -0.1800  32
     H79R     HAL2  0.0900  32
     H79S     HAL2  0.0900  32
     C710     CTL2 -0.1800  33
    H710R     HAL2  0.0900  33
    H710S     HAL2  0.0900  33
     C711     CTL2 -0.1800  34
    H711R     HAL2  0.0900  34
    H711S     HAL2  0.0900  34
     C712     CTL2 -0.1800  35
    H712R     HAL2  0.0900  35
    H712S     HAL2  0.0900  35
     C713     CTL2 -0.1800  36
    H713R     HAL2  0.0900  36
    H713S     HAL2  0.0900  36
     C714     CTL3 -0.2700  37
    H714R     HAL3  0.0900  37
    H714S     HAL3  0.0900  37
    H714T     HAL3  0.0900  37
      C51    CC2O1  0.5500  38
      O51    OC2D1 -0.5500  38
      C52     CTL2 -0.1800  39
     H52R     HAL2  0.0900  39
     H52S     HAL2  0.0900  39
      C53     CTL1  0.1700  40
     H53R     HAL1  0.0900  40
      O53      OSL -0.4900  40
      C61       CL  0.9000  40
      O61      OBL -0.6300  40
      C62     CTL2 -0.2200  40
     H62R     HAL2  0.0900  40
     H62S     HAL2  0.0900  40
      C63     CTL2 -0.1800  41
     H63R     HAL2  0.0900  41
     H63S     HAL2  0.0900  41
      C64     CTL2 -0.1800  42
     H64R     HAL2  0.0900  42
     H64S     HAL2  0.0900  42
      C65     CTL2 -0.1800  43
     H65R     HAL2  0.0900  43
     H65S     HAL2  0.0900  43
      C66     CTL2 -0.1800  44
     H66R     HAL2  0.0900  44
     H66S     HAL2  0.0900  44
      C67     CTL2 -0.1800  45
     H67R     HAL2  0.0900  45
     H67S     HAL2  0.0900  45
      C68     CTL2 -0.1800  46
     H68R     HAL2  0.0900  46
     H68S     HAL2  0.0900  46
      C69     CTL2 -0.1800  47
     H69R     HAL2  0.0900  47
     H69S     HAL2  0.0900  47
     C610     CTL2 -0.1800  48
    H610R     HAL2  0.0900  48
    H610S     HAL2  0.0900  48
     C611     CTL2 -0.1800  49
    H611R     HAL2  0.0900  49
    H611S     HAL2  0.0900  49
     C612     CTL2 -0.1800  50
    H612R     HAL2  0.0900  50
    H612S     HAL2  0.0900  50
     C613     CTL2 -0.1800  51
    H613R     HAL2  0.0900  51
    H613S     HAL2  0.0900  51
     C614     CTL3 -0.2700  52
    H614R     HAL3  0.0900  52
    H614S     HAL3  0.0900  52
    H614T     HAL3  0.0900  52
      C54     CTL2 -0.1800  53
     H54R     HAL2  0.0900  53
     H54S     HAL2  0.0900  53
      C55     CTL2 -0.1800  54
     H55R     HAL2  0.0900  54
     H55S     HAL2  0.0900  54
      C56     CTL2 -0.1800  55
     H56R     HAL2  0.0900  55
     H56S     HAL2  0.0900  55
      C57     CTL2 -0.1800  56
     H57R     HAL2  0.0900  56
     H57S     HAL2  0.0900  56
      C58     CTL2 -0.1800  57
     H58R     HAL2  0.0900  57
     H58S     HAL2  0.0900  57
      C59     CTL2 -0.1800  58
     H59R     HAL2  0.0900  58
     H59S     HAL2  0.0900  58
     C510     CTL2 -0.1800  59
    H510R     HAL2  0.0900  59
    H510S     HAL2  0.0900  59
     C511     CTL2 -0.1800  60
    H511R     HAL2  0.0900  60
    H511S     HAL2  0.0900  60
     C512     CTL2 -0.1800  61
    H512R     HAL2  0.0900  61
    H512S     HAL2  0.0900  61
     C513     CTL2 -0.1800  62
    H513R     HAL2  0.0900  62
    H513S     HAL2  0.0900  62
     C514     CTL3 -0.2700  63
    H514R     HAL3  0.0900  63
    H514S     HAL3  0.0900  63
    H514T     HAL3  0.0900  63
      C33     CTL1  0.1400  64
     H33R     HAL1  0.0900  64
      O33      OH1 -0.6600  64
     HO33        H  0.4300  64
      C34     CTL2 -0.1800  65
     H34R     HAL2  0.0900  65
     H34S     HAL2  0.0900  65
      C35     CTL2 -0.1800  66
     H35R     HAL2  0.0900  66
     H35S     HAL2  0.0900  66
      C36     CTL2 -0.1800  67
     H36R     HAL2  0.0900  67
     H36S     HAL2  0.0900  67
      C37     CTL2 -0.1800  68
     H37R     HAL2  0.0900  68
     H37S     HAL2  0.0900  68
      C38     CTL2 -0.1800  69
     H38R     HAL2  0.0900  69
     H38S     HAL2  0.0900  69
      C39     CTL2 -0.1800  70
     H39R     HAL2  0.0900  70
     H39S     HAL2  0.0900  70
     C310     CTL2 -0.1800  71
    H310R     HAL2  0.0900  71
    H310S     HAL2  0.0900  71
     C311     CTL2 -0.1800  72
    H311R     HAL2  0.0900  72
    H311S     HAL2  0.0900  72
     C312     CTL2 -0.1800  73
    H312R     HAL2  0.0900  73
    H312S     HAL2  0.0900  73
     C313     CTL2 -0.1800  74
    H313R     HAL2  0.0900  74
    H313S     HAL2  0.0900  74
     C314     CTL3 -0.2700  75
    H314R     HAL3  0.0900  75
    H314S     HAL3  0.0900  75
    H314T     HAL3  0.0900  75
      C11    CC2O1  0.5500  76
      O11    OC2D1 -0.5500  76
      C12     CTL2 -0.1800  77
     H12R     HAL2  0.0900  77
     H12S     HAL2  0.0900  77
      C13     CTL1  0.1700  78
     H13R     HAL1  0.0900  78
      O13      OSL -0.4900  78
      C21       CL  0.8600  78
      O21      OBL -0.6300  78
      C22     CTL2 -0.1800  79
     H22S     HAL2  0.0900  79
     H22R     HAL2  0.0900  79
      C23     CTL2 -0.1800  80
     H23R     HAL2  0.0900  80
     H23S     HAL2  0.0900  80
      C24     CTL2 -0.1800  81
     H24R     HAL2  0.0900  81
     H24S     HAL2  0.0900  81
      C25     CTL2 -0.1800  82
     H25R     HAL2  0.0900  82
     H25S     HAL2  0.0900  82
      C26     CTL2 -0.1800  83
     H26R     HAL2  0.0900  83
     H26S     HAL2  0.0900  83
      C27     CTL2 -0.1800  84
     H27R     HAL2  0.0900  84
     H27S     HAL2  0.0900  84
      C28     CTL2 -0.1800  85
     H28R     HAL2  0.0900  85
     H28S     HAL2  0.0900  85
      C29     CTL2 -0.1800  86
     H29R     HAL2  0.0900  86
     H29S     HAL2  0.0900  86
     C210     CTL2 -0.1800  87
    H210R     HAL2  0.0900  87
    H210S     HAL2  0.0900  87
     C211     CTL2 -0.1800  88
    H211R     HAL2  0.0900  88
    H211S     HAL2  0.0900  88
     C212     CTL2 -0.1800  89
    H212R     HAL2  0.0900  89
    H212S     HAL2  0.0900  89
     C213     CTL2 -0.1800  90
    H213R     HAL2  0.0900  90
    H213S     HAL2  0.0900  90
     C214     CTL2 -0.1800  91
    H214R     HAL2  0.0900  91
    H214S     HAL2  0.0900  91
     C215     CTL2 -0.1800  92
    H215R     HAL2  0.0900  92
    H215S     HAL2  0.0900  92
     C216     CTL3 -0.2700  93
    H216R     HAL3  0.0900  93
    H216S     HAL3  0.0900  93
    H216T     HAL3  0.0900  93
      C14     CTL2 -0.1800  94
     H14R     HAL2  0.0900  94
     H14S     HAL2  0.0900  94
      C15     CTL2 -0.1800  95
     H15R     HAL2  0.0900  95
     H15S     HAL2  0.0900  95
      C16     CTL2 -0.1800  96
     H16R     HAL2  0.0900  96
     H16S     HAL2  0.0900  96
      C17     CTL2 -0.1800  97
     H17R     HAL2  0.0900  97
     H17S     HAL2  0.0900  97
      C18     CTL2 -0.1800  98
     H18R     HAL2  0.0900  98
     H18S     HAL2  0.0900  98
      C19     CTL2 -0.1800  99
     H19R     HAL2  0.0900  99
     H19S     HAL2  0.0900  99
     C110     CTL2 -0.1800 100
    H110R     HAL2  0.0900 100
    H110S     HAL2  0.0900 100
     C111     CTL2 -0.1800 101
    H111R     HAL2  0.0900 101
    H111S     HAL2  0.0900 101
     C112     CTL2 -0.1800 102
    H112R     HAL2  0.0900 102
    H112S     HAL2  0.0900 102
     C113     CTL2 -0.1800 103
    H113R     HAL2  0.0900 103
    H113S     HAL2  0.0900 103
     C114     CTL3 -0.2700 104
    H114R     HAL3  0.0900 104
    H114S     HAL3  0.0900 104
    H114T     HAL3  0.0900 104
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814 H814T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212  C213
     C213 H213R
     C213 H213S
     C213  C214
     C214 H214R
     C214 H214S
     C214  C215
     C215 H215R
     C215 H215S
     C215  C216
     C216 H216R
     C216 H216S
     C216 H216T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB   OD1
       PB   OB4
      OB4   CB4
      CD1   OD1
      CD1   HD1
      CD1   OD5
      CD1   CD2
      CD2   HD2
      CD2   OD2
      OD2  HOD2
      CD2   CD3
      CD3   HD3
      CD3   OD3
      OD3  HOD3
      CD3   CD4
      CD4   HD4
      CD4   ND4
      ND4  HND1
      ND4  HND2
      ND4  HND3
      CD4   CD5
      CD5  HD51
      CD5  HD52
      CD5   OD5
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ LILIPA ]
; Leptospira interrogans lipad A
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161  0.1400   3
      HB4     HCA1  0.0900   3
      OB4    OC311 -0.6500   3
     HOB4     HCP1  0.4200   3
      CB3   CC3161  0.0700   4
      HB3     HCA1  0.0900   4
      NB3    NC2D1 -0.4700   4
     HNB3     HCP1  0.3100   4
      C71    CC2O1  0.5500   5
      O71    OC2D1 -0.5500   5
      C72     CTL2 -0.1800   6
     H72R     HAL2  0.0900   6
     H72S     HAL2  0.0900   6
      CB2   CC3161  0.0700   7
      HB2     HCA1  0.0900   7
      NB2    NC2D1 -0.4700   7
     HNB2     HCP1  0.3100   7
      CA4   CC3161  0.1400   8
      HA4     HCA1  0.0900   8
      OA4    OC311 -0.6500   8
     HOA4     HCP1  0.4200   8
      CA5   CC3163  0.1100   9
      HA5     HCA1  0.0900   9
      OA5   OC3C61 -0.4000   9
      CA1   CC3162  0.1100   9
      HA1     HCA1  0.0900   9
       PA       PC  1.5000  10
     OPA3    OC2DP -0.7600  10
     OPA4    OC2DP -0.7600  10
      OA1    OC30P -0.5500  10
     OPA2    OC30P -0.5500  10
      CP1    CC331 -0.1500  11
      HP1     HCA3  0.0900  11
      HP2     HCA3  0.0900  11
      HP3     HCA3  0.0900  11
      CA3   CC3161  0.0700  12
      HA3     HCA1  0.0900  12
      NA3    NC2D1 -0.4700  12
     HNA3     HCP1  0.3100  12
      C31    CC2O1  0.5500  12
      O31    OC2D1 -0.5500  12
      C32     CTL2 -0.1800  12
     H32R     HAL2  0.0900  12
     H32S     HAL2  0.0900  12
      CA2   CC3161  0.0700  13
      HA2     HCA1  0.0900  13
      NA2    NC2D1 -0.4700  13
     HNA2     HCP1  0.3100  13
      C73     CTL1  0.1700  14
     H73R     HAL1  0.0900  14
      O73      OSL -0.4900  14
      C81       CL  0.9000  14
      O81      OBL -0.6300  14
      C82     CTL2 -0.2200  14
     H82R     HAL2  0.0900  14
     H82S     HAL2  0.0900  14
      C83     CTL2 -0.1800  15
     H83R     HAL2  0.0900  15
     H83S     HAL2  0.0900  15
      C84     CTL2 -0.1800  16
     H84R     HAL2  0.0900  16
     H84S     HAL2  0.0900  16
      C85     CTL2 -0.1800  17
     H85R     HAL2  0.0900  17
     H85S     HAL2  0.0900  17
      C86     CTL2 -0.1800  18
     H86R     HAL2  0.0900  18
     H86S     HAL2  0.0900  18
      C87     CEL1 -0.1500  19
     H87R     HEL1  0.1500  19
      C88     CEL1 -0.1500  20
     H88R     HEL1  0.1500  20
      C89     CTL2 -0.1800  21
     H89R     HAL2  0.0900  21
     H89S     HAL2  0.0900  21
     C810     CTL2 -0.1800  22
    H810R     HAL2  0.0900  22
    H810S     HAL2  0.0900  22
     C811     CTL2 -0.1800  23
    H811R     HAL2  0.0900  23
    H811S     HAL2  0.0900  23
     C812     CTL2 -0.1800  24
    H812R     HAL2  0.0900  24
    H812S     HAL2  0.0900  24
     C813     CTL2 -0.1800  25
    H813R     HAL2  0.0900  25
    H813S     HAL2  0.0900  25
     C814     CTL3 -0.2700  26
    H814R     HAL3  0.0900  26
    H814S     HAL3  0.0900  26
    H814T     HAL3  0.0900  26
      C74     CTL2 -0.1800  27
     H74R     HAL2  0.0900  27
     H74S     HAL2  0.0900  27
      C75     CTL2 -0.1800  28
     H75R     HAL2  0.0900  28
     H75S     HAL2  0.0900  28
      C76     CTL2 -0.1800  29
     H76R     HAL2  0.0900  29
     H76S     HAL2  0.0900  29
      C77     CTL2 -0.1800  30
     H77R     HAL2  0.0900  30
     H77S     HAL2  0.0900  30
      C78     CTL2 -0.1800  31
     H78R     HAL2  0.0900  31
     H78S     HAL2  0.0900  31
      C79     CTL2 -0.1800  32
     H79R     HAL2  0.0900  32
     H79S     HAL2  0.0900  32
     C710     CTL2 -0.1800  33
    H710R     HAL2  0.0900  33
    H710S     HAL2  0.0900  33
     C711     CTL2 -0.1800  34
    H711R     HAL2  0.0900  34
    H711S     HAL2  0.0900  34
     C712     CTL3 -0.2700  35
    H712R     HAL3  0.0900  35
    H712S     HAL3  0.0900  35
    H712T     HAL3  0.0900  35
      C51    CC2O1  0.5500  36
      O51    OC2D1 -0.5500  36
      C52     CTL2 -0.1800  37
     H52R     HAL2  0.0900  37
     H52S     HAL2  0.0900  37
      C53     CTL1  0.1700  38
     H53R     HAL1  0.0900  38
      O53      OSL -0.4900  38
      C61       CL  0.9000  38
      O61      OBL -0.6300  38
      C62     CTL2 -0.2200  38
     H62R     HAL2  0.0900  38
     H62S     HAL2  0.0900  38
      C63     CTL2 -0.1800  39
     H63R     HAL2  0.0900  39
     H63S     HAL2  0.0900  39
      C64     CTL2 -0.1800  40
     H64R     HAL2  0.0900  40
     H64S     HAL2  0.0900  40
      C65     CTL2 -0.1800  41
     H65R     HAL2  0.0900  41
     H65S     HAL2  0.0900  41
      C66     CTL2 -0.1800  42
     H66R     HAL2  0.0900  42
     H66S     HAL2  0.0900  42
      C67     CEL1 -0.1500  43
     H67R     HEL1  0.1500  43
      C68     CEL1 -0.1500  44
     H68R     HEL1  0.1500  44
      C69     CTL2 -0.1800  45
     H69R     HAL2  0.0900  45
     H69S     HAL2  0.0900  45
     C610     CTL2 -0.1800  46
    H610R     HAL2  0.0900  46
    H610S     HAL2  0.0900  46
     C611     CTL2 -0.1800  47
    H611R     HAL2  0.0900  47
    H611S     HAL2  0.0900  47
     C612     CTL2 -0.1800  48
    H612R     HAL2  0.0900  48
    H612S     HAL2  0.0900  48
     C613     CTL2 -0.1800  49
    H613R     HAL2  0.0900  49
    H613S     HAL2  0.0900  49
     C614     CTL3 -0.2700  50
    H614R     HAL3  0.0900  50
    H614S     HAL3  0.0900  50
    H614T     HAL3  0.0900  50
      C54     CTL2 -0.1800  52
     H54R     HAL2  0.0900  52
     H54S     HAL2  0.0900  52
      C55     CTL2 -0.1800  53
     H55R     HAL2  0.0900  53
     H55S     HAL2  0.0900  53
      C56     CTL2 -0.1800  54
     H56R     HAL2  0.0900  54
     H56S     HAL2  0.0900  54
      C57     CTL2 -0.1800  55
     H57R     HAL2  0.0900  55
     H57S     HAL2  0.0900  55
      C58     CTL2 -0.1800  56
     H58R     HAL2  0.0900  56
     H58S     HAL2  0.0900  56
      C59     CTL2 -0.1800  57
     H59R     HAL2  0.0900  57
     H59S     HAL2  0.0900  57
     C510     CTL2 -0.1800  58
    H510R     HAL2  0.0900  58
    H510S     HAL2  0.0900  58
     C511     CTL2 -0.1800  59
    H511R     HAL2  0.0900  59
    H511S     HAL2  0.0900  59
     C512     CTL2 -0.1800  60
    H512R     HAL2  0.0900  60
    H512S     HAL2  0.0900  60
     C513     CTL2 -0.1800  61
    H513R     HAL2  0.0900  61
    H513S     HAL2  0.0900  61
     C514     CTL2 -0.1800  62
    H514R     HAL2  0.0900  62
    H514S     HAL2  0.0900  62
     C515     CTL2 -0.1800  63
    H515R     HAL2  0.0900  63
    H515S     HAL2  0.0900  63
     C516     CTL3 -0.2700  64
    H516R     HAL3  0.0900  64
    H516S     HAL3  0.0900  64
    H516T     HAL3  0.0900  64
      C33     CTL1  0.1400  65
     H33R     HAL1  0.0900  65
      O33      OH1 -0.6600  65
     HO33        H  0.4300  65
      C34     CTL2 -0.1800  66
     H34R     HAL2  0.0900  66
     H34S     HAL2  0.0900  66
      C35     CTL2 -0.1800  67
     H35R     HAL2  0.0900  67
     H35S     HAL2  0.0900  67
      C36     CTL2 -0.1800  68
     H36R     HAL2  0.0900  68
     H36S     HAL2  0.0900  68
      C37     CTL2 -0.1800  69
     H37R     HAL2  0.0900  69
     H37S     HAL2  0.0900  69
      C38     CTL2 -0.1800  70
     H38R     HAL2  0.0900  70
     H38S     HAL2  0.0900  70
      C39     CTL2 -0.1800  71
     H39R     HAL2  0.0900  71
     H39S     HAL2  0.0900  71
     C310     CTL2 -0.1800  72
    H310R     HAL2  0.0900  72
    H310S     HAL2  0.0900  72
     C311     CTL2 -0.1800  73
    H311R     HAL2  0.0900  73
    H311S     HAL2  0.0900  73
     C312     CTL3 -0.2700  74
    H312R     HAL3  0.0900  74
    H312S     HAL3  0.0900  74
    H312T     HAL3  0.0900  74
      C11    CC2O1  0.5500  75
      O11    OC2D1 -0.5500  75
      C12     CTL2 -0.1800  76
     H12R     HAL2  0.0900  76
     H12S     HAL2  0.0900  76
      C13     CTL1  0.1400  77
     H13R     HAL1  0.0900  77
      O13      OH1 -0.6600  77
     HO13        H  0.4300  77
      C14     CTL2 -0.1800  78
     H14R     HAL2  0.0900  78
     H14S     HAL2  0.0900  78
      C15     CTL2 -0.1800  79
     H15R     HAL2  0.0900  79
     H15S     HAL2  0.0900  79
      C16     CTL2 -0.1800  80
     H16R     HAL2  0.0900  80
     H16S     HAL2  0.0900  80
      C17     CTL2 -0.1800  81
     H17R     HAL2  0.0900  81
     H17S     HAL2  0.0900  81
      C18     CTL2 -0.1800  82
     H18R     HAL2  0.0900  82
     H18S     HAL2  0.0900  82
      C19     CTL2 -0.1800  83
     H19R     HAL2  0.0900  83
     H19S     HAL2  0.0900  83
     C110     CTL2 -0.1800  84
    H110R     HAL2  0.0900  84
    H110S     HAL2  0.0900  84
     C111     CTL2 -0.1800  85
    H111R     HAL2  0.0900  85
    H111S     HAL2  0.0900  85
     C112     CTL2 -0.1800  86
    H112R     HAL2  0.0900  86
    H112S     HAL2  0.0900  86
     C113     CTL2 -0.1800  87
    H113R     HAL2  0.0900  87
    H113S     HAL2  0.0900  87
     C114     CTL2 -0.1800  88
    H114R     HAL2  0.0900  88
    H114S     HAL2  0.0900  88
     C115     CTL2 -0.1800  89
    H115R     HAL2  0.0900  89
    H115S     HAL2  0.0900  89
     C116     CTL3 -0.2700  90
    H116R     HAL3  0.0900  90
    H116S     HAL3  0.0900  90
    H116T     HAL3  0.0900  90
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87   C88
      C88  H88R
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814 H814T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67   C68
      C68  H68R
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514  C515
     C515 H515R
     C515 H515S
     C515  C516
     C516 H516R
     C516 H516S
     C516 H516T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114  C115
     C115 H115R
     C115 H115S
     C115  C116
     C116 H116R
     C116 H116S
     C116 H116T
      CB4   OB4
      OB4  HOB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB3   NB3
      NB3  HNB3
      NB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   NA3
      NA3  HNA3
      NA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
     OPA2   CP1
      CP1   HP1
      CP1   HP2
      CP1   HP3
      C13  H13R
      OA5   CA5
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ MCLIPA ]
; Moraxella catarrhalis lipid A
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
       NC    NG3P3 -0.3000   8
     HNC1     HGP2  0.3300   8
     HNC2     HGP2  0.3300   8
     HNC3     HGP2  0.3300   8
      CC2    CG324  0.1300   8
     HC21     HGA2  0.0900   8
     HC22     HGA2  0.0900   8
      CC1    CG321 -0.0800   9
     HC11     HGA2  0.0900   9
     HC12     HGA2  0.0900   9
      OC2    OC30P -0.6000   9
       PC       PC  1.5000   9
      OC1    OC30P -0.6800   9
     OPC3    OC2DP -0.8000   9
     OPC5    OC2DP -0.8000   9
       PA       PC  1.5000   9
      OA1    OC30P -0.6200   9
     OPA3    OC2DP -0.8000   9
     OPA4    OC2DP -0.8000   9
      CA3   CC3161  0.1700  10
      HA3     HCA1  0.0900  10
      OA3    OC301 -0.4900  10
      C31       CL  0.9000  10
      O31      OBL -0.6300  10
      C32     CTL2 -0.2200  10
     H32R     HAL2  0.0900  10
     H32S     HAL2  0.0900  10
      CA2   CC3161  0.0700  11
      HA2     HCA1  0.0900  11
      NA2    NC2D1 -0.4700  11
     HNA2     HCP1  0.3100  11
      C73     CTL1  0.1400  12
     H73R     HAL1  0.0900  12
      O73      OH1 -0.6600  12
     HO73        H  0.4300  12
      C74     CTL2 -0.1800  13
     H74R     HAL2  0.0900  13
     H74S     HAL2  0.0900  13
      C75     CTL2 -0.1800  14
     H75R     HAL2  0.0900  14
     H75S     HAL2  0.0900  14
      C76     CTL2 -0.1800  15
     H76R     HAL2  0.0900  15
     H76S     HAL2  0.0900  15
      C77     CTL2 -0.1800  16
     H77R     HAL2  0.0900  16
     H77S     HAL2  0.0900  16
      C78     CTL2 -0.1800  17
     H78R     HAL2  0.0900  17
     H78S     HAL2  0.0900  17
      C79     CTL2 -0.1800  18
     H79R     HAL2  0.0900  18
     H79S     HAL2  0.0900  18
     C710     CTL2 -0.1800  19
    H710R     HAL2  0.0900  19
    H710S     HAL2  0.0900  19
     C711     CTL2 -0.1800  20
    H711R     HAL2  0.0900  20
    H711S     HAL2  0.0900  20
     C712     CTL3 -0.2700  21
    H712R     HAL3  0.0900  21
    H712S     HAL3  0.0900  21
    H712T     HAL3  0.0900  21
      C51    CC2O1  0.5500  22
      O51    OC2D1 -0.5500  22
      C52     CTL2 -0.1800  23
     H52R     HAL2  0.0900  23
     H52S     HAL2  0.0900  23
      C53     CTL1  0.1700  24
     H53R     HAL1  0.0900  24
      O53      OSL -0.4900  24
      C61       CL  0.9000  24
      O61      OBL -0.6300  24
      C62     CTL2 -0.2200  24
     H62R     HAL2  0.0900  24
     H62S     HAL2  0.0900  24
      C63     CTL2 -0.1800  25
     H63R     HAL2  0.0900  25
     H63S     HAL2  0.0900  25
      C64     CTL2 -0.1800  26
     H64R     HAL2  0.0900  26
     H64S     HAL2  0.0900  26
      C65     CTL2 -0.1800  27
     H65R     HAL2  0.0900  27
     H65S     HAL2  0.0900  27
      C66     CTL2 -0.1800  28
     H66R     HAL2  0.0900  28
     H66S     HAL2  0.0900  28
      C67     CTL2 -0.1800  29
     H67R     HAL2  0.0900  29
     H67S     HAL2  0.0900  29
      C68     CTL2 -0.1800  30
     H68R     HAL2  0.0900  30
     H68S     HAL2  0.0900  30
      C69     CTL2 -0.1800  31
     H69R     HAL2  0.0900  31
     H69S     HAL2  0.0900  31
     C610     CTL3 -0.2700  32
    H610R     HAL3  0.0900  32
    H610S     HAL3  0.0900  32
    H610T     HAL3  0.0900  32
      C54     CTL2 -0.1800  33
     H54R     HAL2  0.0900  33
     H54S     HAL2  0.0900  33
      C55     CTL2 -0.1800  34
     H55R     HAL2  0.0900  34
     H55S     HAL2  0.0900  34
      C56     CTL2 -0.1800  35
     H56R     HAL2  0.0900  35
     H56S     HAL2  0.0900  35
      C57     CTL2 -0.1800  36
     H57R     HAL2  0.0900  36
     H57S     HAL2  0.0900  36
      C58     CTL2 -0.1800  37
     H58R     HAL2  0.0900  37
     H58S     HAL2  0.0900  37
      C59     CTL2 -0.1800  38
     H59R     HAL2  0.0900  38
     H59S     HAL2  0.0900  38
     C510     CTL2 -0.1800  39
    H510R     HAL2  0.0900  39
    H510S     HAL2  0.0900  39
     C511     CTL2 -0.1800  40
    H511R     HAL2  0.0900  40
    H511S     HAL2  0.0900  40
     C512     CTL3 -0.2700  41
    H512R     HAL3  0.0900  41
    H512S     HAL3  0.0900  41
    H512T     HAL3  0.0900  41
      C33     CTL1  0.1700  42
     H33R     HAL1  0.0900  42
      O33      OSL -0.4900  42
      C41       CL  0.8600  42
      O41      OBL -0.6300  42
      C42     CTL2 -0.1800  43
     H42S     HAL2  0.0900  43
     H42R     HAL2  0.0900  43
      C43     CTL2 -0.1800  44
     H43R     HAL2  0.0900  44
     H43S     HAL2  0.0900  44
      C44     CTL2 -0.1800  45
     H44R     HAL2  0.0900  45
     H44S     HAL2  0.0900  45
      C45     CTL2 -0.1800  46
     H45R     HAL2  0.0900  46
     H45S     HAL2  0.0900  46
      C46     CTL2 -0.1800  47
     H46R     HAL2  0.0900  47
     H46S     HAL2  0.0900  47
      C47     CTL2 -0.1800  48
     H47R     HAL2  0.0900  48
     H47S     HAL2  0.0900  48
      C48     CTL2 -0.1800  49
     H48R     HAL2  0.0900  49
     H48S     HAL2  0.0900  49
      C49     CTL2 -0.1800  50
     H49R     HAL2  0.0900  50
     H49S     HAL2  0.0900  50
     C410     CTL3 -0.2700  51
    H410R     HAL3  0.0900  51
    H410S     HAL3  0.0900  51
    H410T     HAL3  0.0900  51
      C34     CTL2 -0.1800  52
     H34R     HAL2  0.0900  52
     H34S     HAL2  0.0900  52
      C35     CTL2 -0.1800  53
     H35R     HAL2  0.0900  53
     H35S     HAL2  0.0900  53
      C36     CTL2 -0.1800  54
     H36R     HAL2  0.0900  54
     H36S     HAL2  0.0900  54
      C37     CTL2 -0.1800  55
     H37R     HAL2  0.0900  55
     H37S     HAL2  0.0900  55
      C38     CTL2 -0.1800  56
     H38R     HAL2  0.0900  56
     H38S     HAL2  0.0900  56
      C39     CTL2 -0.1800  57
     H39R     HAL2  0.0900  57
     H39S     HAL2  0.0900  57
     C310     CTL2 -0.1800  58
    H310R     HAL2  0.0900  58
    H310S     HAL2  0.0900  58
     C311     CTL2 -0.1800  59
    H311R     HAL2  0.0900  59
    H311S     HAL2  0.0900  59
     C312     CTL3 -0.2700  60
    H312R     HAL3  0.0900  60
    H312S     HAL3  0.0900  60
    H312T     HAL3  0.0900  60
      C11    CC2O1  0.5500  61
      O11    OC2D1 -0.5500  61
      C12     CTL2 -0.1800  62
     H12R     HAL2  0.0900  62
     H12S     HAL2  0.0900  62
      C13     CTL1  0.1700  63
     H13R     HAL1  0.0900  63
      O13      OSL -0.4900  63
      C21       CL  0.9000  63
      O21      OBL -0.6300  63
      C22     CTL2 -0.2200  63
     H22R     HAL2  0.0900  63
     H22S     HAL2  0.0900  63
      C23     CTL2 -0.1800  64
     H23R     HAL2  0.0900  64
     H23S     HAL2  0.0900  64
      C24     CTL2 -0.1800  65
     H24R     HAL2  0.0900  65
     H24S     HAL2  0.0900  65
      C25     CTL2 -0.1800  66
     H25R     HAL2  0.0900  66
     H25S     HAL2  0.0900  66
      C26     CTL2 -0.1800  67
     H26R     HAL2  0.0900  67
     H26S     HAL2  0.0900  67
      C27     CTL2 -0.1800  68
     H27R     HAL2  0.0900  68
     H27S     HAL2  0.0900  68
      C28     CTL2 -0.1800  69
     H28R     HAL2  0.0900  69
     H28S     HAL2  0.0900  69
      C29     CTL2 -0.1800  70
     H29R     HAL2  0.0900  70
     H29S     HAL2  0.0900  70
     C210     CTL2 -0.1800  71
    H210R     HAL2  0.0900  71
    H210S     HAL2  0.0900  71
     C211     CTL2 -0.1800  72
    H211R     HAL2  0.0900  72
    H211S     HAL2  0.0900  72
     C212     CTL3 -0.2700  73
    H212R     HAL3  0.0900  73
    H212S     HAL3  0.0900  73
    H212T     HAL3  0.0900  73
      C14     CTL2 -0.1800  75
     H14R     HAL2  0.0900  75
     H14S     HAL2  0.0900  75
      C15     CTL2 -0.1800  76
     H15R     HAL2  0.0900  76
     H15S     HAL2  0.0900  76
      C16     CTL2 -0.1800  77
     H16R     HAL2  0.0900  77
     H16S     HAL2  0.0900  77
      C17     CTL2 -0.1800  78
     H17R     HAL2  0.0900  78
     H17S     HAL2  0.0900  78
      C18     CTL2 -0.1800  79
     H18R     HAL2  0.0900  79
     H18S     HAL2  0.0900  79
      C19     CTL2 -0.1800  80
     H19R     HAL2  0.0900  80
     H19S     HAL2  0.0900  80
     C110     CTL2 -0.1800  81
    H110R     HAL2  0.0900  81
    H110S     HAL2  0.0900  81
     C111     CTL2 -0.1800  82
    H111R     HAL2  0.0900  82
    H111S     HAL2  0.0900  82
     C112     CTL3 -0.2700  83
    H112R     HAL3  0.0900  83
    H112S     HAL3  0.0900  83
    H112T     HAL3  0.0900  83
  [ bonds ]
      O71   C71
      C71   C72
      C72  H72R
      C72  H72S
      O73  HO73
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C74  H74S
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      O61   C61
      C61   O53
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610 H610T
      O51   C51
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512 H512T
      O31   C31
      C31   C32
      C32  H32R
      C32  H32S
      O33   C41
      C32   C33
      C33  H33R
      C33   O33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      O41   C41
      C41   C42
      C42  H42R
      C42  H42S
      C42   C43
      C43  H43R
      C43  H43S
      C43   C44
      C44  H44R
      C44  H44S
      C44   C45
      C45  H45R
      C45  H45S
      C45   C46
      C46  H46R
      C46  H46S
      C46   C47
      C47  H47R
      C47  H47S
      C47   C48
      C48  H48R
      C48  H48S
      C48   C49
      C49  H49R
      C49  H49S
      C49  C410
     C410 H410R
     C410 H410S
     C410 H410T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212 H212T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112 H112T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      CB3   OB3
      OB3   C71
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA   OC1
       PA  OPA3
       PA  OPA4
      OA5   CA5
       NC  HNC1
       NC  HNC2
       NC  HNC3
       NC   CC2
      CC2  HC21
      CC2  HC22
      CC2   CC1
      CC1  HC11
      CC1  HC12
      CC1   OC2
      OC2    PC
      OC1    PC
     OPC3    PC
     OPC5    PC
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ NGLIPA ]
; Neisseria gonorrhoeae lipid A type 1
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1400  10
     H73R     HAL1  0.0900  10
      O73      OH1 -0.6600  10
     HO73        H  0.4300  10
      C74     CTL2 -0.1800  11
     H74R     HAL2  0.0900  11
     H74S     HAL2  0.0900  11
      C75     CTL2 -0.1800  12
     H75R     HAL2  0.0900  12
     H75S     HAL2  0.0900  12
      C76     CTL2 -0.1800  13
     H76R     HAL2  0.0900  13
     H76S     HAL2  0.0900  13
      C77     CTL2 -0.1800  14
     H77R     HAL2  0.0900  14
     H77S     HAL2  0.0900  14
      C78     CTL2 -0.1800  15
     H78R     HAL2  0.0900  15
     H78S     HAL2  0.0900  15
      C79     CTL2 -0.1800  16
     H79R     HAL2  0.0900  16
     H79S     HAL2  0.0900  16
     C710     CTL2 -0.1800  17
    H710R     HAL2  0.0900  17
    H710S     HAL2  0.0900  17
     C711     CTL2 -0.1800  18
    H711R     HAL2  0.0900  18
    H711S     HAL2  0.0900  18
     C712     CTL3 -0.2700  19
    H712R     HAL3  0.0900  19
    H712S     HAL3  0.0900  19
    H712T     HAL3  0.0900  19
      C51    CC2O1  0.5500  20
      O51    OC2D1 -0.5500  20
      C52     CTL2 -0.1800  21
     H52R     HAL2  0.0900  21
     H52S     HAL2  0.0900  21
      C53     CTL1  0.1700  22
     H53R     HAL1  0.0900  22
      O53      OSL -0.4900  22
      C61       CL  0.9000  22
      O61      OBL -0.6300  22
      C62     CTL2 -0.2200  22
     H62R     HAL2  0.0900  22
     H62S     HAL2  0.0900  22
      C63     CTL2 -0.1800  23
     H63R     HAL2  0.0900  23
     H63S     HAL2  0.0900  23
      C64     CTL2 -0.1800  24
     H64R     HAL2  0.0900  24
     H64S     HAL2  0.0900  24
      C65     CTL2 -0.1800  25
     H65R     HAL2  0.0900  25
     H65S     HAL2  0.0900  25
      C66     CTL2 -0.1800  26
     H66R     HAL2  0.0900  26
     H66S     HAL2  0.0900  26
      C67     CTL2 -0.1800  27
     H67R     HAL2  0.0900  27
     H67S     HAL2  0.0900  27
      C68     CTL2 -0.1800  28
     H68R     HAL2  0.0900  28
     H68S     HAL2  0.0900  28
      C69     CTL2 -0.1800  29
     H69R     HAL2  0.0900  29
     H69S     HAL2  0.0900  29
     C610     CTL2 -0.1800  30
    H610R     HAL2  0.0900  30
    H610S     HAL2  0.0900  30
     C611     CTL2 -0.1800  31
    H611R     HAL2  0.0900  31
    H611S     HAL2  0.0900  31
     C612     CTL3 -0.2700  32
    H612R     HAL3  0.0900  32
    H612S     HAL3  0.0900  32
    H612T     HAL3  0.0900  32
      C54     CTL2 -0.1800  33
     H54R     HAL2  0.0900  33
     H54S     HAL2  0.0900  33
      C55     CTL2 -0.1800  34
     H55R     HAL2  0.0900  34
     H55S     HAL2  0.0900  34
      C56     CTL2 -0.1800  35
     H56R     HAL2  0.0900  35
     H56S     HAL2  0.0900  35
      C57     CTL2 -0.1800  36
     H57R     HAL2  0.0900  36
     H57S     HAL2  0.0900  36
      C58     CTL2 -0.1800  37
     H58R     HAL2  0.0900  37
     H58S     HAL2  0.0900  37
      C59     CTL2 -0.1800  38
     H59R     HAL2  0.0900  38
     H59S     HAL2  0.0900  38
     C510     CTL2 -0.1800  39
    H510R     HAL2  0.0900  39
    H510S     HAL2  0.0900  39
     C511     CTL2 -0.1800  40
    H511R     HAL2  0.0900  40
    H511S     HAL2  0.0900  40
     C512     CTL2 -0.1800  41
    H512R     HAL2  0.0900  41
    H512S     HAL2  0.0900  41
     C513     CTL2 -0.1800  42
    H513R     HAL2  0.0900  42
    H513S     HAL2  0.0900  42
     C514     CTL3 -0.2700  43
    H514R     HAL3  0.0900  43
    H514S     HAL3  0.0900  43
    H514T     HAL3  0.0900  43
      C33     CTL1  0.1400  44
     H33R     HAL1  0.0900  44
      O33      OH1 -0.6600  44
     HO33        H  0.4300  44
      C34     CTL2 -0.1800  45
     H34R     HAL2  0.0900  45
     H34S     HAL2  0.0900  45
      C35     CTL2 -0.1800  46
     H35R     HAL2  0.0900  46
     H35S     HAL2  0.0900  46
      C36     CTL2 -0.1800  47
     H36R     HAL2  0.0900  47
     H36S     HAL2  0.0900  47
      C37     CTL2 -0.1800  48
     H37R     HAL2  0.0900  48
     H37S     HAL2  0.0900  48
      C38     CTL2 -0.1800  49
     H38R     HAL2  0.0900  49
     H38S     HAL2  0.0900  49
      C39     CTL2 -0.1800  50
     H39R     HAL2  0.0900  50
     H39S     HAL2  0.0900  50
     C310     CTL2 -0.1800  51
    H310R     HAL2  0.0900  51
    H310S     HAL2  0.0900  51
     C311     CTL2 -0.1800  52
    H311R     HAL2  0.0900  52
    H311S     HAL2  0.0900  52
     C312     CTL3 -0.2700  53
    H312R     HAL3  0.0900  53
    H312S     HAL3  0.0900  53
    H312T     HAL3  0.0900  53
      C11    CC2O1  0.5500  54
      O11    OC2D1 -0.5500  54
      C12     CTL2 -0.1800  55
     H12R     HAL2  0.0900  55
     H12S     HAL2  0.0900  55
      C13     CTL1  0.1700  56
     H13R     HAL1  0.0900  56
      O13      OSL -0.4900  56
      C21       CL  0.8600  56
      O21      OBL -0.6300  56
      C22     CTL2 -0.1800  57
     H22S     HAL2  0.0900  57
     H22R     HAL2  0.0900  57
      C23     CTL2 -0.1800  58
     H23R     HAL2  0.0900  58
     H23S     HAL2  0.0900  58
      C24     CTL2 -0.1800  59
     H24R     HAL2  0.0900  59
     H24S     HAL2  0.0900  59
      C25     CTL2 -0.1800  60
     H25R     HAL2  0.0900  60
     H25S     HAL2  0.0900  60
      C26     CTL2 -0.1800  61
     H26R     HAL2  0.0900  61
     H26S     HAL2  0.0900  61
      C27     CTL2 -0.1800  62
     H27R     HAL2  0.0900  62
     H27S     HAL2  0.0900  62
      C28     CTL2 -0.1800  63
     H28R     HAL2  0.0900  63
     H28S     HAL2  0.0900  63
      C29     CTL2 -0.1800  64
     H29R     HAL2  0.0900  64
     H29S     HAL2  0.0900  64
     C210     CTL2 -0.1800  65
    H210R     HAL2  0.0900  65
    H210S     HAL2  0.0900  65
     C211     CTL2 -0.1800  66
    H211R     HAL2  0.0900  66
    H211S     HAL2  0.0900  66
     C212     CTL3 -0.2700  67
    H212R     HAL3  0.0900  67
    H212S     HAL3  0.0900  67
    H212T     HAL3  0.0900  67
      C14     CTL2 -0.1800  69
     H14R     HAL2  0.0900  69
     H14S     HAL2  0.0900  69
      C15     CTL2 -0.1800  70
     H15R     HAL2  0.0900  70
     H15S     HAL2  0.0900  70
      C16     CTL2 -0.1800  71
     H16R     HAL2  0.0900  71
     H16S     HAL2  0.0900  71
      C17     CTL2 -0.1800  72
     H17R     HAL2  0.0900  72
     H17S     HAL2  0.0900  72
      C18     CTL2 -0.1800  73
     H18R     HAL2  0.0900  73
     H18S     HAL2  0.0900  73
      C19     CTL2 -0.1800  74
     H19R     HAL2  0.0900  74
     H19S     HAL2  0.0900  74
     C110     CTL2 -0.1800  75
    H110R     HAL2  0.0900  75
    H110S     HAL2  0.0900  75
     C111     CTL2 -0.1800  76
    H111R     HAL2  0.0900  76
    H111S     HAL2  0.0900  76
     C112     CTL2 -0.1800  77
    H112R     HAL2  0.0900  77
    H112S     HAL2  0.0900  77
     C113     CTL2 -0.1800  78
    H113R     HAL2  0.0900  78
    H113S     HAL2  0.0900  78
     C114     CTL3 -0.2700  79
    H114R     HAL3  0.0900  79
    H114S     HAL3  0.0900  79
    H114T     HAL3  0.0900  79
  [ bonds ]
      O71   C71
      C71   C72
      C72  H72R
      C72  H72S
      O73  HO73
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C74  H74S
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      O61   C61
      C61   O53
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      O51   C51
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      O31   C31
      C31   C32
      C32  H32R
      C32  H32S
      O33  HO33
      C32   C33
      C33  H33R
      C33   O33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212 H212T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      CB3   OB3
      OB3   C71
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ NGLIPB ]
; Neisseria gonorrhoeae lipid A type 2
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
       ND    NG3P3 -0.3000   3
     HND1     HGP2  0.3300   3
     HND2     HGP2  0.3300   3
     HND3     HGP2  0.3300   3
      CD2    CG324  0.1300   3
     HD21     HGA2  0.0900   3
     HD22     HGA2  0.0900   3
      CB4   CC3161 -0.0900   4
      HB4     HCA1  0.0900   4
      CD1    CG321 -0.0800   4
     HD11     HGA2  0.0900   4
     HD12     HGA2  0.0900   4
      OD2    OC30P -0.6000   4
       PD       PC  1.5000   4
      OD1    OC30P -0.6800   4
     OPD3    OC2DP -0.8000   4
     OPD4    OC2DP -0.8000   4
       PB       PC  1.5000   4
      OB4    OC30P -0.6200   4
     OPB3    OC2DP -0.8000   4
     OPB4    OC2DP -0.8000   4
      CB3   CC3161  0.1700   5
      OB3    OC301 -0.4900   5
      HB3     HCA1  0.0900   5
      C71       CL  0.9000   5
      O71      OBL -0.6300   5
      C72     CTL2 -0.2200   5
     H72R     HAL2  0.0900   5
     H72S     HAL2  0.0900   5
      CB2   CC3161  0.0700   6
      HB2     HCA1  0.0900   6
      NB2    NC2D1 -0.4700   6
     HNB2     HCP1  0.3100   6
      CA4   CC3161  0.1400   7
      HA4     HCA1  0.0900   7
      OA4    OC311 -0.6500   7
     HOA4     HCP1  0.4200   7
      CA5   CC3163  0.1100   8
      HA5     HCA1  0.0900   8
      OA5   OC3C61 -0.4000   8
      CA1   CC3162  0.1100   8
      HA1     HCA1  0.0900   8
      OA1    OC30P -0.4000   8
     OPA2    OC2DP -0.9000   8
     OPA3    OC2DP -0.9000   8
     OPA4    OC2DP -0.9000   8
       PA       PC  1.1000   8
      CA3   CC3161  0.1700   9
      HA3     HCA1  0.0900   9
      OA3    OC301 -0.4900   9
      C31       CL  0.9000   9
      O31      OBL -0.6300   9
      C32     CTL2 -0.2200   9
     H32R     HAL2  0.0900   9
     H32S     HAL2  0.0900   9
      CA2   CC3161  0.0700  10
      HA2     HCA1  0.0900  10
      NA2    NC2D1 -0.4700  10
     HNA2     HCP1  0.3100  10
      C73     CTL1  0.1400  11
     H73R     HAL1  0.0900  11
      O73      OH1 -0.6600  11
     HO73        H  0.4300  11
      C74     CTL2 -0.1800  12
     H74R     HAL2  0.0900  12
     H74S     HAL2  0.0900  12
      C75     CTL2 -0.1800  13
     H75R     HAL2  0.0900  13
     H75S     HAL2  0.0900  13
      C76     CTL2 -0.1800  14
     H76R     HAL2  0.0900  14
     H76S     HAL2  0.0900  14
      C77     CTL2 -0.1800  15
     H77R     HAL2  0.0900  15
     H77S     HAL2  0.0900  15
      C78     CTL2 -0.1800  16
     H78R     HAL2  0.0900  16
     H78S     HAL2  0.0900  16
      C79     CTL2 -0.1800  17
     H79R     HAL2  0.0900  17
     H79S     HAL2  0.0900  17
     C710     CTL2 -0.1800  18
    H710R     HAL2  0.0900  18
    H710S     HAL2  0.0900  18
     C711     CTL2 -0.1800  19
    H711R     HAL2  0.0900  19
    H711S     HAL2  0.0900  19
     C712     CTL3 -0.2700  20
    H712R     HAL3  0.0900  20
    H712S     HAL3  0.0900  20
    H712T     HAL3  0.0900  20
      C51    CC2O1  0.5500  21
      O51    OC2D1 -0.5500  21
      C52     CTL2 -0.1800  22
     H52R     HAL2  0.0900  22
     H52S     HAL2  0.0900  22
      C53     CTL1  0.1700  23
     H53R     HAL1  0.0900  23
      O53      OSL -0.4900  23
      C61       CL  0.9000  23
      O61      OBL -0.6300  23
      C62     CTL2 -0.2200  23
     H62R     HAL2  0.0900  23
     H62S     HAL2  0.0900  23
      C63     CTL2 -0.1800  24
     H63R     HAL2  0.0900  24
     H63S     HAL2  0.0900  24
      C64     CTL2 -0.1800  25
     H64R     HAL2  0.0900  25
     H64S     HAL2  0.0900  25
      C65     CTL2 -0.1800  26
     H65R     HAL2  0.0900  26
     H65S     HAL2  0.0900  26
      C66     CTL2 -0.1800  27
     H66R     HAL2  0.0900  27
     H66S     HAL2  0.0900  27
      C67     CTL2 -0.1800  28
     H67R     HAL2  0.0900  28
     H67S     HAL2  0.0900  28
      C68     CTL2 -0.1800  29
     H68R     HAL2  0.0900  29
     H68S     HAL2  0.0900  29
      C69     CTL2 -0.1800  30
     H69R     HAL2  0.0900  30
     H69S     HAL2  0.0900  30
     C610     CTL2 -0.1800  31
    H610R     HAL2  0.0900  31
    H610S     HAL2  0.0900  31
     C611     CTL2 -0.1800  32
    H611R     HAL2  0.0900  32
    H611S     HAL2  0.0900  32
     C612     CTL3 -0.2700  33
    H612R     HAL3  0.0900  33
    H612S     HAL3  0.0900  33
    H612T     HAL3  0.0900  33
      C54     CTL2 -0.1800  34
     H54R     HAL2  0.0900  34
     H54S     HAL2  0.0900  34
      C55     CTL2 -0.1800  35
     H55R     HAL2  0.0900  35
     H55S     HAL2  0.0900  35
      C56     CTL2 -0.1800  36
     H56R     HAL2  0.0900  36
     H56S     HAL2  0.0900  36
      C57     CTL2 -0.1800  37
     H57R     HAL2  0.0900  37
     H57S     HAL2  0.0900  37
      C58     CTL2 -0.1800  38
     H58R     HAL2  0.0900  38
     H58S     HAL2  0.0900  38
      C59     CTL2 -0.1800  39
     H59R     HAL2  0.0900  39
     H59S     HAL2  0.0900  39
     C510     CTL2 -0.1800  40
    H510R     HAL2  0.0900  40
    H510S     HAL2  0.0900  40
     C511     CTL2 -0.1800  41
    H511R     HAL2  0.0900  41
    H511S     HAL2  0.0900  41
     C512     CTL2 -0.1800  42
    H512R     HAL2  0.0900  42
    H512S     HAL2  0.0900  42
     C513     CTL2 -0.1800  43
    H513R     HAL2  0.0900  43
    H513S     HAL2  0.0900  43
     C514     CTL3 -0.2700  44
    H514R     HAL3  0.0900  44
    H514S     HAL3  0.0900  44
    H514T     HAL3  0.0900  44
      C33     CTL1  0.1400  45
     H33R     HAL1  0.0900  45
      O33      OH1 -0.6600  45
     HO33        H  0.4300  45
      C34     CTL2 -0.1800  46
     H34R     HAL2  0.0900  46
     H34S     HAL2  0.0900  46
      C35     CTL2 -0.1800  47
     H35R     HAL2  0.0900  47
     H35S     HAL2  0.0900  47
      C36     CTL2 -0.1800  48
     H36R     HAL2  0.0900  48
     H36S     HAL2  0.0900  48
      C37     CTL2 -0.1800  49
     H37R     HAL2  0.0900  49
     H37S     HAL2  0.0900  49
      C38     CTL2 -0.1800  50
     H38R     HAL2  0.0900  50
     H38S     HAL2  0.0900  50
      C39     CTL2 -0.1800  51
     H39R     HAL2  0.0900  51
     H39S     HAL2  0.0900  51
     C310     CTL2 -0.1800  52
    H310R     HAL2  0.0900  52
    H310S     HAL2  0.0900  52
     C311     CTL2 -0.1800  53
    H311R     HAL2  0.0900  53
    H311S     HAL2  0.0900  53
     C312     CTL3 -0.2700  54
    H312R     HAL3  0.0900  54
    H312S     HAL3  0.0900  54
    H312T     HAL3  0.0900  54
      C11    CC2O1  0.5500  55
      O11    OC2D1 -0.5500  55
      C12     CTL2 -0.1800  56
     H12R     HAL2  0.0900  56
     H12S     HAL2  0.0900  56
      C13     CTL1  0.1700  57
     H13R     HAL1  0.0900  57
      O13      OSL -0.4900  57
      C21       CL  0.8600  57
      O21      OBL -0.6300  57
      C22     CTL2 -0.1800  58
     H22S     HAL2  0.0900  58
     H22R     HAL2  0.0900  58
      C23     CTL2 -0.1800  59
     H23R     HAL2  0.0900  59
     H23S     HAL2  0.0900  59
      C24     CTL2 -0.1800  60
     H24R     HAL2  0.0900  60
     H24S     HAL2  0.0900  60
      C25     CTL2 -0.1800  61
     H25R     HAL2  0.0900  61
     H25S     HAL2  0.0900  61
      C26     CTL2 -0.1800  62
     H26R     HAL2  0.0900  62
     H26S     HAL2  0.0900  62
      C27     CTL2 -0.1800  63
     H27R     HAL2  0.0900  63
     H27S     HAL2  0.0900  63
      C28     CTL2 -0.1800  64
     H28R     HAL2  0.0900  64
     H28S     HAL2  0.0900  64
      C29     CTL2 -0.1800  65
     H29R     HAL2  0.0900  65
     H29S     HAL2  0.0900  65
     C210     CTL2 -0.1800  66
    H210R     HAL2  0.0900  66
    H210S     HAL2  0.0900  66
     C211     CTL2 -0.1800  67
    H211R     HAL2  0.0900  67
    H211S     HAL2  0.0900  67
     C212     CTL3 -0.2700  68
    H212R     HAL3  0.0900  68
    H212S     HAL3  0.0900  68
    H212T     HAL3  0.0900  68
      C14     CTL2 -0.1800  70
     H14R     HAL2  0.0900  70
     H14S     HAL2  0.0900  70
      C15     CTL2 -0.1800  71
     H15R     HAL2  0.0900  71
     H15S     HAL2  0.0900  71
      C16     CTL2 -0.1800  72
     H16R     HAL2  0.0900  72
     H16S     HAL2  0.0900  72
      C17     CTL2 -0.1800  73
     H17R     HAL2  0.0900  73
     H17S     HAL2  0.0900  73
      C18     CTL2 -0.1800  74
     H18R     HAL2  0.0900  74
     H18S     HAL2  0.0900  74
      C19     CTL2 -0.1800  75
     H19R     HAL2  0.0900  75
     H19S     HAL2  0.0900  75
     C110     CTL2 -0.1800  76
    H110R     HAL2  0.0900  76
    H110S     HAL2  0.0900  76
     C111     CTL2 -0.1800  77
    H111R     HAL2  0.0900  77
    H111S     HAL2  0.0900  77
     C112     CTL2 -0.1800  78
    H112R     HAL2  0.0900  78
    H112S     HAL2  0.0900  78
     C113     CTL2 -0.1800  79
    H113R     HAL2  0.0900  79
    H113S     HAL2  0.0900  79
     C114     CTL3 -0.2700  80
    H114R     HAL3  0.0900  80
    H114S     HAL3  0.0900  80
    H114T     HAL3  0.0900  80
  [ bonds ]
      O71   C71
      C71   C72
      C72  H72R
      C72  H72S
      O73  HO73
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C74  H74S
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      O61   C61
      C61   O53
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      O51   C51
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      O31   C31
      C31   C32
      C32  H32R
      C32  H32S
      O33  HO33
      C32   C33
      C33  H33R
      C33   O33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212 H212T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       ND  HND1
       ND  HND2
       ND  HND3
       ND   CD2
      CD2  HD21
      CD2  HD22
      CD2   CD1
      CD1  HD11
      CD1  HD12
      CD1   OD2
      OD2    PD
      OD1    PD
     OPD3    PD
     OPD4    PD
      OD1    PB
     OPB4    PB
       PB  OPB3
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      CB3   OB3
      OB3   C71
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ NGLIPC ]
; Neisseria gonorrhoeae lipid A type 3
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
       ND    NG3P3 -0.3000   3
     HND1     HGP2  0.3300   3
     HND2     HGP2  0.3300   3
     HND3     HGP2  0.3300   3
      CD2    CG324  0.1300   3
     HD21     HGA2  0.0900   3
     HD22     HGA2  0.0900   3
      CB4   CC3161 -0.0900   4
      HB4     HCA1  0.0900   4
      CD1    CG321 -0.0800   4
     HD11     HGA2  0.0900   4
     HD12     HGA2  0.0900   4
      OD2    OC30P -0.6000   4
       PD       PC  1.5000   4
      OD1    OC30P -0.6800   4
     OPD3    OC2DP -0.8000   4
     OPD4    OC2DP -0.8000   4
       PB       PC  1.5000   4
      OB4    OC30P -0.6200   4
     OPB3    OC2DP -0.8000   4
     OPB4    OC2DP -0.8000   4
      CB3   CC3161  0.1700   5
      OB3    OC301 -0.4900   5
      HB3     HCA1  0.0900   5
      C71       CL  0.9000   5
      O71      OBL -0.6300   5
      C72     CTL2 -0.2200   5
     H72R     HAL2  0.0900   5
     H72S     HAL2  0.0900   5
      CB2   CC3161  0.0700   6
      HB2     HCA1  0.0900   6
      NB2    NC2D1 -0.4700   6
     HNB2     HCP1  0.3100   6
      CA4   CC3161  0.1400   7
      HA4     HCA1  0.0900   7
      OA4    OC311 -0.6500   7
     HOA4     HCP1  0.4200   7
      CA5   CC3163  0.1100   8
      HA5     HCA1  0.0900   8
      OA5   OC3C61 -0.4000   8
      CA1   CC3162  0.1100   8
      HA1     HCA1  0.0900   8
       NC    NG3P3 -0.3000   9
     HNC1     HGP2  0.3300   9
     HNC2     HGP2  0.3300   9
     HNC3     HGP2  0.3300   9
      CC2    CG324  0.1300   9
     HC21     HGA2  0.0900   9
     HC22     HGA2  0.0900   9
      CC1    CG321 -0.0800  10
     HC11     HGA2  0.0900  10
     HC12     HGA2  0.0900  10
      OC2    OC30P -0.6000  10
       PC       PC  1.5000  10
      OC1    OC30P -0.6800  10
     OPC3    OC2DP -0.8000  10
     OPC5    OC2DP -0.8000  10
       PA       PC  1.5000  10
      OA1    OC30P -0.6200  10
     OPA3    OC2DP -0.8000  10
     OPA4    OC2DP -0.8000  10
      CA3   CC3161  0.1700  11
      HA3     HCA1  0.0900  11
      OA3    OC301 -0.4900  11
      C31       CL  0.9000  11
      O31      OBL -0.6300  11
      C32     CTL2 -0.2200  11
     H32R     HAL2  0.0900  11
     H32S     HAL2  0.0900  11
      CA2   CC3161  0.0700  12
      HA2     HCA1  0.0900  12
      NA2    NC2D1 -0.4700  12
     HNA2     HCP1  0.3100  12
      C73     CTL1  0.1400  13
     H73R     HAL1  0.0900  13
      O73      OH1 -0.6600  13
     HO73        H  0.4300  13
      C74     CTL2 -0.1800  14
     H74R     HAL2  0.0900  14
     H74S     HAL2  0.0900  14
      C75     CTL2 -0.1800  15
     H75R     HAL2  0.0900  15
     H75S     HAL2  0.0900  15
      C76     CTL2 -0.1800  16
     H76R     HAL2  0.0900  16
     H76S     HAL2  0.0900  16
      C77     CTL2 -0.1800  17
     H77R     HAL2  0.0900  17
     H77S     HAL2  0.0900  17
      C78     CTL2 -0.1800  18
     H78R     HAL2  0.0900  18
     H78S     HAL2  0.0900  18
      C79     CTL2 -0.1800  19
     H79R     HAL2  0.0900  19
     H79S     HAL2  0.0900  19
     C710     CTL2 -0.1800  20
    H710R     HAL2  0.0900  20
    H710S     HAL2  0.0900  20
     C711     CTL2 -0.1800  21
    H711R     HAL2  0.0900  21
    H711S     HAL2  0.0900  21
     C712     CTL3 -0.2700  22
    H712R     HAL3  0.0900  22
    H712S     HAL3  0.0900  22
    H712T     HAL3  0.0900  22
      C51    CC2O1  0.5500  23
      O51    OC2D1 -0.5500  23
      C52     CTL2 -0.1800  24
     H52R     HAL2  0.0900  24
     H52S     HAL2  0.0900  24
      C53     CTL1  0.1700  25
     H53R     HAL1  0.0900  25
      O53      OSL -0.4900  25
      C61       CL  0.9000  25
      O61      OBL -0.6300  25
      C62     CTL2 -0.2200  25
     H62R     HAL2  0.0900  25
     H62S     HAL2  0.0900  25
      C63     CTL2 -0.1800  26
     H63R     HAL2  0.0900  26
     H63S     HAL2  0.0900  26
      C64     CTL2 -0.1800  27
     H64R     HAL2  0.0900  27
     H64S     HAL2  0.0900  27
      C65     CTL2 -0.1800  28
     H65R     HAL2  0.0900  28
     H65S     HAL2  0.0900  28
      C66     CTL2 -0.1800  29
     H66R     HAL2  0.0900  29
     H66S     HAL2  0.0900  29
      C67     CTL2 -0.1800  30
     H67R     HAL2  0.0900  30
     H67S     HAL2  0.0900  30
      C68     CTL2 -0.1800  31
     H68R     HAL2  0.0900  31
     H68S     HAL2  0.0900  31
      C69     CTL2 -0.1800  32
     H69R     HAL2  0.0900  32
     H69S     HAL2  0.0900  32
     C610     CTL2 -0.1800  33
    H610R     HAL2  0.0900  33
    H610S     HAL2  0.0900  33
     C611     CTL2 -0.1800  34
    H611R     HAL2  0.0900  34
    H611S     HAL2  0.0900  34
     C612     CTL3 -0.2700  35
    H612R     HAL3  0.0900  35
    H612S     HAL3  0.0900  35
    H612T     HAL3  0.0900  35
      C54     CTL2 -0.1800  36
     H54R     HAL2  0.0900  36
     H54S     HAL2  0.0900  36
      C55     CTL2 -0.1800  37
     H55R     HAL2  0.0900  37
     H55S     HAL2  0.0900  37
      C56     CTL2 -0.1800  38
     H56R     HAL2  0.0900  38
     H56S     HAL2  0.0900  38
      C57     CTL2 -0.1800  39
     H57R     HAL2  0.0900  39
     H57S     HAL2  0.0900  39
      C58     CTL2 -0.1800  40
     H58R     HAL2  0.0900  40
     H58S     HAL2  0.0900  40
      C59     CTL2 -0.1800  41
     H59R     HAL2  0.0900  41
     H59S     HAL2  0.0900  41
     C510     CTL2 -0.1800  42
    H510R     HAL2  0.0900  42
    H510S     HAL2  0.0900  42
     C511     CTL2 -0.1800  43
    H511R     HAL2  0.0900  43
    H511S     HAL2  0.0900  43
     C512     CTL2 -0.1800  44
    H512R     HAL2  0.0900  44
    H512S     HAL2  0.0900  44
     C513     CTL2 -0.1800  45
    H513R     HAL2  0.0900  45
    H513S     HAL2  0.0900  45
     C514     CTL3 -0.2700  46
    H514R     HAL3  0.0900  46
    H514S     HAL3  0.0900  46
    H514T     HAL3  0.0900  46
      C33     CTL1  0.1400  47
     H33R     HAL1  0.0900  47
      O33      OH1 -0.6600  47
     HO33        H  0.4300  47
      C34     CTL2 -0.1800  48
     H34R     HAL2  0.0900  48
     H34S     HAL2  0.0900  48
      C35     CTL2 -0.1800  49
     H35R     HAL2  0.0900  49
     H35S     HAL2  0.0900  49
      C36     CTL2 -0.1800  50
     H36R     HAL2  0.0900  50
     H36S     HAL2  0.0900  50
      C37     CTL2 -0.1800  51
     H37R     HAL2  0.0900  51
     H37S     HAL2  0.0900  51
      C38     CTL2 -0.1800  52
     H38R     HAL2  0.0900  52
     H38S     HAL2  0.0900  52
      C39     CTL2 -0.1800  53
     H39R     HAL2  0.0900  53
     H39S     HAL2  0.0900  53
     C310     CTL2 -0.1800  54
    H310R     HAL2  0.0900  54
    H310S     HAL2  0.0900  54
     C311     CTL2 -0.1800  55
    H311R     HAL2  0.0900  55
    H311S     HAL2  0.0900  55
     C312     CTL3 -0.2700  56
    H312R     HAL3  0.0900  56
    H312S     HAL3  0.0900  56
    H312T     HAL3  0.0900  56
      C11    CC2O1  0.5500  57
      O11    OC2D1 -0.5500  57
      C12     CTL2 -0.1800  58
     H12R     HAL2  0.0900  58
     H12S     HAL2  0.0900  58
      C13     CTL1  0.1700  59
     H13R     HAL1  0.0900  59
      O13      OSL -0.4900  59
      C21       CL  0.8600  59
      O21      OBL -0.6300  59
      C22     CTL2 -0.1800  60
     H22S     HAL2  0.0900  60
     H22R     HAL2  0.0900  60
      C23     CTL2 -0.1800  61
     H23R     HAL2  0.0900  61
     H23S     HAL2  0.0900  61
      C24     CTL2 -0.1800  62
     H24R     HAL2  0.0900  62
     H24S     HAL2  0.0900  62
      C25     CTL2 -0.1800  63
     H25R     HAL2  0.0900  63
     H25S     HAL2  0.0900  63
      C26     CTL2 -0.1800  64
     H26R     HAL2  0.0900  64
     H26S     HAL2  0.0900  64
      C27     CTL2 -0.1800  65
     H27R     HAL2  0.0900  65
     H27S     HAL2  0.0900  65
      C28     CTL2 -0.1800  66
     H28R     HAL2  0.0900  66
     H28S     HAL2  0.0900  66
      C29     CTL2 -0.1800  67
     H29R     HAL2  0.0900  67
     H29S     HAL2  0.0900  67
     C210     CTL2 -0.1800  68
    H210R     HAL2  0.0900  68
    H210S     HAL2  0.0900  68
     C211     CTL2 -0.1800  69
    H211R     HAL2  0.0900  69
    H211S     HAL2  0.0900  69
     C212     CTL3 -0.2700  70
    H212R     HAL3  0.0900  70
    H212S     HAL3  0.0900  70
    H212T     HAL3  0.0900  70
      C14     CTL2 -0.1800  72
     H14R     HAL2  0.0900  72
     H14S     HAL2  0.0900  72
      C15     CTL2 -0.1800  73
     H15R     HAL2  0.0900  73
     H15S     HAL2  0.0900  73
      C16     CTL2 -0.1800  74
     H16R     HAL2  0.0900  74
     H16S     HAL2  0.0900  74
      C17     CTL2 -0.1800  75
     H17R     HAL2  0.0900  75
     H17S     HAL2  0.0900  75
      C18     CTL2 -0.1800  76
     H18R     HAL2  0.0900  76
     H18S     HAL2  0.0900  76
      C19     CTL2 -0.1800  77
     H19R     HAL2  0.0900  77
     H19S     HAL2  0.0900  77
     C110     CTL2 -0.1800  78
    H110R     HAL2  0.0900  78
    H110S     HAL2  0.0900  78
     C111     CTL2 -0.1800  79
    H111R     HAL2  0.0900  79
    H111S     HAL2  0.0900  79
     C112     CTL2 -0.1800  80
    H112R     HAL2  0.0900  80
    H112S     HAL2  0.0900  80
     C113     CTL2 -0.1800  81
    H113R     HAL2  0.0900  81
    H113S     HAL2  0.0900  81
     C114     CTL3 -0.2700  82
    H114R     HAL3  0.0900  82
    H114S     HAL3  0.0900  82
    H114T     HAL3  0.0900  82
  [ bonds ]
      O71   C71
      C71   C72
      C72  H72R
      C72  H72S
      O73  HO73
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C74  H74S
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      O61   C61
      C61   O53
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      O51   C51
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      O31   C31
      C31   C32
      C32  H32R
      C32  H32S
      O33  HO33
      C32   C33
      C33  H33R
      C33   O33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212 H212T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       ND  HND1
       ND  HND2
       ND  HND3
       ND   CD2
      CD2  HD21
      CD2  HD22
      CD2   CD1
      CD1  HD11
      CD1  HD12
      CD1   OD2
      OD2    PD
      OD1    PD
     OPD3    PD
     OPD4    PD
      OD1    PB
     OPB4    PB
       PB  OPB3
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      CB3   OB3
      OB3   C71
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA   OC1
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
       NC  HNC1
       NC  HNC2
       NC  HNC3
       NC   CC2
      CC2  HC21
      CC2  HC22
      CC2   CC1
      CC1  HC11
      CC1  HC12
      CC1   OC2
      OC2    PC
      OC1    PC
     OPC3    PC
     OPC5    PC
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ PALIPA ]
; Pseudomonas aeruginosa lipid A type 1
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1400  10
     H73R     HAL1  0.0900  10
      O73      OH1 -0.6600  10
     HO73        H  0.4300  10
      C74     CTL2 -0.1800  11
     H74R     HAL2  0.0900  11
     H74S     HAL2  0.0900  11
      C75     CTL2 -0.1800  12
     H75R     HAL2  0.0900  12
     H75S     HAL2  0.0900  12
      C76     CTL2 -0.1800  13
     H76R     HAL2  0.0900  13
     H76S     HAL2  0.0900  13
      C77     CTL2 -0.1800  14
     H77R     HAL2  0.0900  14
     H77S     HAL2  0.0900  14
      C78     CTL2 -0.1800  15
     H78R     HAL2  0.0900  15
     H78S     HAL2  0.0900  15
      C79     CTL2 -0.1800  16
     H79R     HAL2  0.0900  16
     H79S     HAL2  0.0900  16
     C710     CTL3 -0.2700  17
    H710R     HAL3  0.0900  17
    H710S     HAL3  0.0900  17
    H710T     HAL3  0.0900  17
      C51    CC2O1  0.5500  18
      O51    OC2D1 -0.5500  18
      C52     CTL2 -0.1800  19
     H52R     HAL2  0.0900  19
     H52S     HAL2  0.0900  19
      C53     CTL1  0.1700  20
     H53R     HAL1  0.0900  20
      O53      OSL -0.4900  20
      C61       CL  0.9000  20
      O61      OBL -0.6300  20
      C62     CTL2 -0.2200  20
     H62R     HAL2  0.0900  20
     H62S     HAL2  0.0900  20
      C63     CTL2 -0.1800  21
     H63R     HAL2  0.0900  21
     H63S     HAL2  0.0900  21
      C64     CTL2 -0.1800  22
     H64R     HAL2  0.0900  22
     H64S     HAL2  0.0900  22
      C65     CTL2 -0.1800  23
     H65R     HAL2  0.0900  23
     H65S     HAL2  0.0900  23
      C66     CTL2 -0.1800  24
     H66R     HAL2  0.0900  24
     H66S     HAL2  0.0900  24
      C67     CTL2 -0.1800  25
     H67R     HAL2  0.0900  25
     H67S     HAL2  0.0900  25
      C68     CTL2 -0.1800  26
     H68R     HAL2  0.0900  26
     H68S     HAL2  0.0900  26
      C69     CTL2 -0.1800  27
     H69R     HAL2  0.0900  27
     H69S     HAL2  0.0900  27
     C610     CTL2 -0.1800  28
    H610R     HAL2  0.0900  28
    H610S     HAL2  0.0900  28
     C611     CTL2 -0.1800  29
    H611R     HAL2  0.0900  29
    H611S     HAL2  0.0900  29
     C612     CTL3 -0.2700  30
    H612R     HAL3  0.0900  30
    H612S     HAL3  0.0900  30
    H612T     HAL3  0.0900  30
      C54     CTL2 -0.1800  31
     H54R     HAL2  0.0900  31
     H54S     HAL2  0.0900  31
      C55     CTL2 -0.1800  32
     H55R     HAL2  0.0900  32
     H55S     HAL2  0.0900  32
      C56     CTL2 -0.1800  33
     H56R     HAL2  0.0900  33
     H56S     HAL2  0.0900  33
      C57     CTL2 -0.1800  34
     H57R     HAL2  0.0900  34
     H57S     HAL2  0.0900  34
      C58     CTL2 -0.1800  35
     H58R     HAL2  0.0900  35
     H58S     HAL2  0.0900  35
      C59     CTL2 -0.1800  36
     H59R     HAL2  0.0900  36
     H59S     HAL2  0.0900  36
     C510     CTL2 -0.1800  37
    H510R     HAL2  0.0900  37
    H510S     HAL2  0.0900  37
     C511     CTL2 -0.1800  38
    H511R     HAL2  0.0900  38
    H511S     HAL2  0.0900  38
     C512     CTL3 -0.2700  39
    H512R     HAL3  0.0900  39
    H512S     HAL3  0.0900  39
    H512T     HAL3  0.0900  39
      C33     CTL1  0.1400  40
     H33R     HAL1  0.0900  40
      O33      OH1 -0.6600  40
     HO33        H  0.4300  40
      C34     CTL2 -0.1800  41
     H34R     HAL2  0.0900  41
     H34S     HAL2  0.0900  41
      C35     CTL2 -0.1800  42
     H35R     HAL2  0.0900  42
     H35S     HAL2  0.0900  42
      C36     CTL2 -0.1800  43
     H36R     HAL2  0.0900  43
     H36S     HAL2  0.0900  43
      C37     CTL2 -0.1800  44
     H37R     HAL2  0.0900  44
     H37S     HAL2  0.0900  44
      C38     CTL2 -0.1800  45
     H38R     HAL2  0.0900  45
     H38S     HAL2  0.0900  45
      C39     CTL2 -0.1800  46
     H39R     HAL2  0.0900  46
     H39S     HAL2  0.0900  46
     C310     CTL3 -0.2700  47
    H310R     HAL3  0.0900  47
    H310S     HAL3  0.0900  47
    H310T     HAL3  0.0900  47
      C11    CC2O1  0.5500  48
      O11    OC2D1 -0.5500  48
      C12     CTL2 -0.1800  49
     H12R     HAL2  0.0900  49
     H12S     HAL2  0.0900  49
      C13     CTL1  0.1700  50
     H13R     HAL1  0.0900  50
      O13      OSL -0.4900  50
      C21       CL  0.8600  50
      O21      OBL -0.6300  50
      C22     CTL1  0.1400  50
     H22S     HAL1  0.0900  50
      O22      OH1 -0.6600  50
     HO22        H  0.4300  50
      C23     CTL2 -0.1800  51
     H23R     HAL2  0.0900  51
     H23S     HAL2  0.0900  51
      C24     CTL2 -0.1800  52
     H24R     HAL2  0.0900  52
     H24S     HAL2  0.0900  52
      C25     CTL2 -0.1800  53
     H25R     HAL2  0.0900  53
     H25S     HAL2  0.0900  53
      C26     CTL2 -0.1800  54
     H26R     HAL2  0.0900  54
     H26S     HAL2  0.0900  54
      C27     CTL2 -0.1800  55
     H27R     HAL2  0.0900  55
     H27S     HAL2  0.0900  55
      C28     CTL2 -0.1800  56
     H28R     HAL2  0.0900  56
     H28S     HAL2  0.0900  56
      C29     CTL2 -0.1800  57
     H29R     HAL2  0.0900  57
     H29S     HAL2  0.0900  57
     C210     CTL2 -0.1800  58
    H210R     HAL2  0.0900  58
    H210S     HAL2  0.0900  58
     C211     CTL2 -0.1800  59
    H211R     HAL2  0.0900  59
    H211S     HAL2  0.0900  59
     C212     CTL3 -0.2700  60
    H212R     HAL3  0.0900  60
    H212S     HAL3  0.0900  60
    H212T     HAL3  0.0900  60
      C14     CTL2 -0.1800  62
     H14R     HAL2  0.0900  62
     H14S     HAL2  0.0900  62
      C15     CTL2 -0.1800  63
     H15R     HAL2  0.0900  63
     H15S     HAL2  0.0900  63
      C16     CTL2 -0.1800  64
     H16R     HAL2  0.0900  64
     H16S     HAL2  0.0900  64
      C17     CTL2 -0.1800  65
     H17R     HAL2  0.0900  65
     H17S     HAL2  0.0900  65
      C18     CTL2 -0.1800  66
     H18R     HAL2  0.0900  66
     H18S     HAL2  0.0900  66
      C19     CTL2 -0.1800  67
     H19R     HAL2  0.0900  67
     H19S     HAL2  0.0900  67
     C110     CTL2 -0.1800  68
    H110R     HAL2  0.0900  68
    H110S     HAL2  0.0900  68
     C111     CTL2 -0.1800  69
    H111R     HAL2  0.0900  69
    H111S     HAL2  0.0900  69
     C112     CTL3 -0.2700  70
    H112R     HAL3  0.0900  70
    H112S     HAL3  0.0900  70
    H112T     HAL3  0.0900  70
  [ bonds ]
      O71   C71
      C71   C72
      C72  H72R
      C72  H72S
      O73  HO73
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C74  H74S
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710 H710T
      O61   C61
      C61   O53
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      O51   C51
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512 H512T
      O31   C31
      C31   C32
      C32  H32R
      C32  H32S
      O33  HO33
      C32   C33
      C33  H33R
      C33   O33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310 H310T
      C21   O21
      C21   O13
      C21   C22
      C22   O22
      C22  H22S
      O22  HO22
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212 H212T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112 H112T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      CB3   OB3
      OB3   C71
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ PALIPB ]
; Pseudomonas aeruginosa lipid A type 2
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1400   8
      HA3     HCA1  0.0900   8
      OA3    OC311 -0.6500   8
     HOA3     HCP1  0.4200   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1400  10
     H73R     HAL1  0.0900  10
      O73      OH1 -0.6600  10
     HO73        H  0.4300  10
      C74     CTL2 -0.1800  11
     H74R     HAL2  0.0900  11
     H74S     HAL2  0.0900  11
      C75     CTL2 -0.1800  12
     H75R     HAL2  0.0900  12
     H75S     HAL2  0.0900  12
      C76     CTL2 -0.1800  13
     H76R     HAL2  0.0900  13
     H76S     HAL2  0.0900  13
      C77     CTL2 -0.1800  14
     H77R     HAL2  0.0900  14
     H77S     HAL2  0.0900  14
      C78     CTL2 -0.1800  15
     H78R     HAL2  0.0900  15
     H78S     HAL2  0.0900  15
      C79     CTL2 -0.1800  16
     H79R     HAL2  0.0900  16
     H79S     HAL2  0.0900  16
     C710     CTL3 -0.2700  17
    H710R     HAL3  0.0900  17
    H710S     HAL3  0.0900  17
    H710T     HAL3  0.0900  17
      C51    CC2O1  0.5500  18
      O51    OC2D1 -0.5500  18
      C52     CTL2 -0.1800  19
     H52R     HAL2  0.0900  19
     H52S     HAL2  0.0900  19
      C53     CTL1  0.1700  20
     H53R     HAL1  0.0900  20
      O53      OSL -0.4900  20
      C61       CL  0.9000  20
      O61      OBL -0.6300  20
      C62     CTL2 -0.2200  20
     H62R     HAL2  0.0900  20
     H62S     HAL2  0.0900  20
      C63     CTL2 -0.1800  21
     H63R     HAL2  0.0900  21
     H63S     HAL2  0.0900  21
      C64     CTL2 -0.1800  22
     H64R     HAL2  0.0900  22
     H64S     HAL2  0.0900  22
      C65     CTL2 -0.1800  23
     H65R     HAL2  0.0900  23
     H65S     HAL2  0.0900  23
      C66     CTL2 -0.1800  24
     H66R     HAL2  0.0900  24
     H66S     HAL2  0.0900  24
      C67     CTL2 -0.1800  25
     H67R     HAL2  0.0900  25
     H67S     HAL2  0.0900  25
      C68     CTL2 -0.1800  26
     H68R     HAL2  0.0900  26
     H68S     HAL2  0.0900  26
      C69     CTL2 -0.1800  27
     H69R     HAL2  0.0900  27
     H69S     HAL2  0.0900  27
     C610     CTL2 -0.1800  28
    H610R     HAL2  0.0900  28
    H610S     HAL2  0.0900  28
     C611     CTL2 -0.1800  29
    H611R     HAL2  0.0900  29
    H611S     HAL2  0.0900  29
     C612     CTL3 -0.2700  30
    H612R     HAL3  0.0900  30
    H612S     HAL3  0.0900  30
    H612T     HAL3  0.0900  30
      C54     CTL2 -0.1800  31
     H54R     HAL2  0.0900  31
     H54S     HAL2  0.0900  31
      C55     CTL2 -0.1800  32
     H55R     HAL2  0.0900  32
     H55S     HAL2  0.0900  32
      C56     CTL2 -0.1800  33
     H56R     HAL2  0.0900  33
     H56S     HAL2  0.0900  33
      C57     CTL2 -0.1800  34
     H57R     HAL2  0.0900  34
     H57S     HAL2  0.0900  34
      C58     CTL2 -0.1800  35
     H58R     HAL2  0.0900  35
     H58S     HAL2  0.0900  35
      C59     CTL2 -0.1800  36
     H59R     HAL2  0.0900  36
     H59S     HAL2  0.0900  36
     C510     CTL2 -0.1800  37
    H510R     HAL2  0.0900  37
    H510S     HAL2  0.0900  37
     C511     CTL2 -0.1800  38
    H511R     HAL2  0.0900  38
    H511S     HAL2  0.0900  38
     C512     CTL3 -0.2700  39
    H512R     HAL3  0.0900  39
    H512S     HAL3  0.0900  39
    H512T     HAL3  0.0900  39
      C11    CC2O1  0.5500  40
      O11    OC2D1 -0.5500  40
      C12     CTL2 -0.1800  41
     H12R     HAL2  0.0900  41
     H12S     HAL2  0.0900  41
      C13     CTL1  0.1700  42
     H13R     HAL1  0.0900  42
      O13      OSL -0.4900  42
      C21       CL  0.8600  42
      O21      OBL -0.6300  42
      C22     CTL1  0.1400  42
     H22S     HAL1  0.0900  42
      O22      OH1 -0.6600  42
     HO22        H  0.4300  42
      C23     CTL2 -0.1800  43
     H23R     HAL2  0.0900  43
     H23S     HAL2  0.0900  43
      C24     CTL2 -0.1800  44
     H24R     HAL2  0.0900  44
     H24S     HAL2  0.0900  44
      C25     CTL2 -0.1800  45
     H25R     HAL2  0.0900  45
     H25S     HAL2  0.0900  45
      C26     CTL2 -0.1800  46
     H26R     HAL2  0.0900  46
     H26S     HAL2  0.0900  46
      C27     CTL2 -0.1800  47
     H27R     HAL2  0.0900  47
     H27S     HAL2  0.0900  47
      C28     CTL2 -0.1800  48
     H28R     HAL2  0.0900  48
     H28S     HAL2  0.0900  48
      C29     CTL2 -0.1800  49
     H29R     HAL2  0.0900  49
     H29S     HAL2  0.0900  49
     C210     CTL2 -0.1800  50
    H210R     HAL2  0.0900  50
    H210S     HAL2  0.0900  50
     C211     CTL2 -0.1800  51
    H211R     HAL2  0.0900  51
    H211S     HAL2  0.0900  51
     C212     CTL3 -0.2700  52
    H212R     HAL3  0.0900  52
    H212S     HAL3  0.0900  52
    H212T     HAL3  0.0900  52
      C14     CTL2 -0.1800  54
     H14R     HAL2  0.0900  54
     H14S     HAL2  0.0900  54
      C15     CTL2 -0.1800  55
     H15R     HAL2  0.0900  55
     H15S     HAL2  0.0900  55
      C16     CTL2 -0.1800  56
     H16R     HAL2  0.0900  56
     H16S     HAL2  0.0900  56
      C17     CTL2 -0.1800  57
     H17R     HAL2  0.0900  57
     H17S     HAL2  0.0900  57
      C18     CTL2 -0.1800  58
     H18R     HAL2  0.0900  58
     H18S     HAL2  0.0900  58
      C19     CTL2 -0.1800  59
     H19R     HAL2  0.0900  59
     H19S     HAL2  0.0900  59
     C110     CTL2 -0.1800  60
    H110R     HAL2  0.0900  60
    H110S     HAL2  0.0900  60
     C111     CTL2 -0.1800  61
    H111R     HAL2  0.0900  61
    H111S     HAL2  0.0900  61
     C112     CTL3 -0.2700  62
    H112R     HAL3  0.0900  62
    H112S     HAL3  0.0900  62
    H112T     HAL3  0.0900  62
  [ bonds ]
      O71   C71
      C71   C72
      C72  H72R
      C72  H72S
      O73  HO73
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C74  H74S
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710 H710T
      O61   C61
      C61   O53
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      O51   C51
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512 H512T
      C21   O21
      C21   O13
      C21   C22
      C22   O22
      C22  H22S
      O22  HO22
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212 H212T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112 H112T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      CB3   OB3
      OB3   C71
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3  HOA3
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ PALIPC ]
; Pseudomonas aeruginosa lipid A type 3
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL2 -0.1800  20
    H812R     HAL2  0.0900  20
    H812S     HAL2  0.0900  20
     C813     CTL2 -0.1800  21
    H813R     HAL2  0.0900  21
    H813S     HAL2  0.0900  21
     C814     CTL2 -0.1800  22
    H814R     HAL2  0.0900  22
    H814S     HAL2  0.0900  22
     C815     CTL2 -0.1800  23
    H815R     HAL2  0.0900  23
    H815S     HAL2  0.0900  23
     C816     CTL3 -0.2700  24
    H816R     HAL3  0.0900  24
    H816S     HAL3  0.0900  24
    H816T     HAL3  0.0900  24
      C74     CTL2 -0.1800  25
     H74R     HAL2  0.0900  25
     H74S     HAL2  0.0900  25
      C75     CTL2 -0.1800  26
     H75R     HAL2  0.0900  26
     H75S     HAL2  0.0900  26
      C76     CTL2 -0.1800  27
     H76R     HAL2  0.0900  27
     H76S     HAL2  0.0900  27
      C77     CTL2 -0.1800  28
     H77R     HAL2  0.0900  28
     H77S     HAL2  0.0900  28
      C78     CTL2 -0.1800  29
     H78R     HAL2  0.0900  29
     H78S     HAL2  0.0900  29
      C79     CTL2 -0.1800  30
     H79R     HAL2  0.0900  30
     H79S     HAL2  0.0900  30
     C710     CTL3 -0.2700  31
    H710R     HAL3  0.0900  31
    H710S     HAL3  0.0900  31
    H710T     HAL3  0.0900  31
      C51    CC2O1  0.5500  32
      O51    OC2D1 -0.5500  32
      C52     CTL2 -0.1800  33
     H52R     HAL2  0.0900  33
     H52S     HAL2  0.0900  33
      C53     CTL1  0.1700  34
     H53R     HAL1  0.0900  34
      O53      OSL -0.4900  34
      C61       CL  0.9000  34
      O61      OBL -0.6300  34
      C62     CTL2 -0.2200  34
     H62R     HAL2  0.0900  34
     H62S     HAL2  0.0900  34
      C63     CTL2 -0.1800  35
     H63R     HAL2  0.0900  35
     H63S     HAL2  0.0900  35
      C64     CTL2 -0.1800  36
     H64R     HAL2  0.0900  36
     H64S     HAL2  0.0900  36
      C65     CTL2 -0.1800  37
     H65R     HAL2  0.0900  37
     H65S     HAL2  0.0900  37
      C66     CTL2 -0.1800  38
     H66R     HAL2  0.0900  38
     H66S     HAL2  0.0900  38
      C67     CTL2 -0.1800  39
     H67R     HAL2  0.0900  39
     H67S     HAL2  0.0900  39
      C68     CTL2 -0.1800  40
     H68R     HAL2  0.0900  40
     H68S     HAL2  0.0900  40
      C69     CTL2 -0.1800  41
     H69R     HAL2  0.0900  41
     H69S     HAL2  0.0900  41
     C610     CTL2 -0.1800  42
    H610R     HAL2  0.0900  42
    H610S     HAL2  0.0900  42
     C611     CTL2 -0.1800  43
    H611R     HAL2  0.0900  43
    H611S     HAL2  0.0900  43
     C612     CTL3 -0.2700  44
    H612R     HAL3  0.0900  44
    H612S     HAL3  0.0900  44
    H612T     HAL3  0.0900  44
      C54     CTL2 -0.1800  45
     H54R     HAL2  0.0900  45
     H54S     HAL2  0.0900  45
      C55     CTL2 -0.1800  46
     H55R     HAL2  0.0900  46
     H55S     HAL2  0.0900  46
      C56     CTL2 -0.1800  47
     H56R     HAL2  0.0900  47
     H56S     HAL2  0.0900  47
      C57     CTL2 -0.1800  48
     H57R     HAL2  0.0900  48
     H57S     HAL2  0.0900  48
      C58     CTL2 -0.1800  49
     H58R     HAL2  0.0900  49
     H58S     HAL2  0.0900  49
      C59     CTL2 -0.1800  50
     H59R     HAL2  0.0900  50
     H59S     HAL2  0.0900  50
     C510     CTL2 -0.1800  51
    H510R     HAL2  0.0900  51
    H510S     HAL2  0.0900  51
     C511     CTL2 -0.1800  52
    H511R     HAL2  0.0900  52
    H511S     HAL2  0.0900  52
     C512     CTL3 -0.2700  53
    H512R     HAL3  0.0900  53
    H512S     HAL3  0.0900  53
    H512T     HAL3  0.0900  53
      C33     CTL1  0.1400  54
     H33R     HAL1  0.0900  54
      O33      OH1 -0.6600  54
     HO33        H  0.4300  54
      C34     CTL2 -0.1800  55
     H34R     HAL2  0.0900  55
     H34S     HAL2  0.0900  55
      C35     CTL2 -0.1800  56
     H35R     HAL2  0.0900  56
     H35S     HAL2  0.0900  56
      C36     CTL2 -0.1800  57
     H36R     HAL2  0.0900  57
     H36S     HAL2  0.0900  57
      C37     CTL2 -0.1800  58
     H37R     HAL2  0.0900  58
     H37S     HAL2  0.0900  58
      C38     CTL2 -0.1800  59
     H38R     HAL2  0.0900  59
     H38S     HAL2  0.0900  59
      C39     CTL2 -0.1800  60
     H39R     HAL2  0.0900  60
     H39S     HAL2  0.0900  60
     C310     CTL3 -0.2700  61
    H310R     HAL3  0.0900  61
    H310S     HAL3  0.0900  61
    H310T     HAL3  0.0900  61
      C11    CC2O1  0.5500  62
      O11    OC2D1 -0.5500  62
      C12     CTL2 -0.1800  63
     H12R     HAL2  0.0900  63
     H12S     HAL2  0.0900  63
      C13     CTL1  0.1700  64
     H13R     HAL1  0.0900  64
      O13      OSL -0.4900  64
      C21       CL  0.8600  64
      O21      OBL -0.6300  64
      C22     CTL1  0.1400  64
     H22S     HAL1  0.0900  64
      O22      OH1 -0.6600  64
     HO22        H  0.4300  64
      C23     CTL2 -0.1800  65
     H23R     HAL2  0.0900  65
     H23S     HAL2  0.0900  65
      C24     CTL2 -0.1800  66
     H24R     HAL2  0.0900  66
     H24S     HAL2  0.0900  66
      C25     CTL2 -0.1800  67
     H25R     HAL2  0.0900  67
     H25S     HAL2  0.0900  67
      C26     CTL2 -0.1800  68
     H26R     HAL2  0.0900  68
     H26S     HAL2  0.0900  68
      C27     CTL2 -0.1800  69
     H27R     HAL2  0.0900  69
     H27S     HAL2  0.0900  69
      C28     CTL2 -0.1800  70
     H28R     HAL2  0.0900  70
     H28S     HAL2  0.0900  70
      C29     CTL2 -0.1800  71
     H29R     HAL2  0.0900  71
     H29S     HAL2  0.0900  71
     C210     CTL2 -0.1800  72
    H210R     HAL2  0.0900  72
    H210S     HAL2  0.0900  72
     C211     CTL2 -0.1800  73
    H211R     HAL2  0.0900  73
    H211S     HAL2  0.0900  73
     C212     CTL3 -0.2700  74
    H212R     HAL3  0.0900  74
    H212S     HAL3  0.0900  74
    H212T     HAL3  0.0900  74
      C14     CTL2 -0.1800  76
     H14R     HAL2  0.0900  76
     H14S     HAL2  0.0900  76
      C15     CTL2 -0.1800  77
     H15R     HAL2  0.0900  77
     H15S     HAL2  0.0900  77
      C16     CTL2 -0.1800  78
     H16R     HAL2  0.0900  78
     H16S     HAL2  0.0900  78
      C17     CTL2 -0.1800  79
     H17R     HAL2  0.0900  79
     H17S     HAL2  0.0900  79
      C18     CTL2 -0.1800  80
     H18R     HAL2  0.0900  80
     H18S     HAL2  0.0900  80
      C19     CTL2 -0.1800  81
     H19R     HAL2  0.0900  81
     H19S     HAL2  0.0900  81
     C110     CTL2 -0.1800  82
    H110R     HAL2  0.0900  82
    H110S     HAL2  0.0900  82
     C111     CTL2 -0.1800  83
    H111R     HAL2  0.0900  83
    H111S     HAL2  0.0900  83
     C112     CTL3 -0.2700  84
    H112R     HAL3  0.0900  84
    H112S     HAL3  0.0900  84
    H112T     HAL3  0.0900  84
  [ bonds ]
      C71   C72
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O71   C71
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814  C815
     C815 H815R
     C815 H815S
     C815  C816
     C816 H816R
     C816 H816S
     C816 H816T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710 H710T
      O61   C61
      C61   O53
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      O51   C51
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512 H512T
      O31   C31
      C31   C32
      C32  H32R
      C32  H32S
      O33  HO33
      C32   C33
      C33  H33R
      C33   O33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310 H310T
      C21   O21
      C21   O13
      C21   C22
      C22   O22
      C22  H22S
      O22  HO22
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212 H212T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112 H112T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      CB3   OB3
      OB3   C71
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ PALIPD ]
; Pseudomonas aeruginosa lipid A type 4
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1400   8
      HA3     HCA1  0.0900   8
      OA3    OC311 -0.6500   8
     HOA3     HCP1  0.4200   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL2 -0.1800  20
    H812R     HAL2  0.0900  20
    H812S     HAL2  0.0900  20
     C813     CTL2 -0.1800  21
    H813R     HAL2  0.0900  21
    H813S     HAL2  0.0900  21
     C814     CTL2 -0.1800  22
    H814R     HAL2  0.0900  22
    H814S     HAL2  0.0900  22
     C815     CTL2 -0.1800  23
    H815R     HAL2  0.0900  23
    H815S     HAL2  0.0900  23
     C816     CTL3 -0.2700  24
    H816R     HAL3  0.0900  24
    H816S     HAL3  0.0900  24
    H816T     HAL3  0.0900  24
      C74     CTL2 -0.1800  25
     H74R     HAL2  0.0900  25
     H74S     HAL2  0.0900  25
      C75     CTL2 -0.1800  26
     H75R     HAL2  0.0900  26
     H75S     HAL2  0.0900  26
      C76     CTL2 -0.1800  27
     H76R     HAL2  0.0900  27
     H76S     HAL2  0.0900  27
      C77     CTL2 -0.1800  28
     H77R     HAL2  0.0900  28
     H77S     HAL2  0.0900  28
      C78     CTL2 -0.1800  29
     H78R     HAL2  0.0900  29
     H78S     HAL2  0.0900  29
      C79     CTL2 -0.1800  30
     H79R     HAL2  0.0900  30
     H79S     HAL2  0.0900  30
     C710     CTL3 -0.2700  31
    H710R     HAL3  0.0900  31
    H710S     HAL3  0.0900  31
    H710T     HAL3  0.0900  31
      C51    CC2O1  0.5500  32
      O51    OC2D1 -0.5500  32
      C52     CTL2 -0.1800  33
     H52R     HAL2  0.0900  33
     H52S     HAL2  0.0900  33
      C53     CTL1  0.1700  34
     H53R     HAL1  0.0900  34
      O53      OSL -0.4900  34
      C61       CL  0.9000  34
      O61      OBL -0.6300  34
      C62     CTL2 -0.2200  34
     H62R     HAL2  0.0900  34
     H62S     HAL2  0.0900  34
      C63     CTL2 -0.1800  35
     H63R     HAL2  0.0900  35
     H63S     HAL2  0.0900  35
      C64     CTL2 -0.1800  36
     H64R     HAL2  0.0900  36
     H64S     HAL2  0.0900  36
      C65     CTL2 -0.1800  37
     H65R     HAL2  0.0900  37
     H65S     HAL2  0.0900  37
      C66     CTL2 -0.1800  38
     H66R     HAL2  0.0900  38
     H66S     HAL2  0.0900  38
      C67     CTL2 -0.1800  39
     H67R     HAL2  0.0900  39
     H67S     HAL2  0.0900  39
      C68     CTL2 -0.1800  40
     H68R     HAL2  0.0900  40
     H68S     HAL2  0.0900  40
      C69     CTL2 -0.1800  41
     H69R     HAL2  0.0900  41
     H69S     HAL2  0.0900  41
     C610     CTL2 -0.1800  42
    H610R     HAL2  0.0900  42
    H610S     HAL2  0.0900  42
     C611     CTL2 -0.1800  43
    H611R     HAL2  0.0900  43
    H611S     HAL2  0.0900  43
     C612     CTL3 -0.2700  44
    H612R     HAL3  0.0900  44
    H612S     HAL3  0.0900  44
    H612T     HAL3  0.0900  44
      C54     CTL2 -0.1800  45
     H54R     HAL2  0.0900  45
     H54S     HAL2  0.0900  45
      C55     CTL2 -0.1800  46
     H55R     HAL2  0.0900  46
     H55S     HAL2  0.0900  46
      C56     CTL2 -0.1800  47
     H56R     HAL2  0.0900  47
     H56S     HAL2  0.0900  47
      C57     CTL2 -0.1800  48
     H57R     HAL2  0.0900  48
     H57S     HAL2  0.0900  48
      C58     CTL2 -0.1800  49
     H58R     HAL2  0.0900  49
     H58S     HAL2  0.0900  49
      C59     CTL2 -0.1800  50
     H59R     HAL2  0.0900  50
     H59S     HAL2  0.0900  50
     C510     CTL2 -0.1800  51
    H510R     HAL2  0.0900  51
    H510S     HAL2  0.0900  51
     C511     CTL2 -0.1800  52
    H511R     HAL2  0.0900  52
    H511S     HAL2  0.0900  52
     C512     CTL3 -0.2700  53
    H512R     HAL3  0.0900  53
    H512S     HAL3  0.0900  53
    H512T     HAL3  0.0900  53
      C11    CC2O1  0.5500  54
      O11    OC2D1 -0.5500  54
      C12     CTL2 -0.1800  55
     H12R     HAL2  0.0900  55
     H12S     HAL2  0.0900  55
      C13     CTL1  0.1700  56
     H13R     HAL1  0.0900  56
      O13      OSL -0.4900  56
      C21       CL  0.8600  56
      O21      OBL -0.6300  56
      C22     CTL1  0.1400  56
     H22S     HAL1  0.0900  56
      O22      OH1 -0.6600  56
     HO22        H  0.4300  56
      C23     CTL2 -0.1800  57
     H23R     HAL2  0.0900  57
     H23S     HAL2  0.0900  57
      C24     CTL2 -0.1800  58
     H24R     HAL2  0.0900  58
     H24S     HAL2  0.0900  58
      C25     CTL2 -0.1800  59
     H25R     HAL2  0.0900  59
     H25S     HAL2  0.0900  59
      C26     CTL2 -0.1800  60
     H26R     HAL2  0.0900  60
     H26S     HAL2  0.0900  60
      C27     CTL2 -0.1800  61
     H27R     HAL2  0.0900  61
     H27S     HAL2  0.0900  61
      C28     CTL2 -0.1800  62
     H28R     HAL2  0.0900  62
     H28S     HAL2  0.0900  62
      C29     CTL2 -0.1800  63
     H29R     HAL2  0.0900  63
     H29S     HAL2  0.0900  63
     C210     CTL2 -0.1800  64
    H210R     HAL2  0.0900  64
    H210S     HAL2  0.0900  64
     C211     CTL2 -0.1800  65
    H211R     HAL2  0.0900  65
    H211S     HAL2  0.0900  65
     C212     CTL3 -0.2700  66
    H212R     HAL3  0.0900  66
    H212S     HAL3  0.0900  66
    H212T     HAL3  0.0900  66
      C14     CTL2 -0.1800  68
     H14R     HAL2  0.0900  68
     H14S     HAL2  0.0900  68
      C15     CTL2 -0.1800  69
     H15R     HAL2  0.0900  69
     H15S     HAL2  0.0900  69
      C16     CTL2 -0.1800  70
     H16R     HAL2  0.0900  70
     H16S     HAL2  0.0900  70
      C17     CTL2 -0.1800  71
     H17R     HAL2  0.0900  71
     H17S     HAL2  0.0900  71
      C18     CTL2 -0.1800  72
     H18R     HAL2  0.0900  72
     H18S     HAL2  0.0900  72
      C19     CTL2 -0.1800  73
     H19R     HAL2  0.0900  73
     H19S     HAL2  0.0900  73
     C110     CTL2 -0.1800  74
    H110R     HAL2  0.0900  74
    H110S     HAL2  0.0900  74
     C111     CTL2 -0.1800  75
    H111R     HAL2  0.0900  75
    H111S     HAL2  0.0900  75
     C112     CTL3 -0.2700  76
    H112R     HAL3  0.0900  76
    H112S     HAL3  0.0900  76
    H112T     HAL3  0.0900  76
  [ bonds ]
      C71   C72
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O71   C71
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814  C815
     C815 H815R
     C815 H815S
     C815  C816
     C816 H816R
     C816 H816S
     C816 H816T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710 H710T
      O61   C61
      C61   O53
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      O51   C51
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512 H512T
      C21   O21
      C21   O13
      C21   C22
      C22   O22
      C22  H22S
      O22  HO22
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212 H212T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112 H112T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      CB3   OB3
      OB3   C71
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3  HOA3
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ PALIPE ]
; Pseudomonas aeruginosa lipid A type 5
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.3000   3
      OD1    OC30P -0.3000   3
       PB       PC  1.2000   3
     OPB3    OC2DP -0.8000   3
     OPB4    OC2DP -0.8000   3
      CD1   CC3162  0.1100   4
      HD1     HCA1  0.0900   4
      CD5   CC3263  0.0200   4
     HD51     HCA2  0.0900   4
     HD52     HCA2  0.0900   4
      OD5   OC3C61 -0.4000   4
      CD2   CC3161  0.1400   5
      HD2     HCA1  0.0900   5
      OD2    OC311 -0.6500   5
     HOD2     HCP1  0.4200   5
      CD3   CC3161  0.1400   6
      HD3     HCA1  0.0900   6
      OD3    OC311 -0.6500   6
     HOD3     HCP1  0.4200   6
      CD4   CC3161  0.3300   7
      HD4     HCA1  0.0900   7
      ND4    NG3P3 -0.3200   7
     HND1     HGP2  0.3000   7
     HND2     HGP2  0.3000   7
     HND3     HGP2  0.3000   7
      CB3   CC3161  0.1700   8
      OB3    OC301 -0.4900   8
      HB3     HCA1  0.0900   8
      C71       CL  0.9000   8
      O71      OBL -0.6300   8
      C72     CTL2 -0.2200   8
     H72R     HAL2  0.0900   8
     H72S     HAL2  0.0900   8
      CB2   CC3161  0.0700   9
      HB2     HCA1  0.0900   9
      NB2    NC2D1 -0.4700   9
     HNB2     HCP1  0.3100   9
      CA4   CC3161  0.1400  10
      HA4     HCA1  0.0900  10
      OA4    OC311 -0.6500  10
     HOA4     HCP1  0.4200  10
      CA5   CC3163  0.1100  11
      HA5     HCA1  0.0900  11
      OA5   OC3C61 -0.4000  11
      CA1   CC3162  0.1100  11
      HA1     HCA1  0.0900  11
      OA1    OC30P -0.4000  11
     OPA2    OC2DP -0.9000  11
     OPA3    OC2DP -0.9000  11
     OPA4    OC2DP -0.9000  11
       PA       PC  1.1000  11
      CA3   CC3161  0.1700  12
      HA3     HCA1  0.0900  12
      OA3    OC301 -0.4900  12
      C31       CL  0.9000  12
      O31      OBL -0.6300  12
      C32     CTL2 -0.2200  12
     H32R     HAL2  0.0900  12
     H32S     HAL2  0.0900  12
      CA2   CC3161  0.0700  13
      HA2     HCA1  0.0900  13
      NA2    NC2D1 -0.4700  13
     HNA2     HCP1  0.3100  13
      C73     CTL1  0.1400  14
     H73R     HAL1  0.0900  14
      O73      OH1 -0.6600  14
     HO73        H  0.4300  14
      C74     CTL2 -0.1800  15
     H74R     HAL2  0.0900  15
     H74S     HAL2  0.0900  15
      C75     CTL2 -0.1800  16
     H75R     HAL2  0.0900  16
     H75S     HAL2  0.0900  16
      C76     CTL2 -0.1800  17
     H76R     HAL2  0.0900  17
     H76S     HAL2  0.0900  17
      C77     CTL2 -0.1800  18
     H77R     HAL2  0.0900  18
     H77S     HAL2  0.0900  18
      C78     CTL2 -0.1800  19
     H78R     HAL2  0.0900  19
     H78S     HAL2  0.0900  19
      C79     CTL2 -0.1800  20
     H79R     HAL2  0.0900  20
     H79S     HAL2  0.0900  20
     C710     CTL3 -0.2700  21
    H710R     HAL3  0.0900  21
    H710S     HAL3  0.0900  21
    H710T     HAL3  0.0900  21
      C51    CC2O1  0.5500  22
      O51    OC2D1 -0.5500  22
      C52     CTL2 -0.1800  23
     H52R     HAL2  0.0900  23
     H52S     HAL2  0.0900  23
      C53     CTL1  0.1700  24
     H53R     HAL1  0.0900  24
      O53      OSL -0.4900  24
      C61       CL  0.9000  24
      O61      OBL -0.6300  24
      C62     CTL2 -0.2200  24
     H62R     HAL2  0.0900  24
     H62S     HAL2  0.0900  24
      C63     CTL2 -0.1800  25
     H63R     HAL2  0.0900  25
     H63S     HAL2  0.0900  25
      C64     CTL2 -0.1800  26
     H64R     HAL2  0.0900  26
     H64S     HAL2  0.0900  26
      C65     CTL2 -0.1800  27
     H65R     HAL2  0.0900  27
     H65S     HAL2  0.0900  27
      C66     CTL2 -0.1800  28
     H66R     HAL2  0.0900  28
     H66S     HAL2  0.0900  28
      C67     CTL2 -0.1800  29
     H67R     HAL2  0.0900  29
     H67S     HAL2  0.0900  29
      C68     CTL2 -0.1800  30
     H68R     HAL2  0.0900  30
     H68S     HAL2  0.0900  30
      C69     CTL2 -0.1800  31
     H69R     HAL2  0.0900  31
     H69S     HAL2  0.0900  31
     C610     CTL2 -0.1800  32
    H610R     HAL2  0.0900  32
    H610S     HAL2  0.0900  32
     C611     CTL2 -0.1800  33
    H611R     HAL2  0.0900  33
    H611S     HAL2  0.0900  33
     C612     CTL3 -0.2700  34
    H612R     HAL3  0.0900  34
    H612S     HAL3  0.0900  34
    H612T     HAL3  0.0900  34
      C54     CTL2 -0.1800  35
     H54R     HAL2  0.0900  35
     H54S     HAL2  0.0900  35
      C55     CTL2 -0.1800  36
     H55R     HAL2  0.0900  36
     H55S     HAL2  0.0900  36
      C56     CTL2 -0.1800  37
     H56R     HAL2  0.0900  37
     H56S     HAL2  0.0900  37
      C57     CTL2 -0.1800  38
     H57R     HAL2  0.0900  38
     H57S     HAL2  0.0900  38
      C58     CTL2 -0.1800  39
     H58R     HAL2  0.0900  39
     H58S     HAL2  0.0900  39
      C59     CTL2 -0.1800  40
     H59R     HAL2  0.0900  40
     H59S     HAL2  0.0900  40
     C510     CTL2 -0.1800  41
    H510R     HAL2  0.0900  41
    H510S     HAL2  0.0900  41
     C511     CTL2 -0.1800  42
    H511R     HAL2  0.0900  42
    H511S     HAL2  0.0900  42
     C512     CTL3 -0.2700  43
    H512R     HAL3  0.0900  43
    H512S     HAL3  0.0900  43
    H512T     HAL3  0.0900  43
      C33     CTL1  0.1400  44
     H33R     HAL1  0.0900  44
      O33      OH1 -0.6600  44
     HO33        H  0.4300  44
      C34     CTL2 -0.1800  45
     H34R     HAL2  0.0900  45
     H34S     HAL2  0.0900  45
      C35     CTL2 -0.1800  46
     H35R     HAL2  0.0900  46
     H35S     HAL2  0.0900  46
      C36     CTL2 -0.1800  47
     H36R     HAL2  0.0900  47
     H36S     HAL2  0.0900  47
      C37     CTL2 -0.1800  48
     H37R     HAL2  0.0900  48
     H37S     HAL2  0.0900  48
      C38     CTL2 -0.1800  49
     H38R     HAL2  0.0900  49
     H38S     HAL2  0.0900  49
      C39     CTL2 -0.1800  50
     H39R     HAL2  0.0900  50
     H39S     HAL2  0.0900  50
     C310     CTL3 -0.2700  51
    H310R     HAL3  0.0900  51
    H310S     HAL3  0.0900  51
    H310T     HAL3  0.0900  51
      C11    CC2O1  0.5500  52
      O11    OC2D1 -0.5500  52
      C12     CTL2 -0.1800  53
     H12R     HAL2  0.0900  53
     H12S     HAL2  0.0900  53
      C13     CTL1  0.1700  54
     H13R     HAL1  0.0900  54
      O13      OSL -0.4900  54
      C21       CL  0.8600  54
      O21      OBL -0.6300  54
      C22     CTL1  0.1400  54
     H22S     HAL1  0.0900  54
      O22      OH1 -0.6600  54
     HO22        H  0.4300  54
      C23     CTL2 -0.1800  55
     H23R     HAL2  0.0900  55
     H23S     HAL2  0.0900  55
      C24     CTL2 -0.1800  56
     H24R     HAL2  0.0900  56
     H24S     HAL2  0.0900  56
      C25     CTL2 -0.1800  57
     H25R     HAL2  0.0900  57
     H25S     HAL2  0.0900  57
      C26     CTL2 -0.1800  58
     H26R     HAL2  0.0900  58
     H26S     HAL2  0.0900  58
      C27     CTL2 -0.1800  59
     H27R     HAL2  0.0900  59
     H27S     HAL2  0.0900  59
      C28     CTL2 -0.1800  60
     H28R     HAL2  0.0900  60
     H28S     HAL2  0.0900  60
      C29     CTL2 -0.1800  61
     H29R     HAL2  0.0900  61
     H29S     HAL2  0.0900  61
     C210     CTL2 -0.1800  62
    H210R     HAL2  0.0900  62
    H210S     HAL2  0.0900  62
     C211     CTL2 -0.1800  63
    H211R     HAL2  0.0900  63
    H211S     HAL2  0.0900  63
     C212     CTL3 -0.2700  64
    H212R     HAL3  0.0900  64
    H212S     HAL3  0.0900  64
    H212T     HAL3  0.0900  64
      C14     CTL2 -0.1800  66
     H14R     HAL2  0.0900  66
     H14S     HAL2  0.0900  66
      C15     CTL2 -0.1800  67
     H15R     HAL2  0.0900  67
     H15S     HAL2  0.0900  67
      C16     CTL2 -0.1800  68
     H16R     HAL2  0.0900  68
     H16S     HAL2  0.0900  68
      C17     CTL2 -0.1800  69
     H17R     HAL2  0.0900  69
     H17S     HAL2  0.0900  69
      C18     CTL2 -0.1800  70
     H18R     HAL2  0.0900  70
     H18S     HAL2  0.0900  70
      C19     CTL2 -0.1800  71
     H19R     HAL2  0.0900  71
     H19S     HAL2  0.0900  71
     C110     CTL2 -0.1800  72
    H110R     HAL2  0.0900  72
    H110S     HAL2  0.0900  72
     C111     CTL2 -0.1800  73
    H111R     HAL2  0.0900  73
    H111S     HAL2  0.0900  73
     C112     CTL3 -0.2700  74
    H112R     HAL3  0.0900  74
    H112S     HAL3  0.0900  74
    H112T     HAL3  0.0900  74
  [ bonds ]
      O71   C71
      C71   C72
      C72  H72R
      C72  H72S
      O73  HO73
      C72   C73
      C73  H73R
      C73   O73
      C73   C74
      C74  H74R
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C74  H74S
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710 H710T
      O61   C61
      C61   O53
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      O51   C51
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512 H512T
      O31   C31
      C31   C32
      C32  H32R
      C32  H32S
      O33  HO33
      C32   C33
      C33  H33R
      C33   O33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310 H310T
      C21   O21
      C21   O13
      C21   C22
      C22   O22
      C22  H22S
      O22  HO22
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212 H212T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112 H112T
       PB  OPB4
       PB  OPB3
       PB   OD1
       PB   OB4
      OB4   CB4
      CD1   OD1
      CD1   HD1
      CD1   OD5
      CD1   CD2
      CD2   HD2
      CD2   OD2
      OD2  HOD2
      CD2   CD3
      CD3   HD3
      CD3   OD3
      OD3  HOD3
      CD3   CD4
      CD4   HD4
      CD4   ND4
      ND4  HND1
      ND4  HND2
      ND4  HND3
      CD4   CD5
      CD5  HD51
      CD5  HD52
      CD5   OD5
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      CB3   OB3
      OB3   C71
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ SELIPA ]
; Salmonella enterica lipid A type 1
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL2 -0.1800  20
    H812R     HAL2  0.0900  20
    H812S     HAL2  0.0900  20
     C813     CTL2 -0.1800  21
    H813R     HAL2  0.0900  21
    H813S     HAL2  0.0900  21
     C814     CTL3 -0.2700  22
    H814R     HAL3  0.0900  22
    H814S     HAL3  0.0900  22
    H814T     HAL3  0.0900  22
      C74     CTL2 -0.1800  23
     H74R     HAL2  0.0900  23
     H74S     HAL2  0.0900  23
      C75     CTL2 -0.1800  24
     H75R     HAL2  0.0900  24
     H75S     HAL2  0.0900  24
      C76     CTL2 -0.1800  25
     H76R     HAL2  0.0900  25
     H76S     HAL2  0.0900  25
      C77     CTL2 -0.1800  26
     H77R     HAL2  0.0900  26
     H77S     HAL2  0.0900  26
      C78     CTL2 -0.1800  27
     H78R     HAL2  0.0900  27
     H78S     HAL2  0.0900  27
      C79     CTL2 -0.1800  28
     H79R     HAL2  0.0900  28
     H79S     HAL2  0.0900  28
     C710     CTL2 -0.1800  29
    H710R     HAL2  0.0900  29
    H710S     HAL2  0.0900  29
     C711     CTL2 -0.1800  30
    H711R     HAL2  0.0900  30
    H711S     HAL2  0.0900  30
     C712     CTL2 -0.1800  31
    H712R     HAL2  0.0900  31
    H712S     HAL2  0.0900  31
     C713     CTL2 -0.1800  32
    H713R     HAL2  0.0900  32
    H713S     HAL2  0.0900  32
     C714     CTL3 -0.2700  33
    H714R     HAL3  0.0900  33
    H714S     HAL3  0.0900  33
    H714T     HAL3  0.0900  33
      C51    CC2O1  0.5500  34
      O51    OC2D1 -0.5500  34
      C52     CTL2 -0.1800  35
     H52R     HAL2  0.0900  35
     H52S     HAL2  0.0900  35
      C53     CTL1  0.1700  36
     H53R     HAL1  0.0900  36
      O53      OSL -0.4900  36
      C61       CL  0.9000  36
      O61      OBL -0.6300  36
      C62     CTL2 -0.2200  36
     H62R     HAL2  0.0900  36
     H62S     HAL2  0.0900  36
      C63     CTL2 -0.1800  37
     H63R     HAL2  0.0900  37
     H63S     HAL2  0.0900  37
      C64     CTL2 -0.1800  38
     H64R     HAL2  0.0900  38
     H64S     HAL2  0.0900  38
      C65     CTL2 -0.1800  39
     H65R     HAL2  0.0900  39
     H65S     HAL2  0.0900  39
      C66     CTL2 -0.1800  40
     H66R     HAL2  0.0900  40
     H66S     HAL2  0.0900  40
      C67     CTL2 -0.1800  41
     H67R     HAL2  0.0900  41
     H67S     HAL2  0.0900  41
      C68     CTL2 -0.1800  42
     H68R     HAL2  0.0900  42
     H68S     HAL2  0.0900  42
      C69     CTL2 -0.1800  43
     H69R     HAL2  0.0900  43
     H69S     HAL2  0.0900  43
     C610     CTL2 -0.1800  44
    H610R     HAL2  0.0900  44
    H610S     HAL2  0.0900  44
     C611     CTL2 -0.1800  45
    H611R     HAL2  0.0900  45
    H611S     HAL2  0.0900  45
     C612     CTL3 -0.2700  46
    H612R     HAL3  0.0900  46
    H612S     HAL3  0.0900  46
    H612T     HAL3  0.0900  46
      C54     CTL2 -0.1800  47
     H54R     HAL2  0.0900  47
     H54S     HAL2  0.0900  47
      C55     CTL2 -0.1800  48
     H55R     HAL2  0.0900  48
     H55S     HAL2  0.0900  48
      C56     CTL2 -0.1800  49
     H56R     HAL2  0.0900  49
     H56S     HAL2  0.0900  49
      C57     CTL2 -0.1800  50
     H57R     HAL2  0.0900  50
     H57S     HAL2  0.0900  50
      C58     CTL2 -0.1800  51
     H58R     HAL2  0.0900  51
     H58S     HAL2  0.0900  51
      C59     CTL2 -0.1800  52
     H59R     HAL2  0.0900  52
     H59S     HAL2  0.0900  52
     C510     CTL2 -0.1800  53
    H510R     HAL2  0.0900  53
    H510S     HAL2  0.0900  53
     C511     CTL2 -0.1800  54
    H511R     HAL2  0.0900  54
    H511S     HAL2  0.0900  54
     C512     CTL2 -0.1800  55
    H512R     HAL2  0.0900  55
    H512S     HAL2  0.0900  55
     C513     CTL2 -0.1800  56
    H513R     HAL2  0.0900  56
    H513S     HAL2  0.0900  56
     C514     CTL3 -0.2700  57
    H514R     HAL3  0.0900  57
    H514S     HAL3  0.0900  57
    H514T     HAL3  0.0900  57
      C33     CTL1  0.1400  58
     H33R     HAL1  0.0900  58
      O33      OH1 -0.6600  58
     HO33        H  0.4300  58
      C34     CTL2 -0.1800  59
     H34R     HAL2  0.0900  59
     H34S     HAL2  0.0900  59
      C35     CTL2 -0.1800  60
     H35R     HAL2  0.0900  60
     H35S     HAL2  0.0900  60
      C36     CTL2 -0.1800  61
     H36R     HAL2  0.0900  61
     H36S     HAL2  0.0900  61
      C37     CTL2 -0.1800  62
     H37R     HAL2  0.0900  62
     H37S     HAL2  0.0900  62
      C38     CTL2 -0.1800  63
     H38R     HAL2  0.0900  63
     H38S     HAL2  0.0900  63
      C39     CTL2 -0.1800  64
     H39R     HAL2  0.0900  64
     H39S     HAL2  0.0900  64
     C310     CTL2 -0.1800  65
    H310R     HAL2  0.0900  65
    H310S     HAL2  0.0900  65
     C311     CTL2 -0.1800  66
    H311R     HAL2  0.0900  66
    H311S     HAL2  0.0900  66
     C312     CTL2 -0.1800  67
    H312R     HAL2  0.0900  67
    H312S     HAL2  0.0900  67
     C313     CTL2 -0.1800  68
    H313R     HAL2  0.0900  68
    H313S     HAL2  0.0900  68
     C314     CTL3 -0.2700  69
    H314R     HAL3  0.0900  69
    H314S     HAL3  0.0900  69
    H314T     HAL3  0.0900  69
      C11    CC2O1  0.5500  70
      O11    OC2D1 -0.5500  70
      C12     CTL2 -0.1800  71
     H12R     HAL2  0.0900  71
     H12S     HAL2  0.0900  71
      C13     CTL1  0.1700  72
     H13R     HAL1  0.0900  72
      O13      OSL -0.4900  72
      C21       CL  0.8600  72
      O21      OBL -0.6300  72
      C22     CTL2 -0.1800  73
     H22S     HAL2  0.0900  73
     H22R     HAL2  0.0900  73
      C23     CTL2 -0.1800  74
     H23R     HAL2  0.0900  74
     H23S     HAL2  0.0900  74
      C24     CTL2 -0.1800  75
     H24R     HAL2  0.0900  75
     H24S     HAL2  0.0900  75
      C25     CTL2 -0.1800  76
     H25R     HAL2  0.0900  76
     H25S     HAL2  0.0900  76
      C26     CTL2 -0.1800  77
     H26R     HAL2  0.0900  77
     H26S     HAL2  0.0900  77
      C27     CTL2 -0.1800  78
     H27R     HAL2  0.0900  78
     H27S     HAL2  0.0900  78
      C28     CTL2 -0.1800  79
     H28R     HAL2  0.0900  79
     H28S     HAL2  0.0900  79
      C29     CTL2 -0.1800  80
     H29R     HAL2  0.0900  80
     H29S     HAL2  0.0900  80
     C210     CTL2 -0.1800  81
    H210R     HAL2  0.0900  81
    H210S     HAL2  0.0900  81
     C211     CTL2 -0.1800  82
    H211R     HAL2  0.0900  82
    H211S     HAL2  0.0900  82
     C212     CTL2 -0.1800  83
    H212R     HAL2  0.0900  83
    H212S     HAL2  0.0900  83
     C213     CTL2 -0.1800  84
    H213R     HAL2  0.0900  84
    H213S     HAL2  0.0900  84
     C214     CTL2 -0.1800  85
    H214R     HAL2  0.0900  85
    H214S     HAL2  0.0900  85
     C215     CTL2 -0.1800  86
    H215R     HAL2  0.0900  86
    H215S     HAL2  0.0900  86
     C216     CTL3 -0.2700  87
    H216R     HAL3  0.0900  87
    H216S     HAL3  0.0900  87
    H216T     HAL3  0.0900  87
      C14     CTL2 -0.1800  88
     H14R     HAL2  0.0900  88
     H14S     HAL2  0.0900  88
      C15     CTL2 -0.1800  89
     H15R     HAL2  0.0900  89
     H15S     HAL2  0.0900  89
      C16     CTL2 -0.1800  90
     H16R     HAL2  0.0900  90
     H16S     HAL2  0.0900  90
      C17     CTL2 -0.1800  91
     H17R     HAL2  0.0900  91
     H17S     HAL2  0.0900  91
      C18     CTL2 -0.1800  92
     H18R     HAL2  0.0900  92
     H18S     HAL2  0.0900  92
      C19     CTL2 -0.1800  93
     H19R     HAL2  0.0900  93
     H19S     HAL2  0.0900  93
     C110     CTL2 -0.1800  94
    H110R     HAL2  0.0900  94
    H110S     HAL2  0.0900  94
     C111     CTL2 -0.1800  95
    H111R     HAL2  0.0900  95
    H111S     HAL2  0.0900  95
     C112     CTL2 -0.1800  96
    H112R     HAL2  0.0900  96
    H112S     HAL2  0.0900  96
     C113     CTL2 -0.1800  97
    H113R     HAL2  0.0900  97
    H113S     HAL2  0.0900  97
     C114     CTL3 -0.2700  98
    H114R     HAL3  0.0900  98
    H114S     HAL3  0.0900  98
    H114T     HAL3  0.0900  98
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814 H814T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212  C213
     C213 H213R
     C213 H213S
     C213  C214
     C214 H214R
     C214 H214S
     C214  C215
     C215 H215R
     C215 H215S
     C215  C216
     C216 H216R
     C216 H216S
     C216 H216T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ SELIPB ]
; Salmonella enterica lipid A type 2
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.3000   3
      OD1    OC30P -0.3000   3
       PB       PC  1.2000   3
     OPB3    OC2DP -0.8000   3
     OPB4    OC2DP -0.8000   3
      CD1   CC3162  0.1100   4
      HD1     HCA1  0.0900   4
      CD5   CC3263  0.0200   4
     HD51     HCA2  0.0900   4
     HD52     HCA2  0.0900   4
      OD5   OC3C61 -0.4000   4
      CD2   CC3161  0.1400   5
      HD2     HCA1  0.0900   5
      OD2    OC311 -0.6500   5
     HOD2     HCP1  0.4200   5
      CD3   CC3161  0.1400   6
      HD3     HCA1  0.0900   6
      OD3    OC311 -0.6500   6
     HOD3     HCP1  0.4200   6
      CD4   CC3161  0.3300   7
      HD4     HCA1  0.0900   7
      ND4    NG3P3 -0.3200   7
     HND1     HGP2  0.3000   7
     HND2     HGP2  0.3000   7
     HND3     HGP2  0.3000   7
      CB3   CC3161  0.1700   8
      OB3    OC301 -0.4900   8
      HB3     HCA1  0.0900   8
      C71       CL  0.9000   8
      O71      OBL -0.6300   8
      C72     CTL2 -0.2200   8
     H72R     HAL2  0.0900   8
     H72S     HAL2  0.0900   8
      CB2   CC3161  0.0700   9
      HB2     HCA1  0.0900   9
      NB2    NC2D1 -0.4700   9
     HNB2     HCP1  0.3100   9
      CA4   CC3161  0.1400  10
      HA4     HCA1  0.0900  10
      OA4    OC311 -0.6500  10
     HOA4     HCP1  0.4200  10
      CA5   CC3163  0.1100  11
      HA5     HCA1  0.0900  11
      OA5   OC3C61 -0.4000  11
      CA1   CC3162  0.1100  11
      HA1     HCA1  0.0900  11
      OA1    OC30P -0.3000  12
      OC1    OC30P -0.3000  12
     OPA3    OC2DP -0.8000  12
     OPA4    OC2DP -0.8000  12
       PA       PC  1.2000  12
      CC1   CC3162  0.1100  13
      HC1     HCA1  0.0900  13
      CC6   CC3263  0.0200  13
     HC61     HCA2  0.0900  13
     HC62     HCA2  0.0900  13
      OC6   OC3C61 -0.4000  13
      CC2   CC3161  0.1400  14
      HC2     HCA1  0.0900  14
      OC2    OC311 -0.6500  14
     HOC2     HCP1  0.4200  14
      CC3   CC3161  0.1400  15
      HC3     HCA1  0.0900  15
      OC3    OC311 -0.6500  15
     HOC3     HCP1  0.4200  15
      CC5   CC3161  0.3300  16
      HC5     HCA1  0.0900  16
      NC5    NG3P3 -0.3200  16
     HNC1     HGP2  0.3000  16
     HNC2     HGP2  0.3000  16
     HNC3     HGP2  0.3000  16
      CA3   CC3161  0.1700  17
      HA3     HCA1  0.0900  17
      OA3    OC301 -0.4900  17
      C31       CL  0.9000  17
      O31      OBL -0.6300  17
      C32     CTL2 -0.2200  17
     H32R     HAL2  0.0900  17
     H32S     HAL2  0.0900  17
      CA2   CC3161  0.0700  18
      HA2     HCA1  0.0900  18
      NA2    NC2D1 -0.4700  18
     HNA2     HCP1  0.3100  18
      C73     CTL1  0.1700  19
     H73R     HAL1  0.0900  19
      O73      OSL -0.4900  19
      C81       CL  0.9000  19
      O81      OBL -0.6300  19
      C82     CTL2 -0.2200  19
     H82R     HAL2  0.0900  19
     H82S     HAL2  0.0900  19
      C83     CTL2 -0.1800  20
     H83R     HAL2  0.0900  20
     H83S     HAL2  0.0900  20
      C84     CTL2 -0.1800  21
     H84R     HAL2  0.0900  21
     H84S     HAL2  0.0900  21
      C85     CTL2 -0.1800  22
     H85R     HAL2  0.0900  22
     H85S     HAL2  0.0900  22
      C86     CTL2 -0.1800  23
     H86R     HAL2  0.0900  23
     H86S     HAL2  0.0900  23
      C87     CTL2 -0.1800  24
     H87R     HAL2  0.0900  24
     H87S     HAL2  0.0900  24
      C88     CTL2 -0.1800  25
     H88R     HAL2  0.0900  25
     H88S     HAL2  0.0900  25
      C89     CTL2 -0.1800  26
     H89R     HAL2  0.0900  26
     H89S     HAL2  0.0900  26
     C810     CTL2 -0.1800  27
    H810R     HAL2  0.0900  27
    H810S     HAL2  0.0900  27
     C811     CTL2 -0.1800  28
    H811R     HAL2  0.0900  28
    H811S     HAL2  0.0900  28
     C812     CTL2 -0.1800  29
    H812R     HAL2  0.0900  29
    H812S     HAL2  0.0900  29
     C813     CTL2 -0.1800  30
    H813R     HAL2  0.0900  30
    H813S     HAL2  0.0900  30
     C814     CTL3 -0.2700  31
    H814R     HAL3  0.0900  31
    H814S     HAL3  0.0900  31
    H814T     HAL3  0.0900  31
      C74     CTL2 -0.1800  32
     H74R     HAL2  0.0900  32
     H74S     HAL2  0.0900  32
      C75     CTL2 -0.1800  33
     H75R     HAL2  0.0900  33
     H75S     HAL2  0.0900  33
      C76     CTL2 -0.1800  34
     H76R     HAL2  0.0900  34
     H76S     HAL2  0.0900  34
      C77     CTL2 -0.1800  35
     H77R     HAL2  0.0900  35
     H77S     HAL2  0.0900  35
      C78     CTL2 -0.1800  36
     H78R     HAL2  0.0900  36
     H78S     HAL2  0.0900  36
      C79     CTL2 -0.1800  37
     H79R     HAL2  0.0900  37
     H79S     HAL2  0.0900  37
     C710     CTL2 -0.1800  38
    H710R     HAL2  0.0900  38
    H710S     HAL2  0.0900  38
     C711     CTL2 -0.1800  39
    H711R     HAL2  0.0900  39
    H711S     HAL2  0.0900  39
     C712     CTL2 -0.1800  40
    H712R     HAL2  0.0900  40
    H712S     HAL2  0.0900  40
     C713     CTL2 -0.1800  41
    H713R     HAL2  0.0900  41
    H713S     HAL2  0.0900  41
     C714     CTL3 -0.2700  42
    H714R     HAL3  0.0900  42
    H714S     HAL3  0.0900  42
    H714T     HAL3  0.0900  42
      C51    CC2O1  0.5500  43
      O51    OC2D1 -0.5500  43
      C52     CTL2 -0.1800  44
     H52R     HAL2  0.0900  44
     H52S     HAL2  0.0900  44
      C53     CTL1  0.1700  45
     H53R     HAL1  0.0900  45
      O53      OSL -0.4900  45
      C61       CL  0.9000  45
      O61      OBL -0.6300  45
      C62     CTL2 -0.2200  45
     H62R     HAL2  0.0900  45
     H62S     HAL2  0.0900  45
      C63     CTL2 -0.1800  46
     H63R     HAL2  0.0900  46
     H63S     HAL2  0.0900  46
      C64     CTL2 -0.1800  47
     H64R     HAL2  0.0900  47
     H64S     HAL2  0.0900  47
      C65     CTL2 -0.1800  48
     H65R     HAL2  0.0900  48
     H65S     HAL2  0.0900  48
      C66     CTL2 -0.1800  49
     H66R     HAL2  0.0900  49
     H66S     HAL2  0.0900  49
      C67     CTL2 -0.1800  50
     H67R     HAL2  0.0900  50
     H67S     HAL2  0.0900  50
      C68     CTL2 -0.1800  51
     H68R     HAL2  0.0900  51
     H68S     HAL2  0.0900  51
      C69     CTL2 -0.1800  52
     H69R     HAL2  0.0900  52
     H69S     HAL2  0.0900  52
     C610     CTL2 -0.1800  53
    H610R     HAL2  0.0900  53
    H610S     HAL2  0.0900  53
     C611     CTL2 -0.1800  54
    H611R     HAL2  0.0900  54
    H611S     HAL2  0.0900  54
     C612     CTL3 -0.2700  55
    H612R     HAL3  0.0900  55
    H612S     HAL3  0.0900  55
    H612T     HAL3  0.0900  55
      C54     CTL2 -0.1800  56
     H54R     HAL2  0.0900  56
     H54S     HAL2  0.0900  56
      C55     CTL2 -0.1800  57
     H55R     HAL2  0.0900  57
     H55S     HAL2  0.0900  57
      C56     CTL2 -0.1800  58
     H56R     HAL2  0.0900  58
     H56S     HAL2  0.0900  58
      C57     CTL2 -0.1800  59
     H57R     HAL2  0.0900  59
     H57S     HAL2  0.0900  59
      C58     CTL2 -0.1800  60
     H58R     HAL2  0.0900  60
     H58S     HAL2  0.0900  60
      C59     CTL2 -0.1800  61
     H59R     HAL2  0.0900  61
     H59S     HAL2  0.0900  61
     C510     CTL2 -0.1800  62
    H510R     HAL2  0.0900  62
    H510S     HAL2  0.0900  62
     C511     CTL2 -0.1800  63
    H511R     HAL2  0.0900  63
    H511S     HAL2  0.0900  63
     C512     CTL2 -0.1800  64
    H512R     HAL2  0.0900  64
    H512S     HAL2  0.0900  64
     C513     CTL2 -0.1800  65
    H513R     HAL2  0.0900  65
    H513S     HAL2  0.0900  65
     C514     CTL3 -0.2700  66
    H514R     HAL3  0.0900  66
    H514S     HAL3  0.0900  66
    H514T     HAL3  0.0900  66
      C33     CTL1  0.1400  67
     H33R     HAL1  0.0900  67
      O33      OH1 -0.6600  67
     HO33        H  0.4300  67
      C34     CTL2 -0.1800  68
     H34R     HAL2  0.0900  68
     H34S     HAL2  0.0900  68
      C35     CTL2 -0.1800  69
     H35R     HAL2  0.0900  69
     H35S     HAL2  0.0900  69
      C36     CTL2 -0.1800  70
     H36R     HAL2  0.0900  70
     H36S     HAL2  0.0900  70
      C37     CTL2 -0.1800  71
     H37R     HAL2  0.0900  71
     H37S     HAL2  0.0900  71
      C38     CTL2 -0.1800  72
     H38R     HAL2  0.0900  72
     H38S     HAL2  0.0900  72
      C39     CTL2 -0.1800  73
     H39R     HAL2  0.0900  73
     H39S     HAL2  0.0900  73
     C310     CTL2 -0.1800  74
    H310R     HAL2  0.0900  74
    H310S     HAL2  0.0900  74
     C311     CTL2 -0.1800  75
    H311R     HAL2  0.0900  75
    H311S     HAL2  0.0900  75
     C312     CTL2 -0.1800  76
    H312R     HAL2  0.0900  76
    H312S     HAL2  0.0900  76
     C313     CTL2 -0.1800  77
    H313R     HAL2  0.0900  77
    H313S     HAL2  0.0900  77
     C314     CTL3 -0.2700  78
    H314R     HAL3  0.0900  78
    H314S     HAL3  0.0900  78
    H314T     HAL3  0.0900  78
      C11    CC2O1  0.5500  79
      O11    OC2D1 -0.5500  79
      C12     CTL2 -0.1800  80
     H12R     HAL2  0.0900  80
     H12S     HAL2  0.0900  80
      C13     CTL1  0.1700  81
     H13R     HAL1  0.0900  81
      O13      OSL -0.4900  81
      C21       CL  0.8600  81
      O21      OBL -0.6300  81
      C22     CTL2 -0.1800  82
     H22S     HAL2  0.0900  82
     H22R     HAL2  0.0900  82
      C23     CTL2 -0.1800  83
     H23R     HAL2  0.0900  83
     H23S     HAL2  0.0900  83
      C24     CTL2 -0.1800  84
     H24R     HAL2  0.0900  84
     H24S     HAL2  0.0900  84
      C25     CTL2 -0.1800  85
     H25R     HAL2  0.0900  85
     H25S     HAL2  0.0900  85
      C26     CTL2 -0.1800  86
     H26R     HAL2  0.0900  86
     H26S     HAL2  0.0900  86
      C27     CTL2 -0.1800  87
     H27R     HAL2  0.0900  87
     H27S     HAL2  0.0900  87
      C28     CTL2 -0.1800  88
     H28R     HAL2  0.0900  88
     H28S     HAL2  0.0900  88
      C29     CTL2 -0.1800  89
     H29R     HAL2  0.0900  89
     H29S     HAL2  0.0900  89
     C210     CTL2 -0.1800  90
    H210R     HAL2  0.0900  90
    H210S     HAL2  0.0900  90
     C211     CTL2 -0.1800  91
    H211R     HAL2  0.0900  91
    H211S     HAL2  0.0900  91
     C212     CTL2 -0.1800  92
    H212R     HAL2  0.0900  92
    H212S     HAL2  0.0900  92
     C213     CTL2 -0.1800  93
    H213R     HAL2  0.0900  93
    H213S     HAL2  0.0900  93
     C214     CTL2 -0.1800  94
    H214R     HAL2  0.0900  94
    H214S     HAL2  0.0900  94
     C215     CTL2 -0.1800  95
    H215R     HAL2  0.0900  95
    H215S     HAL2  0.0900  95
     C216     CTL3 -0.2700  96
    H216R     HAL3  0.0900  96
    H216S     HAL3  0.0900  96
    H216T     HAL3  0.0900  96
      C14     CTL2 -0.1800  97
     H14R     HAL2  0.0900  97
     H14S     HAL2  0.0900  97
      C15     CTL2 -0.1800  98
     H15R     HAL2  0.0900  98
     H15S     HAL2  0.0900  98
      C16     CTL2 -0.1800  99
     H16R     HAL2  0.0900  99
     H16S     HAL2  0.0900  99
      C17     CTL2 -0.1800 100
     H17R     HAL2  0.0900 100
     H17S     HAL2  0.0900 100
      C18     CTL2 -0.1800 101
     H18R     HAL2  0.0900 101
     H18S     HAL2  0.0900 101
      C19     CTL2 -0.1800 102
     H19R     HAL2  0.0900 102
     H19S     HAL2  0.0900 102
     C110     CTL2 -0.1800 103
    H110R     HAL2  0.0900 103
    H110S     HAL2  0.0900 103
     C111     CTL2 -0.1800 104
    H111R     HAL2  0.0900 104
    H111S     HAL2  0.0900 104
     C112     CTL2 -0.1800 105
    H112R     HAL2  0.0900 105
    H112S     HAL2  0.0900 105
     C113     CTL2 -0.1800 106
    H113R     HAL2  0.0900 106
    H113S     HAL2  0.0900 106
     C114     CTL3 -0.2700 107
    H114R     HAL3  0.0900 107
    H114S     HAL3  0.0900 107
    H114T     HAL3  0.0900 107
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814 H814T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212  C213
     C213 H213R
     C213 H213S
     C213  C214
     C214 H214R
     C214 H214S
     C214  C215
     C215 H215R
     C215 H215S
     C215  C216
     C216 H216R
     C216 H216S
     C216 H216T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
      OB4    PB
       PB   OD1
       PB  OPB3
       PB  OPB4
      CD1   OD1
      CD1   HD1
      CD1   OD5
      CD1   CD2
      CD2   HD2
      CD2   OD2
      OD2  HOD2
      CD2   CD3
      CD3   HD3
      CD3   OD3
      OD3  HOD3
      CD3   CD4
      CD4   HD4
      CD4   ND4
      ND4  HND1
      ND4  HND2
      ND4  HND3
      CD4   CD5
      CD5  HD51
      CD5  HD52
      CD5   OD5
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA   OC1
       PA  OPA3
       PA  OPA4
      OA5   CA5
      CC1   OC1
      CC1   HC1
      CC1   OC6
      CC1   CC2
      CC2   HC2
      CC2   OC2
      OC2  HOC2
      CC2   CC3
      CC3   HC3
      CC3   OC3
      OC3  HOC3
      CC3   CC5
      CC5   HC5
      CC5   NC5
      NC5  HNC1
      NC5  HNC2
      NC5  HNC3
      CC5   CC6
      CC6  HC61
      CC6  HC62
      CC6   OC6
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ SELIPC ]
; Salmonella enterica lipid A type 3
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
       ND    NG3P3 -0.3000   3
     HND1     HGP2  0.3300   3
     HND2     HGP2  0.3300   3
     HND3     HGP2  0.3300   3
      CD2    CG324  0.1300   3
     HD21     HGA2  0.0900   3
     HD22     HGA2  0.0900   3
      CB4   CC3161 -0.0900   4
      HB4     HCA1  0.0900   4
      CD1    CG321 -0.0800   4
     HD11     HGA2  0.0900   4
     HD12     HGA2  0.0900   4
      OD2    OC30P -0.6000   4
       PD       PC  1.5000   4
      OD1    OC30P -0.6800   4
     OPD3    OC2DP -0.8000   4
     OPD4    OC2DP -0.8000   4
       PB       PC  1.5000   4
      OB4    OC30P -0.6200   4
     OPB3    OC2DP -0.8000   4
     OPB4    OC2DP -0.8000   4
      CB3   CC3161  0.1700   5
      OB3    OC301 -0.4900   5
      HB3     HCA1  0.0900   5
      C71       CL  0.9000   5
      O71      OBL -0.6300   5
      C72     CTL2 -0.2200   5
     H72R     HAL2  0.0900   5
     H72S     HAL2  0.0900   5
      CB2   CC3161  0.0700   6
      HB2     HCA1  0.0900   6
      NB2    NC2D1 -0.4700   6
     HNB2     HCP1  0.3100   6
      CA4   CC3161  0.1400   7
      HA4     HCA1  0.0900   7
      OA4    OC311 -0.6500   7
     HOA4     HCP1  0.4200   7
      CA5   CC3163  0.1100   8
      HA5     HCA1  0.0900   8
      OA5   OC3C61 -0.4000   8
      CA1   CC3162  0.1100   8
      HA1     HCA1  0.0900   8
       NC    NG3P3 -0.3000   9
     HNC1     HGP2  0.3300   9
     HNC2     HGP2  0.3300   9
     HNC3     HGP2  0.3300   9
      CC2    CG324  0.1300   9
     HC21     HGA2  0.0900   9
     HC22     HGA2  0.0900   9
      CC1    CG321 -0.0800  10
     HC11     HGA2  0.0900  10
     HC12     HGA2  0.0900  10
      OC2    OC30P -0.6000  10
       PC       PC  1.5000  10
      OC1    OC30P -0.6800  10
     OPC3    OC2DP -0.8000  10
     OPC5    OC2DP -0.8000  10
       PA       PC  1.5000  10
      OA1    OC30P -0.6200  10
     OPA3    OC2DP -0.8000  10
     OPA4    OC2DP -0.8000  10
      CA3   CC3161  0.1700  11
      HA3     HCA1  0.0900  11
      OA3    OC301 -0.4900  11
      C31       CL  0.9000  11
      O31      OBL -0.6300  11
      C32     CTL2 -0.2200  11
     H32R     HAL2  0.0900  11
     H32S     HAL2  0.0900  11
      CA2   CC3161  0.0700  12
      HA2     HCA1  0.0900  12
      NA2    NC2D1 -0.4700  12
     HNA2     HCP1  0.3100  12
      C73     CTL1  0.1700  13
     H73R     HAL1  0.0900  13
      O73      OSL -0.4900  13
      C81       CL  0.9000  13
      O81      OBL -0.6300  13
      C82     CTL2 -0.2200  13
     H82R     HAL2  0.0900  13
     H82S     HAL2  0.0900  13
      C83     CTL2 -0.1800  14
     H83R     HAL2  0.0900  14
     H83S     HAL2  0.0900  14
      C84     CTL2 -0.1800  15
     H84R     HAL2  0.0900  15
     H84S     HAL2  0.0900  15
      C85     CTL2 -0.1800  16
     H85R     HAL2  0.0900  16
     H85S     HAL2  0.0900  16
      C86     CTL2 -0.1800  17
     H86R     HAL2  0.0900  17
     H86S     HAL2  0.0900  17
      C87     CTL2 -0.1800  18
     H87R     HAL2  0.0900  18
     H87S     HAL2  0.0900  18
      C88     CTL2 -0.1800  19
     H88R     HAL2  0.0900  19
     H88S     HAL2  0.0900  19
      C89     CTL2 -0.1800  20
     H89R     HAL2  0.0900  20
     H89S     HAL2  0.0900  20
     C810     CTL2 -0.1800  21
    H810R     HAL2  0.0900  21
    H810S     HAL2  0.0900  21
     C811     CTL2 -0.1800  22
    H811R     HAL2  0.0900  22
    H811S     HAL2  0.0900  22
     C812     CTL2 -0.1800  23
    H812R     HAL2  0.0900  23
    H812S     HAL2  0.0900  23
     C813     CTL2 -0.1800  24
    H813R     HAL2  0.0900  24
    H813S     HAL2  0.0900  24
     C814     CTL3 -0.2700  25
    H814R     HAL3  0.0900  25
    H814S     HAL3  0.0900  25
    H814T     HAL3  0.0900  25
      C74     CTL2 -0.1800  26
     H74R     HAL2  0.0900  26
     H74S     HAL2  0.0900  26
      C75     CTL2 -0.1800  27
     H75R     HAL2  0.0900  27
     H75S     HAL2  0.0900  27
      C76     CTL2 -0.1800  28
     H76R     HAL2  0.0900  28
     H76S     HAL2  0.0900  28
      C77     CTL2 -0.1800  29
     H77R     HAL2  0.0900  29
     H77S     HAL2  0.0900  29
      C78     CTL2 -0.1800  30
     H78R     HAL2  0.0900  30
     H78S     HAL2  0.0900  30
      C79     CTL2 -0.1800  31
     H79R     HAL2  0.0900  31
     H79S     HAL2  0.0900  31
     C710     CTL2 -0.1800  32
    H710R     HAL2  0.0900  32
    H710S     HAL2  0.0900  32
     C711     CTL2 -0.1800  33
    H711R     HAL2  0.0900  33
    H711S     HAL2  0.0900  33
     C712     CTL2 -0.1800  34
    H712R     HAL2  0.0900  34
    H712S     HAL2  0.0900  34
     C713     CTL2 -0.1800  35
    H713R     HAL2  0.0900  35
    H713S     HAL2  0.0900  35
     C714     CTL3 -0.2700  36
    H714R     HAL3  0.0900  36
    H714S     HAL3  0.0900  36
    H714T     HAL3  0.0900  36
      C51    CC2O1  0.5500  37
      O51    OC2D1 -0.5500  37
      C52     CTL2 -0.1800  38
     H52R     HAL2  0.0900  38
     H52S     HAL2  0.0900  38
      C53     CTL1  0.1700  39
     H53R     HAL1  0.0900  39
      O53      OSL -0.4900  39
      C61       CL  0.9000  39
      O61      OBL -0.6300  39
      C62     CTL2 -0.2200  39
     H62R     HAL2  0.0900  39
     H62S     HAL2  0.0900  39
      C63     CTL2 -0.1800  40
     H63R     HAL2  0.0900  40
     H63S     HAL2  0.0900  40
      C64     CTL2 -0.1800  41
     H64R     HAL2  0.0900  41
     H64S     HAL2  0.0900  41
      C65     CTL2 -0.1800  42
     H65R     HAL2  0.0900  42
     H65S     HAL2  0.0900  42
      C66     CTL2 -0.1800  43
     H66R     HAL2  0.0900  43
     H66S     HAL2  0.0900  43
      C67     CTL2 -0.1800  44
     H67R     HAL2  0.0900  44
     H67S     HAL2  0.0900  44
      C68     CTL2 -0.1800  45
     H68R     HAL2  0.0900  45
     H68S     HAL2  0.0900  45
      C69     CTL2 -0.1800  46
     H69R     HAL2  0.0900  46
     H69S     HAL2  0.0900  46
     C610     CTL2 -0.1800  47
    H610R     HAL2  0.0900  47
    H610S     HAL2  0.0900  47
     C611     CTL2 -0.1800  48
    H611R     HAL2  0.0900  48
    H611S     HAL2  0.0900  48
     C612     CTL3 -0.2700  49
    H612R     HAL3  0.0900  49
    H612S     HAL3  0.0900  49
    H612T     HAL3  0.0900  49
      C54     CTL2 -0.1800  50
     H54R     HAL2  0.0900  50
     H54S     HAL2  0.0900  50
      C55     CTL2 -0.1800  51
     H55R     HAL2  0.0900  51
     H55S     HAL2  0.0900  51
      C56     CTL2 -0.1800  52
     H56R     HAL2  0.0900  52
     H56S     HAL2  0.0900  52
      C57     CTL2 -0.1800  53
     H57R     HAL2  0.0900  53
     H57S     HAL2  0.0900  53
      C58     CTL2 -0.1800  54
     H58R     HAL2  0.0900  54
     H58S     HAL2  0.0900  54
      C59     CTL2 -0.1800  55
     H59R     HAL2  0.0900  55
     H59S     HAL2  0.0900  55
     C510     CTL2 -0.1800  56
    H510R     HAL2  0.0900  56
    H510S     HAL2  0.0900  56
     C511     CTL2 -0.1800  57
    H511R     HAL2  0.0900  57
    H511S     HAL2  0.0900  57
     C512     CTL2 -0.1800  58
    H512R     HAL2  0.0900  58
    H512S     HAL2  0.0900  58
     C513     CTL2 -0.1800  59
    H513R     HAL2  0.0900  59
    H513S     HAL2  0.0900  59
     C514     CTL3 -0.2700  60
    H514R     HAL3  0.0900  60
    H514S     HAL3  0.0900  60
    H514T     HAL3  0.0900  60
      C33     CTL1  0.1400  61
     H33R     HAL1  0.0900  61
      O33      OH1 -0.6600  61
     HO33        H  0.4300  61
      C34     CTL2 -0.1800  62
     H34R     HAL2  0.0900  62
     H34S     HAL2  0.0900  62
      C35     CTL2 -0.1800  63
     H35R     HAL2  0.0900  63
     H35S     HAL2  0.0900  63
      C36     CTL2 -0.1800  64
     H36R     HAL2  0.0900  64
     H36S     HAL2  0.0900  64
      C37     CTL2 -0.1800  65
     H37R     HAL2  0.0900  65
     H37S     HAL2  0.0900  65
      C38     CTL2 -0.1800  66
     H38R     HAL2  0.0900  66
     H38S     HAL2  0.0900  66
      C39     CTL2 -0.1800  67
     H39R     HAL2  0.0900  67
     H39S     HAL2  0.0900  67
     C310     CTL2 -0.1800  68
    H310R     HAL2  0.0900  68
    H310S     HAL2  0.0900  68
     C311     CTL2 -0.1800  69
    H311R     HAL2  0.0900  69
    H311S     HAL2  0.0900  69
     C312     CTL2 -0.1800  70
    H312R     HAL2  0.0900  70
    H312S     HAL2  0.0900  70
     C313     CTL2 -0.1800  71
    H313R     HAL2  0.0900  71
    H313S     HAL2  0.0900  71
     C314     CTL3 -0.2700  72
    H314R     HAL3  0.0900  72
    H314S     HAL3  0.0900  72
    H314T     HAL3  0.0900  72
      C11    CC2O1  0.5500  73
      O11    OC2D1 -0.5500  73
      C12     CTL2 -0.1800  74
     H12R     HAL2  0.0900  74
     H12S     HAL2  0.0900  74
      C13     CTL1  0.1700  75
     H13R     HAL1  0.0900  75
      O13      OSL -0.4900  75
      C21       CL  0.8600  75
      O21      OBL -0.6300  75
      C22     CTL2 -0.1800  76
     H22S     HAL2  0.0900  76
     H22R     HAL2  0.0900  76
      C23     CTL2 -0.1800  77
     H23R     HAL2  0.0900  77
     H23S     HAL2  0.0900  77
      C24     CTL2 -0.1800  78
     H24R     HAL2  0.0900  78
     H24S     HAL2  0.0900  78
      C25     CTL2 -0.1800  79
     H25R     HAL2  0.0900  79
     H25S     HAL2  0.0900  79
      C26     CTL2 -0.1800  80
     H26R     HAL2  0.0900  80
     H26S     HAL2  0.0900  80
      C27     CTL2 -0.1800  81
     H27R     HAL2  0.0900  81
     H27S     HAL2  0.0900  81
      C28     CTL2 -0.1800  82
     H28R     HAL2  0.0900  82
     H28S     HAL2  0.0900  82
      C29     CTL2 -0.1800  83
     H29R     HAL2  0.0900  83
     H29S     HAL2  0.0900  83
     C210     CTL2 -0.1800  84
    H210R     HAL2  0.0900  84
    H210S     HAL2  0.0900  84
     C211     CTL2 -0.1800  85
    H211R     HAL2  0.0900  85
    H211S     HAL2  0.0900  85
     C212     CTL2 -0.1800  86
    H212R     HAL2  0.0900  86
    H212S     HAL2  0.0900  86
     C213     CTL2 -0.1800  87
    H213R     HAL2  0.0900  87
    H213S     HAL2  0.0900  87
     C214     CTL2 -0.1800  88
    H214R     HAL2  0.0900  88
    H214S     HAL2  0.0900  88
     C215     CTL2 -0.1800  89
    H215R     HAL2  0.0900  89
    H215S     HAL2  0.0900  89
     C216     CTL3 -0.2700  90
    H216R     HAL3  0.0900  90
    H216S     HAL3  0.0900  90
    H216T     HAL3  0.0900  90
      C14     CTL2 -0.1800  91
     H14R     HAL2  0.0900  91
     H14S     HAL2  0.0900  91
      C15     CTL2 -0.1800  92
     H15R     HAL2  0.0900  92
     H15S     HAL2  0.0900  92
      C16     CTL2 -0.1800  93
     H16R     HAL2  0.0900  93
     H16S     HAL2  0.0900  93
      C17     CTL2 -0.1800  94
     H17R     HAL2  0.0900  94
     H17S     HAL2  0.0900  94
      C18     CTL2 -0.1800  95
     H18R     HAL2  0.0900  95
     H18S     HAL2  0.0900  95
      C19     CTL2 -0.1800  96
     H19R     HAL2  0.0900  96
     H19S     HAL2  0.0900  96
     C110     CTL2 -0.1800  97
    H110R     HAL2  0.0900  97
    H110S     HAL2  0.0900  97
     C111     CTL2 -0.1800  98
    H111R     HAL2  0.0900  98
    H111S     HAL2  0.0900  98
     C112     CTL2 -0.1800  99
    H112R     HAL2  0.0900  99
    H112S     HAL2  0.0900  99
     C113     CTL2 -0.1800 100
    H113R     HAL2  0.0900 100
    H113S     HAL2  0.0900 100
     C114     CTL3 -0.2700 101
    H114R     HAL3  0.0900 101
    H114S     HAL3  0.0900 101
    H114T     HAL3  0.0900 101
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814 H814T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212  C213
     C213 H213R
     C213 H213S
     C213  C214
     C214 H214R
     C214 H214S
     C214  C215
     C215 H215R
     C215 H215S
     C215  C216
     C216 H216R
     C216 H216S
     C216 H216T
      C11   O11
      C12  H12R
      C12  H12S
      C12   C13
      C13   O13
      C13  H13R
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       ND  HND1
       ND  HND2
       ND  HND3
       ND   CD2
      CD2  HD21
      CD2  HD22
      CD2   CD1
      CD1  HD11
      CD1  HD12
      CD1   OD2
      OD2    PD
      OD1    PD
     OPD3    PD
     OPD4    PD
      OD1    PB
     OPB4    PB
       PB  OPB3
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA   OC1
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
       NC  HNC1
       NC  HNC2
       NC  HNC3
       NC   CC2
      CC2  HC21
      CC2  HC22
      CC2   CC1
      CC1  HC11
      CC1  HC12
      CC1   OC2
      OC2    PC
      OC1    PC
     OPC3    PC
     OPC5    PC
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ SFLIPA ]
; Shigella flexneri lipid A
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL2 -0.1800  20
    H812R     HAL2  0.0900  20
    H812S     HAL2  0.0900  20
     C813     CTL2 -0.1800  21
    H813R     HAL2  0.0900  21
    H813S     HAL2  0.0900  21
     C814     CTL3 -0.2700  22
    H814R     HAL3  0.0900  22
    H814S     HAL3  0.0900  22
    H814T     HAL3  0.0900  22
      C74     CTL2 -0.1800  23
     H74R     HAL2  0.0900  23
     H74S     HAL2  0.0900  23
      C75     CTL2 -0.1800  24
     H75R     HAL2  0.0900  24
     H75S     HAL2  0.0900  24
      C76     CTL2 -0.1800  25
     H76R     HAL2  0.0900  25
     H76S     HAL2  0.0900  25
      C77     CTL2 -0.1800  26
     H77R     HAL2  0.0900  26
     H77S     HAL2  0.0900  26
      C78     CTL2 -0.1800  27
     H78R     HAL2  0.0900  27
     H78S     HAL2  0.0900  27
      C79     CTL2 -0.1800  28
     H79R     HAL2  0.0900  28
     H79S     HAL2  0.0900  28
     C710     CTL2 -0.1800  29
    H710R     HAL2  0.0900  29
    H710S     HAL2  0.0900  29
     C711     CTL2 -0.1800  30
    H711R     HAL2  0.0900  30
    H711S     HAL2  0.0900  30
     C712     CTL2 -0.1800  31
    H712R     HAL2  0.0900  31
    H712S     HAL2  0.0900  31
     C713     CTL2 -0.1800  32
    H713R     HAL2  0.0900  32
    H713S     HAL2  0.0900  32
     C714     CTL3 -0.2700  33
    H714R     HAL3  0.0900  33
    H714S     HAL3  0.0900  33
    H714T     HAL3  0.0900  33
      C51    CC2O1  0.5500  34
      O51    OC2D1 -0.5500  34
      C52     CTL2 -0.1800  35
     H52R     HAL2  0.0900  35
     H52S     HAL2  0.0900  35
      C53     CTL1  0.1700  36
     H53R     HAL1  0.0900  36
      O53      OSL -0.4900  36
      C61       CL  0.9000  36
      O61      OBL -0.6300  36
      C62     CTL2 -0.2200  36
     H62R     HAL2  0.0900  36
     H62S     HAL2  0.0900  36
      C63     CTL2 -0.1800  37
     H63R     HAL2  0.0900  37
     H63S     HAL2  0.0900  37
      C64     CTL2 -0.1800  38
     H64R     HAL2  0.0900  38
     H64S     HAL2  0.0900  38
      C65     CTL2 -0.1800  39
     H65R     HAL2  0.0900  39
     H65S     HAL2  0.0900  39
      C66     CTL2 -0.1800  40
     H66R     HAL2  0.0900  40
     H66S     HAL2  0.0900  40
      C67     CTL2 -0.1800  41
     H67R     HAL2  0.0900  41
     H67S     HAL2  0.0900  41
      C68     CTL2 -0.1800  42
     H68R     HAL2  0.0900  42
     H68S     HAL2  0.0900  42
      C69     CTL2 -0.1800  43
     H69R     HAL2  0.0900  43
     H69S     HAL2  0.0900  43
     C610     CTL2 -0.1800  44
    H610R     HAL2  0.0900  44
    H610S     HAL2  0.0900  44
     C611     CTL2 -0.1800  45
    H611R     HAL2  0.0900  45
    H611S     HAL2  0.0900  45
     C612     CTL3 -0.2700  46
    H612R     HAL3  0.0900  46
    H612S     HAL3  0.0900  46
    H612T     HAL3  0.0900  46
      C54     CTL2 -0.1800  48
     H54R     HAL2  0.0900  48
     H54S     HAL2  0.0900  48
      C55     CTL2 -0.1800  49
     H55R     HAL2  0.0900  49
     H55S     HAL2  0.0900  49
      C56     CTL2 -0.1800  50
     H56R     HAL2  0.0900  50
     H56S     HAL2  0.0900  50
      C57     CTL2 -0.1800  51
     H57R     HAL2  0.0900  51
     H57S     HAL2  0.0900  51
      C58     CTL2 -0.1800  52
     H58R     HAL2  0.0900  52
     H58S     HAL2  0.0900  52
      C59     CTL2 -0.1800  53
     H59R     HAL2  0.0900  53
     H59S     HAL2  0.0900  53
     C510     CTL2 -0.1800  54
    H510R     HAL2  0.0900  54
    H510S     HAL2  0.0900  54
     C511     CTL2 -0.1800  55
    H511R     HAL2  0.0900  55
    H511S     HAL2  0.0900  55
     C512     CTL2 -0.1800  56
    H512R     HAL2  0.0900  56
    H512S     HAL2  0.0900  56
     C513     CTL2 -0.1800  57
    H513R     HAL2  0.0900  57
    H513S     HAL2  0.0900  57
     C514     CTL3 -0.2700  58
    H514R     HAL3  0.0900  58
    H514S     HAL3  0.0900  58
    H514T     HAL3  0.0900  58
      C33     CTL1  0.1400  59
     H33R     HAL1  0.0900  59
      O33      OH1 -0.6600  59
     HO33        H  0.4300  59
      C34     CTL2 -0.1800  60
     H34R     HAL2  0.0900  60
     H34S     HAL2  0.0900  60
      C35     CTL2 -0.1800  61
     H35R     HAL2  0.0900  61
     H35S     HAL2  0.0900  61
      C36     CTL2 -0.1800  62
     H36R     HAL2  0.0900  62
     H36S     HAL2  0.0900  62
      C37     CTL2 -0.1800  63
     H37R     HAL2  0.0900  63
     H37S     HAL2  0.0900  63
      C38     CTL2 -0.1800  64
     H38R     HAL2  0.0900  64
     H38S     HAL2  0.0900  64
      C39     CTL2 -0.1800  65
     H39R     HAL2  0.0900  65
     H39S     HAL2  0.0900  65
     C310     CTL2 -0.1800  66
    H310R     HAL2  0.0900  66
    H310S     HAL2  0.0900  66
     C311     CTL2 -0.1800  67
    H311R     HAL2  0.0900  67
    H311S     HAL2  0.0900  67
     C312     CTL2 -0.1800  68
    H312R     HAL2  0.0900  68
    H312S     HAL2  0.0900  68
     C313     CTL2 -0.1800  69
    H313R     HAL2  0.0900  69
    H313S     HAL2  0.0900  69
     C314     CTL3 -0.2700  70
    H314R     HAL3  0.0900  70
    H314S     HAL3  0.0900  70
    H314T     HAL3  0.0900  70
      C11    CC2O1  0.5500  71
      O11    OC2D1 -0.5500  71
      C12     CTL2 -0.1800  72
     H12R     HAL2  0.0900  72
     H12S     HAL2  0.0900  72
      C13     CTL1  0.1400  73
     H13R     HAL1  0.0900  73
      O13      OH1 -0.6600  73
     HO13        H  0.4300  73
      C14     CTL2 -0.1800  74
     H14R     HAL2  0.0900  74
     H14S     HAL2  0.0900  74
      C15     CTL2 -0.1800  75
     H15R     HAL2  0.0900  75
     H15S     HAL2  0.0900  75
      C16     CTL2 -0.1800  76
     H16R     HAL2  0.0900  76
     H16S     HAL2  0.0900  76
      C17     CTL2 -0.1800  77
     H17R     HAL2  0.0900  77
     H17S     HAL2  0.0900  77
      C18     CTL2 -0.1800  78
     H18R     HAL2  0.0900  78
     H18S     HAL2  0.0900  78
      C19     CTL2 -0.1800  79
     H19R     HAL2  0.0900  79
     H19S     HAL2  0.0900  79
     C110     CTL2 -0.1800  80
    H110R     HAL2  0.0900  80
    H110S     HAL2  0.0900  80
     C111     CTL2 -0.1800  81
    H111R     HAL2  0.0900  81
    H111S     HAL2  0.0900  81
     C112     CTL2 -0.1800  82
    H112R     HAL2  0.0900  82
    H112S     HAL2  0.0900  82
     C113     CTL2 -0.1800  83
    H113R     HAL2  0.0900  83
    H113S     HAL2  0.0900  83
     C114     CTL3 -0.2700  84
    H114R     HAL3  0.0900  84
    H114S     HAL3  0.0900  84
    H114T     HAL3  0.0900  84
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812  C813
     C813 H813R
     C813 H813S
     C813  C814
     C814 H814R
     C814 H814S
     C814 H814T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612 H612T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ VCLIPA ]
; Vibrio cholerae lipid A type 1
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL3 -0.2700  20
    H812R     HAL3  0.0900  20
    H812S     HAL3  0.0900  20
    H812T     HAL3  0.0900  20
      C74     CTL2 -0.1800  21
     H74R     HAL2  0.0900  21
     H74S     HAL2  0.0900  21
      C75     CTL2 -0.1800  22
     H75R     HAL2  0.0900  22
     H75S     HAL2  0.0900  22
      C76     CTL2 -0.1800  23
     H76R     HAL2  0.0900  23
     H76S     HAL2  0.0900  23
      C77     CTL2 -0.1800  24
     H77R     HAL2  0.0900  24
     H77S     HAL2  0.0900  24
      C78     CTL2 -0.1800  25
     H78R     HAL2  0.0900  25
     H78S     HAL2  0.0900  25
      C79     CTL2 -0.1800  26
     H79R     HAL2  0.0900  26
     H79S     HAL2  0.0900  26
     C710     CTL2 -0.1800  27
    H710R     HAL2  0.0900  27
    H710S     HAL2  0.0900  27
     C711     CTL2 -0.1800  28
    H711R     HAL2  0.0900  28
    H711S     HAL2  0.0900  28
     C712     CTL3 -0.2700  29
    H712R     HAL3  0.0900  29
    H712S     HAL3  0.0900  29
    H712T     HAL3  0.0900  29
      C51    CC2O1  0.5500  30
      O51    OC2D1 -0.5500  30
      C52     CTL2 -0.1800  31
     H52R     HAL2  0.0900  31
     H52S     HAL2  0.0900  31
      C53     CTL1  0.1700  32
     H53R     HAL1  0.0900  32
      O53      OSL -0.4900  32
      C61       CL  0.9000  32
      O61      OBL -0.6300  32
      C62     CTL2 -0.2200  32
     H62R     HAL2  0.0900  32
     H62S     HAL2  0.0900  32
      C63     CTL2 -0.1800  33
     H63R     HAL2  0.0900  33
     H63S     HAL2  0.0900  33
      C64     CTL2 -0.1800  34
     H64R     HAL2  0.0900  34
     H64S     HAL2  0.0900  34
      C65     CTL2 -0.1800  35
     H65R     HAL2  0.0900  35
     H65S     HAL2  0.0900  35
      C66     CTL2 -0.1800  36
     H66R     HAL2  0.0900  36
     H66S     HAL2  0.0900  36
      C67     CTL2 -0.1800  37
     H67R     HAL2  0.0900  37
     H67S     HAL2  0.0900  37
      C68     CTL2 -0.1800  38
     H68R     HAL2  0.0900  38
     H68S     HAL2  0.0900  38
      C69     CTL2 -0.1800  39
     H69R     HAL2  0.0900  39
     H69S     HAL2  0.0900  39
     C610     CTL2 -0.1800  40
    H610R     HAL2  0.0900  40
    H610S     HAL2  0.0900  40
     C611     CTL2 -0.1800  41
    H611R     HAL2  0.0900  41
    H611S     HAL2  0.0900  41
     C612     CTL2 -0.1800  42
    H612R     HAL2  0.0900  42
    H612S     HAL2  0.0900  42
     C613     CTL2 -0.1800  43
    H613R     HAL2  0.0900  43
    H613S     HAL2  0.0900  43
     C614     CTL3 -0.2700  44
    H614R     HAL3  0.0900  44
    H614S     HAL3  0.0900  44
    H614T     HAL3  0.0900  44
      C54     CTL2 -0.1800  46
     H54R     HAL2  0.0900  46
     H54S     HAL2  0.0900  46
      C55     CTL2 -0.1800  47
     H55R     HAL2  0.0900  47
     H55S     HAL2  0.0900  47
      C56     CTL2 -0.1800  48
     H56R     HAL2  0.0900  48
     H56S     HAL2  0.0900  48
      C57     CTL2 -0.1800  49
     H57R     HAL2  0.0900  49
     H57S     HAL2  0.0900  49
      C58     CTL2 -0.1800  50
     H58R     HAL2  0.0900  50
     H58S     HAL2  0.0900  50
      C59     CTL2 -0.1800  51
     H59R     HAL2  0.0900  51
     H59S     HAL2  0.0900  51
     C510     CTL2 -0.1800  52
    H510R     HAL2  0.0900  52
    H510S     HAL2  0.0900  52
     C511     CTL2 -0.1800  53
    H511R     HAL2  0.0900  53
    H511S     HAL2  0.0900  53
     C512     CTL2 -0.1800  54
    H512R     HAL2  0.0900  54
    H512S     HAL2  0.0900  54
     C513     CTL2 -0.1800  55
    H513R     HAL2  0.0900  55
    H513S     HAL2  0.0900  55
     C514     CTL3 -0.2700  56
    H514R     HAL3  0.0900  56
    H514S     HAL3  0.0900  56
    H514T     HAL3  0.0900  56
      C33     CTL1  0.1400  57
     H33R     HAL1  0.0900  57
      O33      OH1 -0.6600  57
     HO33        H  0.4300  57
      C34     CTL2 -0.1800  58
     H34R     HAL2  0.0900  58
     H34S     HAL2  0.0900  58
      C35     CTL2 -0.1800  59
     H35R     HAL2  0.0900  59
     H35S     HAL2  0.0900  59
      C36     CTL2 -0.1800  60
     H36R     HAL2  0.0900  60
     H36S     HAL2  0.0900  60
      C37     CTL2 -0.1800  61
     H37R     HAL2  0.0900  61
     H37S     HAL2  0.0900  61
      C38     CTL2 -0.1800  62
     H38R     HAL2  0.0900  62
     H38S     HAL2  0.0900  62
      C39     CTL2 -0.1800  63
     H39R     HAL2  0.0900  63
     H39S     HAL2  0.0900  63
     C310     CTL2 -0.1800  64
    H310R     HAL2  0.0900  64
    H310S     HAL2  0.0900  64
     C311     CTL2 -0.1800  65
    H311R     HAL2  0.0900  65
    H311S     HAL2  0.0900  65
     C312     CTL3 -0.2700  66
    H312R     HAL3  0.0900  66
    H312S     HAL3  0.0900  66
    H312T     HAL3  0.0900  66
      C11    CC2O1  0.5500  67
      O11    OC2D1 -0.5500  67
      C12     CTL2 -0.1800  68
     H12R     HAL2  0.0900  68
     H12S     HAL2  0.0900  68
      C13     CTL1  0.1400  69
     H13R     HAL1  0.0900  69
      O13      OH1 -0.6600  69
     HO13        H  0.4300  69
      C14     CTL2 -0.1800  70
     H14R     HAL2  0.0900  70
     H14S     HAL2  0.0900  70
      C15     CTL2 -0.1800  71
     H15R     HAL2  0.0900  71
     H15S     HAL2  0.0900  71
      C16     CTL2 -0.1800  72
     H16R     HAL2  0.0900  72
     H16S     HAL2  0.0900  72
      C17     CTL2 -0.1800  73
     H17R     HAL2  0.0900  73
     H17S     HAL2  0.0900  73
      C18     CTL2 -0.1800  74
     H18R     HAL2  0.0900  74
     H18S     HAL2  0.0900  74
      C19     CTL2 -0.1800  75
     H19R     HAL2  0.0900  75
     H19S     HAL2  0.0900  75
     C110     CTL2 -0.1800  76
    H110R     HAL2  0.0900  76
    H110S     HAL2  0.0900  76
     C111     CTL2 -0.1800  77
    H111R     HAL2  0.0900  77
    H111S     HAL2  0.0900  77
     C112     CTL2 -0.1800  78
    H112R     HAL2  0.0900  78
    H112S     HAL2  0.0900  78
     C113     CTL2 -0.1800  79
    H113R     HAL2  0.0900  79
    H113S     HAL2  0.0900  79
     C114     CTL3 -0.2700  80
    H114R     HAL3  0.0900  80
    H114S     HAL3  0.0900  80
    H114T     HAL3  0.0900  80
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812 H812T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ VCLIPB ]
; Vibrio cholerae lipid A type 2
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL1  0.1300  11
     H83R     HAL1  0.0900  11
      O83      OSL -0.4900  11
      CC1       CL  0.9000  11
      OC1      OBL -0.6300  11
      CC2      CT2  0.1300  12
     HC11      HB2  0.0900  12
     HC12      HB2  0.0900  12
       NC      NH3 -0.3000  12
     HNC1       HC  0.3300  12
     HNC2       HC  0.3300  12
     HNC3       HC  0.3300  12
      C84     CTL2 -0.1800  13
     H84R     HAL2  0.0900  13
     H84S     HAL2  0.0900  13
      C85     CTL2 -0.1800  14
     H85R     HAL2  0.0900  14
     H85S     HAL2  0.0900  14
      C86     CTL2 -0.1800  15
     H86R     HAL2  0.0900  15
     H86S     HAL2  0.0900  15
      C87     CTL2 -0.1800  16
     H87R     HAL2  0.0900  16
     H87S     HAL2  0.0900  16
      C88     CTL2 -0.1800  17
     H88R     HAL2  0.0900  17
     H88S     HAL2  0.0900  17
      C89     CTL2 -0.1800  18
     H89R     HAL2  0.0900  18
     H89S     HAL2  0.0900  18
     C810     CTL2 -0.1800  19
    H810R     HAL2  0.0900  19
    H810S     HAL2  0.0900  19
     C811     CTL2 -0.1800  20
    H811R     HAL2  0.0900  20
    H811S     HAL2  0.0900  20
     C812     CTL3 -0.2700  21
    H812R     HAL3  0.0900  21
    H812S     HAL3  0.0900  21
    H812T     HAL3  0.0900  21
      C74     CTL2 -0.1800  22
     H74R     HAL2  0.0900  22
     H74S     HAL2  0.0900  22
      C75     CTL2 -0.1800  23
     H75R     HAL2  0.0900  23
     H75S     HAL2  0.0900  23
      C76     CTL2 -0.1800  24
     H76R     HAL2  0.0900  24
     H76S     HAL2  0.0900  24
      C77     CTL2 -0.1800  25
     H77R     HAL2  0.0900  25
     H77S     HAL2  0.0900  25
      C78     CTL2 -0.1800  26
     H78R     HAL2  0.0900  26
     H78S     HAL2  0.0900  26
      C79     CTL2 -0.1800  27
     H79R     HAL2  0.0900  27
     H79S     HAL2  0.0900  27
     C710     CTL2 -0.1800  28
    H710R     HAL2  0.0900  28
    H710S     HAL2  0.0900  28
     C711     CTL2 -0.1800  29
    H711R     HAL2  0.0900  29
    H711S     HAL2  0.0900  29
     C712     CTL3 -0.2700  30
    H712R     HAL3  0.0900  30
    H712S     HAL3  0.0900  30
    H712T     HAL3  0.0900  30
      C51    CC2O1  0.5500  31
      O51    OC2D1 -0.5500  31
      C52     CTL2 -0.1800  32
     H52R     HAL2  0.0900  32
     H52S     HAL2  0.0900  32
      C53     CTL1  0.1700  33
     H53R     HAL1  0.0900  33
      O53      OSL -0.4900  33
      C61       CL  0.9000  33
      O61      OBL -0.6300  33
      C62     CTL2 -0.2200  33
     H62R     HAL2  0.0900  33
     H62S     HAL2  0.0900  33
      C63     CTL2 -0.1800  34
     H63R     HAL2  0.0900  34
     H63S     HAL2  0.0900  34
      C64     CTL2 -0.1800  35
     H64R     HAL2  0.0900  35
     H64S     HAL2  0.0900  35
      C65     CTL2 -0.1800  36
     H65R     HAL2  0.0900  36
     H65S     HAL2  0.0900  36
      C66     CTL2 -0.1800  37
     H66R     HAL2  0.0900  37
     H66S     HAL2  0.0900  37
      C67     CTL2 -0.1800  38
     H67R     HAL2  0.0900  38
     H67S     HAL2  0.0900  38
      C68     CTL2 -0.1800  39
     H68R     HAL2  0.0900  39
     H68S     HAL2  0.0900  39
      C69     CTL2 -0.1800  40
     H69R     HAL2  0.0900  40
     H69S     HAL2  0.0900  40
     C610     CTL2 -0.1800  41
    H610R     HAL2  0.0900  41
    H610S     HAL2  0.0900  41
     C611     CTL2 -0.1800  42
    H611R     HAL2  0.0900  42
    H611S     HAL2  0.0900  42
     C612     CTL2 -0.1800  43
    H612R     HAL2  0.0900  43
    H612S     HAL2  0.0900  43
     C613     CTL2 -0.1800  44
    H613R     HAL2  0.0900  44
    H613S     HAL2  0.0900  44
     C614     CTL3 -0.2700  45
    H614R     HAL3  0.0900  45
    H614S     HAL3  0.0900  45
    H614T     HAL3  0.0900  45
      C54     CTL2 -0.1800  47
     H54R     HAL2  0.0900  47
     H54S     HAL2  0.0900  47
      C55     CTL2 -0.1800  48
     H55R     HAL2  0.0900  48
     H55S     HAL2  0.0900  48
      C56     CTL2 -0.1800  49
     H56R     HAL2  0.0900  49
     H56S     HAL2  0.0900  49
      C57     CTL2 -0.1800  50
     H57R     HAL2  0.0900  50
     H57S     HAL2  0.0900  50
      C58     CTL2 -0.1800  51
     H58R     HAL2  0.0900  51
     H58S     HAL2  0.0900  51
      C59     CTL2 -0.1800  52
     H59R     HAL2  0.0900  52
     H59S     HAL2  0.0900  52
     C510     CTL2 -0.1800  53
    H510R     HAL2  0.0900  53
    H510S     HAL2  0.0900  53
     C511     CTL2 -0.1800  54
    H511R     HAL2  0.0900  54
    H511S     HAL2  0.0900  54
     C512     CTL2 -0.1800  55
    H512R     HAL2  0.0900  55
    H512S     HAL2  0.0900  55
     C513     CTL2 -0.1800  56
    H513R     HAL2  0.0900  56
    H513S     HAL2  0.0900  56
     C514     CTL3 -0.2700  57
    H514R     HAL3  0.0900  57
    H514S     HAL3  0.0900  57
    H514T     HAL3  0.0900  57
      C33     CTL1  0.1400  58
     H33R     HAL1  0.0900  58
      O33      OH1 -0.6600  58
     HO33        H  0.4300  58
      C34     CTL2 -0.1800  59
     H34R     HAL2  0.0900  59
     H34S     HAL2  0.0900  59
      C35     CTL2 -0.1800  60
     H35R     HAL2  0.0900  60
     H35S     HAL2  0.0900  60
      C36     CTL2 -0.1800  61
     H36R     HAL2  0.0900  61
     H36S     HAL2  0.0900  61
      C37     CTL2 -0.1800  62
     H37R     HAL2  0.0900  62
     H37S     HAL2  0.0900  62
      C38     CTL2 -0.1800  63
     H38R     HAL2  0.0900  63
     H38S     HAL2  0.0900  63
      C39     CTL2 -0.1800  64
     H39R     HAL2  0.0900  64
     H39S     HAL2  0.0900  64
     C310     CTL2 -0.1800  65
    H310R     HAL2  0.0900  65
    H310S     HAL2  0.0900  65
     C311     CTL2 -0.1800  66
    H311R     HAL2  0.0900  66
    H311S     HAL2  0.0900  66
     C312     CTL3 -0.2700  67
    H312R     HAL3  0.0900  67
    H312S     HAL3  0.0900  67
    H312T     HAL3  0.0900  67
      C11    CC2O1  0.5500  68
      O11    OC2D1 -0.5500  68
      C12     CTL2 -0.1800  69
     H12R     HAL2  0.0900  69
     H12S     HAL2  0.0900  69
      C13     CTL1  0.1400  70
     H13R     HAL1  0.0900  70
      O13      OH1 -0.6600  70
     HO13        H  0.4300  70
      C14     CTL2 -0.1800  71
     H14R     HAL2  0.0900  71
     H14S     HAL2  0.0900  71
      C15     CTL2 -0.1800  72
     H15R     HAL2  0.0900  72
     H15S     HAL2  0.0900  72
      C16     CTL2 -0.1800  73
     H16R     HAL2  0.0900  73
     H16S     HAL2  0.0900  73
      C17     CTL2 -0.1800  74
     H17R     HAL2  0.0900  74
     H17S     HAL2  0.0900  74
      C18     CTL2 -0.1800  75
     H18R     HAL2  0.0900  75
     H18S     HAL2  0.0900  75
      C19     CTL2 -0.1800  76
     H19R     HAL2  0.0900  76
     H19S     HAL2  0.0900  76
     C110     CTL2 -0.1800  77
    H110R     HAL2  0.0900  77
    H110S     HAL2  0.0900  77
     C111     CTL2 -0.1800  78
    H111R     HAL2  0.0900  78
    H111S     HAL2  0.0900  78
     C112     CTL2 -0.1800  79
    H112R     HAL2  0.0900  79
    H112S     HAL2  0.0900  79
     C113     CTL2 -0.1800  80
    H113R     HAL2  0.0900  80
    H113S     HAL2  0.0900  80
     C114     CTL3 -0.2700  81
    H114R     HAL3  0.0900  81
    H114S     HAL3  0.0900  81
    H114T     HAL3  0.0900  81
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83   O83
      O83   CC1
      CC1   CC2
      CC2  HC11
      CC2  HC12
      CC2    NC
       NC  HNC1
       NC  HNC2
       NC  HNC3
      C83   C84
      C84  H84R
      CC1   OC1
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812 H812T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ VCLIPC ]
; Vibrio cholerae lipid A type 3
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL1  0.1300  11
     H83R     HAL1  0.0900  11
      O83      OSL -0.4900  11
      CC1       CL  0.9000  11
      OC1      OBL -0.6300  11
      CC2      CT2 -0.0200  12
     HC11      HB2  0.0900  12
     HC12      HB2  0.0900  12
       NC      NH1 -0.4700  12
      HNC        H  0.3100  12
      CD1       CL  0.5100  13
      OD1      OBL -0.5100  13
      CD2      CT2  0.1300  14
     HD11      HB2  0.0900  14
     HD12      HB2  0.0900  14
       ND      NH3 -0.3000  14
     HND1       HC  0.3300  14
     HND2       HC  0.3300  14
     HND3       HC  0.3300  14
      C84     CTL2 -0.1800  15
     H84R     HAL2  0.0900  15
     H84S     HAL2  0.0900  15
      C85     CTL2 -0.1800  16
     H85R     HAL2  0.0900  16
     H85S     HAL2  0.0900  16
      C86     CTL2 -0.1800  17
     H86R     HAL2  0.0900  17
     H86S     HAL2  0.0900  17
      C87     CTL2 -0.1800  18
     H87R     HAL2  0.0900  18
     H87S     HAL2  0.0900  18
      C88     CTL2 -0.1800  19
     H88R     HAL2  0.0900  19
     H88S     HAL2  0.0900  19
      C89     CTL2 -0.1800  20
     H89R     HAL2  0.0900  20
     H89S     HAL2  0.0900  20
     C810     CTL2 -0.1800  21
    H810R     HAL2  0.0900  21
    H810S     HAL2  0.0900  21
     C811     CTL2 -0.1800  22
    H811R     HAL2  0.0900  22
    H811S     HAL2  0.0900  22
     C812     CTL3 -0.2700  23
    H812R     HAL3  0.0900  23
    H812S     HAL3  0.0900  23
    H812T     HAL3  0.0900  23
      C74     CTL2 -0.1800  24
     H74R     HAL2  0.0900  24
     H74S     HAL2  0.0900  24
      C75     CTL2 -0.1800  25
     H75R     HAL2  0.0900  25
     H75S     HAL2  0.0900  25
      C76     CTL2 -0.1800  26
     H76R     HAL2  0.0900  26
     H76S     HAL2  0.0900  26
      C77     CTL2 -0.1800  27
     H77R     HAL2  0.0900  27
     H77S     HAL2  0.0900  27
      C78     CTL2 -0.1800  28
     H78R     HAL2  0.0900  28
     H78S     HAL2  0.0900  28
      C79     CTL2 -0.1800  29
     H79R     HAL2  0.0900  29
     H79S     HAL2  0.0900  29
     C710     CTL2 -0.1800  30
    H710R     HAL2  0.0900  30
    H710S     HAL2  0.0900  30
     C711     CTL2 -0.1800  31
    H711R     HAL2  0.0900  31
    H711S     HAL2  0.0900  31
     C712     CTL3 -0.2700  32
    H712R     HAL3  0.0900  32
    H712S     HAL3  0.0900  32
    H712T     HAL3  0.0900  32
      C51    CC2O1  0.5500  33
      O51    OC2D1 -0.5500  33
      C52     CTL2 -0.1800  34
     H52R     HAL2  0.0900  34
     H52S     HAL2  0.0900  34
      C53     CTL1  0.1700  35
     H53R     HAL1  0.0900  35
      O53      OSL -0.4900  35
      C61       CL  0.9000  35
      O61      OBL -0.6300  35
      C62     CTL2 -0.2200  35
     H62R     HAL2  0.0900  35
     H62S     HAL2  0.0900  35
      C63     CTL2 -0.1800  36
     H63R     HAL2  0.0900  36
     H63S     HAL2  0.0900  36
      C64     CTL2 -0.1800  37
     H64R     HAL2  0.0900  37
     H64S     HAL2  0.0900  37
      C65     CTL2 -0.1800  38
     H65R     HAL2  0.0900  38
     H65S     HAL2  0.0900  38
      C66     CTL2 -0.1800  39
     H66R     HAL2  0.0900  39
     H66S     HAL2  0.0900  39
      C67     CTL2 -0.1800  40
     H67R     HAL2  0.0900  40
     H67S     HAL2  0.0900  40
      C68     CTL2 -0.1800  41
     H68R     HAL2  0.0900  41
     H68S     HAL2  0.0900  41
      C69     CTL2 -0.1800  42
     H69R     HAL2  0.0900  42
     H69S     HAL2  0.0900  42
     C610     CTL2 -0.1800  43
    H610R     HAL2  0.0900  43
    H610S     HAL2  0.0900  43
     C611     CTL2 -0.1800  44
    H611R     HAL2  0.0900  44
    H611S     HAL2  0.0900  44
     C612     CTL2 -0.1800  45
    H612R     HAL2  0.0900  45
    H612S     HAL2  0.0900  45
     C613     CTL2 -0.1800  46
    H613R     HAL2  0.0900  46
    H613S     HAL2  0.0900  46
     C614     CTL3 -0.2700  47
    H614R     HAL3  0.0900  47
    H614S     HAL3  0.0900  47
    H614T     HAL3  0.0900  47
      C54     CTL2 -0.1800  49
     H54R     HAL2  0.0900  49
     H54S     HAL2  0.0900  49
      C55     CTL2 -0.1800  50
     H55R     HAL2  0.0900  50
     H55S     HAL2  0.0900  50
      C56     CTL2 -0.1800  51
     H56R     HAL2  0.0900  51
     H56S     HAL2  0.0900  51
      C57     CTL2 -0.1800  52
     H57R     HAL2  0.0900  52
     H57S     HAL2  0.0900  52
      C58     CTL2 -0.1800  53
     H58R     HAL2  0.0900  53
     H58S     HAL2  0.0900  53
      C59     CTL2 -0.1800  54
     H59R     HAL2  0.0900  54
     H59S     HAL2  0.0900  54
     C510     CTL2 -0.1800  55
    H510R     HAL2  0.0900  55
    H510S     HAL2  0.0900  55
     C511     CTL2 -0.1800  56
    H511R     HAL2  0.0900  56
    H511S     HAL2  0.0900  56
     C512     CTL2 -0.1800  57
    H512R     HAL2  0.0900  57
    H512S     HAL2  0.0900  57
     C513     CTL2 -0.1800  58
    H513R     HAL2  0.0900  58
    H513S     HAL2  0.0900  58
     C514     CTL3 -0.2700  59
    H514R     HAL3  0.0900  59
    H514S     HAL3  0.0900  59
    H514T     HAL3  0.0900  59
      C33     CTL1  0.1400  60
     H33R     HAL1  0.0900  60
      O33      OH1 -0.6600  60
     HO33        H  0.4300  60
      C34     CTL2 -0.1800  61
     H34R     HAL2  0.0900  61
     H34S     HAL2  0.0900  61
      C35     CTL2 -0.1800  62
     H35R     HAL2  0.0900  62
     H35S     HAL2  0.0900  62
      C36     CTL2 -0.1800  63
     H36R     HAL2  0.0900  63
     H36S     HAL2  0.0900  63
      C37     CTL2 -0.1800  64
     H37R     HAL2  0.0900  64
     H37S     HAL2  0.0900  64
      C38     CTL2 -0.1800  65
     H38R     HAL2  0.0900  65
     H38S     HAL2  0.0900  65
      C39     CTL2 -0.1800  66
     H39R     HAL2  0.0900  66
     H39S     HAL2  0.0900  66
     C310     CTL2 -0.1800  67
    H310R     HAL2  0.0900  67
    H310S     HAL2  0.0900  67
     C311     CTL2 -0.1800  68
    H311R     HAL2  0.0900  68
    H311S     HAL2  0.0900  68
     C312     CTL3 -0.2700  69
    H312R     HAL3  0.0900  69
    H312S     HAL3  0.0900  69
    H312T     HAL3  0.0900  69
      C11    CC2O1  0.5500  70
      O11    OC2D1 -0.5500  70
      C12     CTL2 -0.1800  71
     H12R     HAL2  0.0900  71
     H12S     HAL2  0.0900  71
      C13     CTL1  0.1400  72
     H13R     HAL1  0.0900  72
      O13      OH1 -0.6600  72
     HO13        H  0.4300  72
      C14     CTL2 -0.1800  73
     H14R     HAL2  0.0900  73
     H14S     HAL2  0.0900  73
      C15     CTL2 -0.1800  74
     H15R     HAL2  0.0900  74
     H15S     HAL2  0.0900  74
      C16     CTL2 -0.1800  75
     H16R     HAL2  0.0900  75
     H16S     HAL2  0.0900  75
      C17     CTL2 -0.1800  76
     H17R     HAL2  0.0900  76
     H17S     HAL2  0.0900  76
      C18     CTL2 -0.1800  77
     H18R     HAL2  0.0900  77
     H18S     HAL2  0.0900  77
      C19     CTL2 -0.1800  78
     H19R     HAL2  0.0900  78
     H19S     HAL2  0.0900  78
     C110     CTL2 -0.1800  79
    H110R     HAL2  0.0900  79
    H110S     HAL2  0.0900  79
     C111     CTL2 -0.1800  80
    H111R     HAL2  0.0900  80
    H111S     HAL2  0.0900  80
     C112     CTL2 -0.1800  81
    H112R     HAL2  0.0900  81
    H112S     HAL2  0.0900  81
     C113     CTL2 -0.1800  82
    H113R     HAL2  0.0900  82
    H113S     HAL2  0.0900  82
     C114     CTL3 -0.2700  83
    H114R     HAL3  0.0900  83
    H114S     HAL3  0.0900  83
    H114T     HAL3  0.0900  83
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83   O83
      O83   CC1
      CC1   CC2
      CC2  HC11
      CC2  HC12
      CC2    NC
       NC   HNC
       NC   CD1
      CD1   CD2
      CD2  HD11
      CD2  HD12
      CD2    ND
       ND  HND1
       ND  HND2
       ND  HND3
      C83   C84
      C84  H84R
      CC1   OC1
      CD1   OD1
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812 H812T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ VCLIPD ]
; Vibrio cholerae lipid A type 4
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
       NC    NG3P3 -0.3000   8
     HNC1     HGP2  0.3300   8
     HNC2     HGP2  0.3300   8
     HNC3     HGP2  0.3300   8
      CC2    CG324  0.1300   8
     HC21     HGA2  0.0900   8
     HC22     HGA2  0.0900   8
      CC1    CG321 -0.0800   9
     HC11     HGA2  0.0900   9
     HC12     HGA2  0.0900   9
      OC2    OC30P -0.6000   9
       PC       PC  1.5000   9
      OC1    OC30P -0.6800   9
     OPC3    OC2DP -0.8000   9
     OPC4    OC2DP -0.8000   9
       PA       PC  1.5000   9
      OA1    OC30P -0.6200   9
     OPA3    OC2DP -0.8000   9
     OPA4    OC2DP -0.8000   9
      CA3   CC3161  0.1700  10
      HA3     HCA1  0.0900  10
      OA3    OC301 -0.4900  10
      C31       CL  0.9000  10
      O31      OBL -0.6300  10
      C32     CTL2 -0.2200  10
     H32R     HAL2  0.0900  10
     H32S     HAL2  0.0900  10
      CA2   CC3161  0.0700  11
      HA2     HCA1  0.0900  11
      NA2    NC2D1 -0.4700  11
     HNA2     HCP1  0.3100  11
      C73     CTL1  0.1400  12
     H73R     HAL1  0.0900  12
      O73      OH1 -0.6600  12
     HO73        H  0.4300  12
      C74     CTL2 -0.1800  13
     H74R     HAL2  0.0900  13
     H74S     HAL2  0.0900  13
      C75     CTL2 -0.1800  14
     H75R     HAL2  0.0900  14
     H75S     HAL2  0.0900  14
      C76     CTL2 -0.1800  15
     H76R     HAL2  0.0900  15
     H76S     HAL2  0.0900  15
      C77     CTL2 -0.1800  16
     H77R     HAL2  0.0900  16
     H77S     HAL2  0.0900  16
      C78     CTL2 -0.1800  17
     H78R     HAL2  0.0900  17
     H78S     HAL2  0.0900  17
      C79     CTL2 -0.1800  18
     H79R     HAL2  0.0900  18
     H79S     HAL2  0.0900  18
     C710     CTL2 -0.1800  19
    H710R     HAL2  0.0900  19
    H710S     HAL2  0.0900  19
     C711     CTL2 -0.1800  20
    H711R     HAL2  0.0900  20
    H711S     HAL2  0.0900  20
     C712     CTL3 -0.2700  21
    H712R     HAL3  0.0900  21
    H712S     HAL3  0.0900  21
    H712T     HAL3  0.0900  21
      C51    CC2O1  0.5500  22
      O51    OC2D1 -0.5500  22
      C52     CTL2 -0.1800  23
     H52R     HAL2  0.0900  23
     H52S     HAL2  0.0900  23
      C53     CTL1  0.1700  24
     H53R     HAL1  0.0900  24
      O53      OSL -0.4900  24
      C61       CL  0.9000  24
      O61      OBL -0.6300  24
      C62     CTL2 -0.2200  24
     H62R     HAL2  0.0900  24
     H62S     HAL2  0.0900  24
      C63     CTL2 -0.1800  25
     H63R     HAL2  0.0900  25
     H63S     HAL2  0.0900  25
      C64     CTL2 -0.1800  26
     H64R     HAL2  0.0900  26
     H64S     HAL2  0.0900  26
      C65     CTL2 -0.1800  27
     H65R     HAL2  0.0900  27
     H65S     HAL2  0.0900  27
      C66     CTL2 -0.1800  28
     H66R     HAL2  0.0900  28
     H66S     HAL2  0.0900  28
      C67     CTL2 -0.1800  29
     H67R     HAL2  0.0900  29
     H67S     HAL2  0.0900  29
      C68     CTL2 -0.1800  30
     H68R     HAL2  0.0900  30
     H68S     HAL2  0.0900  30
      C69     CTL2 -0.1800  31
     H69R     HAL2  0.0900  31
     H69S     HAL2  0.0900  31
     C610     CTL2 -0.1800  32
    H610R     HAL2  0.0900  32
    H610S     HAL2  0.0900  32
     C611     CTL2 -0.1800  33
    H611R     HAL2  0.0900  33
    H611S     HAL2  0.0900  33
     C612     CTL2 -0.1800  34
    H612R     HAL2  0.0900  34
    H612S     HAL2  0.0900  34
     C613     CTL2 -0.1800  35
    H613R     HAL2  0.0900  35
    H613S     HAL2  0.0900  35
     C614     CTL3 -0.2700  36
    H614R     HAL3  0.0900  36
    H614S     HAL3  0.0900  36
    H614T     HAL3  0.0900  36
      C54     CTL2 -0.1800  38
     H54R     HAL2  0.0900  38
     H54S     HAL2  0.0900  38
      C55     CTL2 -0.1800  39
     H55R     HAL2  0.0900  39
     H55S     HAL2  0.0900  39
      C56     CTL2 -0.1800  40
     H56R     HAL2  0.0900  40
     H56S     HAL2  0.0900  40
      C57     CTL2 -0.1800  41
     H57R     HAL2  0.0900  41
     H57S     HAL2  0.0900  41
      C58     CTL2 -0.1800  42
     H58R     HAL2  0.0900  42
     H58S     HAL2  0.0900  42
      C59     CTL2 -0.1800  43
     H59R     HAL2  0.0900  43
     H59S     HAL2  0.0900  43
     C510     CTL2 -0.1800  44
    H510R     HAL2  0.0900  44
    H510S     HAL2  0.0900  44
     C511     CTL2 -0.1800  45
    H511R     HAL2  0.0900  45
    H511S     HAL2  0.0900  45
     C512     CTL2 -0.1800  46
    H512R     HAL2  0.0900  46
    H512S     HAL2  0.0900  46
     C513     CTL2 -0.1800  47
    H513R     HAL2  0.0900  47
    H513S     HAL2  0.0900  47
     C514     CTL3 -0.2700  48
    H514R     HAL3  0.0900  48
    H514S     HAL3  0.0900  48
    H514T     HAL3  0.0900  48
      C33     CTL1  0.1400  49
     H33R     HAL1  0.0900  49
      O33      OH1 -0.6600  49
     HO33        H  0.4300  49
      C34     CTL2 -0.1800  50
     H34R     HAL2  0.0900  50
     H34S     HAL2  0.0900  50
      C35     CTL2 -0.1800  51
     H35R     HAL2  0.0900  51
     H35S     HAL2  0.0900  51
      C36     CTL2 -0.1800  52
     H36R     HAL2  0.0900  52
     H36S     HAL2  0.0900  52
      C37     CTL2 -0.1800  53
     H37R     HAL2  0.0900  53
     H37S     HAL2  0.0900  53
      C38     CTL2 -0.1800  54
     H38R     HAL2  0.0900  54
     H38S     HAL2  0.0900  54
      C39     CTL2 -0.1800  55
     H39R     HAL2  0.0900  55
     H39S     HAL2  0.0900  55
     C310     CTL2 -0.1800  56
    H310R     HAL2  0.0900  56
    H310S     HAL2  0.0900  56
     C311     CTL2 -0.1800  57
    H311R     HAL2  0.0900  57
    H311S     HAL2  0.0900  57
     C312     CTL3 -0.2700  58
    H312R     HAL3  0.0900  58
    H312S     HAL3  0.0900  58
    H312T     HAL3  0.0900  58
      C11    CC2O1  0.5500  59
      O11    OC2D1 -0.5500  59
      C12     CTL2 -0.1800  60
     H12R     HAL2  0.0900  60
     H12S     HAL2  0.0900  60
      C13     CTL1  0.1700  61
     H13R     HAL1  0.0900  61
      O13      OSL -0.4900  61
      C21       CL  0.8600  61
      O21      OBL -0.6300  61
      C22     CTL2 -0.1800  62
     H22S     HAL2  0.0900  62
     H22R     HAL2  0.0900  62
      C23     CTL2 -0.1800  63
     H23R     HAL2  0.0900  63
     H23S     HAL2  0.0900  63
      C24     CTL2 -0.1800  64
     H24R     HAL2  0.0900  64
     H24S     HAL2  0.0900  64
      C25     CTL2 -0.1800  65
     H25R     HAL2  0.0900  65
     H25S     HAL2  0.0900  65
      C26     CTL2 -0.1800  66
     H26R     HAL2  0.0900  66
     H26S     HAL2  0.0900  66
      C27     CTL2 -0.1800  67
     H27R     HAL2  0.0900  67
     H27S     HAL2  0.0900  67
      C28     CTL2 -0.1800  68
     H28R     HAL2  0.0900  68
     H28S     HAL2  0.0900  68
      C29     CTL2 -0.1800  69
     H29R     HAL2  0.0900  69
     H29S     HAL2  0.0900  69
     C210     CTL2 -0.1800  70
    H210R     HAL2  0.0900  70
    H210S     HAL2  0.0900  70
     C211     CTL2 -0.1800  71
    H211R     HAL2  0.0900  71
    H211S     HAL2  0.0900  71
     C212     CTL2 -0.1800  72
    H212R     HAL2  0.0900  72
    H212S     HAL2  0.0900  72
     C213     CTL2 -0.1800  73
    H213R     HAL2  0.0900  73
    H213S     HAL2  0.0900  73
     C214     CTL3 -0.2700  74
    H214R     HAL3  0.0900  74
    H214S     HAL3  0.0900  74
    H214T     HAL3  0.0900  74
      C14     CTL2 -0.1800  75
     H14R     HAL2  0.0900  75
     H14S     HAL2  0.0900  75
      C15     CTL2 -0.1800  76
     H15R     HAL2  0.0900  76
     H15S     HAL2  0.0900  76
      C16     CTL2 -0.1800  77
     H16R     HAL2  0.0900  77
     H16S     HAL2  0.0900  77
      C17     CTL2 -0.1800  78
     H17R     HAL2  0.0900  78
     H17S     HAL2  0.0900  78
      C18     CTL2 -0.1800  79
     H18R     HAL2  0.0900  79
     H18S     HAL2  0.0900  79
      C19     CTL2 -0.1800  80
     H19R     HAL2  0.0900  80
     H19S     HAL2  0.0900  80
     C110     CTL2 -0.1800  81
    H110R     HAL2  0.0900  81
    H110S     HAL2  0.0900  81
     C111     CTL2 -0.1800  82
    H111R     HAL2  0.0900  82
    H111S     HAL2  0.0900  82
     C112     CTL2 -0.1800  83
    H112R     HAL2  0.0900  83
    H112S     HAL2  0.0900  83
     C113     CTL2 -0.1800  84
    H113R     HAL2  0.0900  84
    H113S     HAL2  0.0900  84
     C114     CTL3 -0.2700  85
    H114R     HAL3  0.0900  85
    H114S     HAL3  0.0900  85
    H114T     HAL3  0.0900  85
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
     HO73   O73
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
     HO33   O33
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33   O33
      C33  H33R
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212  C213
     C213 H213R
     C213 H213S
     C213  C214
     C214 H214R
     C214 H214S
     C214 H214T
      C13   O13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA   OC1
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
       NC  HNC1
       NC  HNC2
       NC  HNC3
       NC   CC2
      CC2  HC21
      CC2  HC22
      CC2   CC1
      CC1  HC11
      CC1  HC12
      CC1   OC2
      OC2    PC
      OC1    PC
     OPC3    PC
     OPC4    PC
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ VCLIPE ]
; Vibrio cholerae lipid A type 5
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
       NC    NG3P3 -0.3000   8
     HNC1     HGP2  0.3300   8
     HNC2     HGP2  0.3300   8
     HNC3     HGP2  0.3300   8
      CC2    CG324  0.1300   8
     HC21     HGA2  0.0900   8
     HC22     HGA2  0.0900   8
      CC1    CG321 -0.0800   9
     HC11     HGA2  0.0900   9
     HC12     HGA2  0.0900   9
      OC2    OC30P -0.6000   9
       PC       PC  1.5000   9
      OC1    OC30P -0.6800   9
     OPC3    OC2DP -0.8000   9
     OPC4    OC2DP -0.8000   9
       PA       PC  1.5000   9
      OA1    OC30P -0.6200   9
     OPA3    OC2DP -0.8000   9
     OPA4    OC2DP -0.8000   9
      CA3   CC3161  0.1700  10
      HA3     HCA1  0.0900  10
      OA3    OC301 -0.4900  10
      C31       CL  0.9000  10
      O31      OBL -0.6300  10
      C32     CTL2 -0.2200  10
     H32R     HAL2  0.0900  10
     H32S     HAL2  0.0900  10
      CA2   CC3161  0.0700  11
      HA2     HCA1  0.0900  11
      NA2    NC2D1 -0.4700  11
     HNA2     HCP1  0.3100  11
      C73     CTL1  0.1700  12
     H73R     HAL1  0.0900  12
      O73      OSL -0.4900  12
      C81       CL  0.9000  12
      O81      OBL -0.6300  12
      C82     CTL2 -0.2200  12
     H82R     HAL2  0.0900  12
     H82S     HAL2  0.0900  12
      C83     CTL2 -0.1800  13
     H83R     HAL2  0.0900  13
     H83S     HAL2  0.0900  13
      C84     CTL2 -0.1800  14
     H84R     HAL2  0.0900  14
     H84S     HAL2  0.0900  14
      C85     CTL2 -0.1800  15
     H85R     HAL2  0.0900  15
     H85S     HAL2  0.0900  15
      C86     CTL2 -0.1800  16
     H86R     HAL2  0.0900  16
     H86S     HAL2  0.0900  16
      C87     CTL2 -0.1800  17
     H87R     HAL2  0.0900  17
     H87S     HAL2  0.0900  17
      C88     CTL2 -0.1800  18
     H88R     HAL2  0.0900  18
     H88S     HAL2  0.0900  18
      C89     CTL2 -0.1800  19
     H89R     HAL2  0.0900  19
     H89S     HAL2  0.0900  19
     C810     CTL2 -0.1800  20
    H810R     HAL2  0.0900  20
    H810S     HAL2  0.0900  20
     C811     CTL2 -0.1800  21
    H811R     HAL2  0.0900  21
    H811S     HAL2  0.0900  21
     C812     CTL3 -0.2700  22
    H812R     HAL3  0.0900  22
    H812S     HAL3  0.0900  22
    H812T     HAL3  0.0900  22
      C74     CTL2 -0.1800  23
     H74R     HAL2  0.0900  23
     H74S     HAL2  0.0900  23
      C75     CTL2 -0.1800  24
     H75R     HAL2  0.0900  24
     H75S     HAL2  0.0900  24
      C76     CTL2 -0.1800  25
     H76R     HAL2  0.0900  25
     H76S     HAL2  0.0900  25
      C77     CTL2 -0.1800  26
     H77R     HAL2  0.0900  26
     H77S     HAL2  0.0900  26
      C78     CTL2 -0.1800  27
     H78R     HAL2  0.0900  27
     H78S     HAL2  0.0900  27
      C79     CTL2 -0.1800  28
     H79R     HAL2  0.0900  28
     H79S     HAL2  0.0900  28
     C710     CTL2 -0.1800  29
    H710R     HAL2  0.0900  29
    H710S     HAL2  0.0900  29
     C711     CTL2 -0.1800  30
    H711R     HAL2  0.0900  30
    H711S     HAL2  0.0900  30
     C712     CTL3 -0.2700  31
    H712R     HAL3  0.0900  31
    H712S     HAL3  0.0900  31
    H712T     HAL3  0.0900  31
      C51    CC2O1  0.5500  32
      O51    OC2D1 -0.5500  32
      C52     CTL2 -0.1800  33
     H52R     HAL2  0.0900  33
     H52S     HAL2  0.0900  33
      C53     CTL1  0.1700  34
     H53R     HAL1  0.0900  34
      O53      OSL -0.4900  34
      C61       CL  0.9000  34
      O61      OBL -0.6300  34
      C62     CTL2 -0.2200  34
     H62R     HAL2  0.0900  34
     H62S     HAL2  0.0900  34
      C63     CTL2 -0.1800  35
     H63R     HAL2  0.0900  35
     H63S     HAL2  0.0900  35
      C64     CTL2 -0.1800  36
     H64R     HAL2  0.0900  36
     H64S     HAL2  0.0900  36
      C65     CTL2 -0.1800  37
     H65R     HAL2  0.0900  37
     H65S     HAL2  0.0900  37
      C66     CTL2 -0.1800  38
     H66R     HAL2  0.0900  38
     H66S     HAL2  0.0900  38
      C67     CTL2 -0.1800  39
     H67R     HAL2  0.0900  39
     H67S     HAL2  0.0900  39
      C68     CTL2 -0.1800  40
     H68R     HAL2  0.0900  40
     H68S     HAL2  0.0900  40
      C69     CTL2 -0.1800  41
     H69R     HAL2  0.0900  41
     H69S     HAL2  0.0900  41
     C610     CTL2 -0.1800  42
    H610R     HAL2  0.0900  42
    H610S     HAL2  0.0900  42
     C611     CTL2 -0.1800  43
    H611R     HAL2  0.0900  43
    H611S     HAL2  0.0900  43
     C612     CTL2 -0.1800  44
    H612R     HAL2  0.0900  44
    H612S     HAL2  0.0900  44
     C613     CTL2 -0.1800  45
    H613R     HAL2  0.0900  45
    H613S     HAL2  0.0900  45
     C614     CTL3 -0.2700  46
    H614R     HAL3  0.0900  46
    H614S     HAL3  0.0900  46
    H614T     HAL3  0.0900  46
      C54     CTL2 -0.1800  48
     H54R     HAL2  0.0900  48
     H54S     HAL2  0.0900  48
      C55     CTL2 -0.1800  49
     H55R     HAL2  0.0900  49
     H55S     HAL2  0.0900  49
      C56     CTL2 -0.1800  50
     H56R     HAL2  0.0900  50
     H56S     HAL2  0.0900  50
      C57     CTL2 -0.1800  51
     H57R     HAL2  0.0900  51
     H57S     HAL2  0.0900  51
      C58     CTL2 -0.1800  52
     H58R     HAL2  0.0900  52
     H58S     HAL2  0.0900  52
      C59     CTL2 -0.1800  53
     H59R     HAL2  0.0900  53
     H59S     HAL2  0.0900  53
     C510     CTL2 -0.1800  54
    H510R     HAL2  0.0900  54
    H510S     HAL2  0.0900  54
     C511     CTL2 -0.1800  55
    H511R     HAL2  0.0900  55
    H511S     HAL2  0.0900  55
     C512     CTL2 -0.1800  56
    H512R     HAL2  0.0900  56
    H512S     HAL2  0.0900  56
     C513     CTL2 -0.1800  57
    H513R     HAL2  0.0900  57
    H513S     HAL2  0.0900  57
     C514     CTL3 -0.2700  58
    H514R     HAL3  0.0900  58
    H514S     HAL3  0.0900  58
    H514T     HAL3  0.0900  58
      C33     CTL1  0.1700  59
     H33R     HAL1  0.0900  59
      O33      OSL -0.4900  59
      C41       CL  0.8600  59
      O41      OBL -0.6300  59
      C42     CTL2 -0.1800  60
     H42S     HAL2  0.0900  60
     H42R     HAL2  0.0900  60
      C43     CTL2 -0.1800  61
     H43R     HAL2  0.0900  61
     H43S     HAL2  0.0900  61
      C44     CTL2 -0.1800  62
     H44R     HAL2  0.0900  62
     H44S     HAL2  0.0900  62
      C45     CTL2 -0.1800  63
     H45R     HAL2  0.0900  63
     H45S     HAL2  0.0900  63
      C46     CTL2 -0.1800  64
     H46R     HAL2  0.0900  64
     H46S     HAL2  0.0900  64
      C47     CTL2 -0.1800  65
     H47R     HAL2  0.0900  65
     H47S     HAL2  0.0900  65
      C48     CTL2 -0.1800  66
     H48R     HAL2  0.0900  66
     H48S     HAL2  0.0900  66
      C49     CTL2 -0.1800  67
     H49R     HAL2  0.0900  67
     H49S     HAL2  0.0900  67
     C410     CTL2 -0.1800  68
    H410R     HAL2  0.0900  68
    H410S     HAL2  0.0900  68
     C411     CTL2 -0.1800  69
    H411R     HAL2  0.0900  69
    H411S     HAL2  0.0900  69
     C412     CTL2 -0.1800  70
    H412R     HAL2  0.0900  70
    H412S     HAL2  0.0900  70
     C413     CTL2 -0.1800  71
    H413R     HAL2  0.0900  71
    H413S     HAL2  0.0900  71
     C414     CTL2 -0.1800  72
    H414R     HAL2  0.0900  72
    H414S     HAL2  0.0900  72
     C415     CTL2 -0.1800  73
    H415R     HAL2  0.0900  73
    H415S     HAL2  0.0900  73
     C416     CTL3 -0.2700  74
    H416R     HAL3  0.0900  74
    H416S     HAL3  0.0900  74
    H416T     HAL3  0.0900  74
      C34     CTL2 -0.1800  75
     H34R     HAL2  0.0900  75
     H34S     HAL2  0.0900  75
      C35     CTL2 -0.1800  76
     H35R     HAL2  0.0900  76
     H35S     HAL2  0.0900  76
      C36     CTL2 -0.1800  77
     H36R     HAL2  0.0900  77
     H36S     HAL2  0.0900  77
      C37     CTL2 -0.1800  78
     H37R     HAL2  0.0900  78
     H37S     HAL2  0.0900  78
      C38     CTL2 -0.1800  79
     H38R     HAL2  0.0900  79
     H38S     HAL2  0.0900  79
      C39     CTL2 -0.1800  80
     H39R     HAL2  0.0900  80
     H39S     HAL2  0.0900  80
     C310     CTL2 -0.1800  81
    H310R     HAL2  0.0900  81
    H310S     HAL2  0.0900  81
     C311     CTL2 -0.1800  82
    H311R     HAL2  0.0900  82
    H311S     HAL2  0.0900  82
     C312     CTL3 -0.2700  83
    H312R     HAL3  0.0900  83
    H312S     HAL3  0.0900  83
    H312T     HAL3  0.0900  83
      C11    CC2O1  0.5500  84
      O11    OC2D1 -0.5500  84
      C12     CTL2 -0.1800  85
     H12R     HAL2  0.0900  85
     H12S     HAL2  0.0900  85
      C13     CTL1  0.1700  86
     H13R     HAL1  0.0900  86
      O13      OSL -0.4900  86
      C21       CL  0.8600  86
      O21      OBL -0.6300  86
      C22     CTL2 -0.1800  87
     H22S     HAL2  0.0900  87
     H22R     HAL2  0.0900  87
      C23     CTL2 -0.1800  88
     H23R     HAL2  0.0900  88
     H23S     HAL2  0.0900  88
      C24     CTL2 -0.1800  89
     H24R     HAL2  0.0900  89
     H24S     HAL2  0.0900  89
      C25     CTL2 -0.1800  90
     H25R     HAL2  0.0900  90
     H25S     HAL2  0.0900  90
      C26     CTL2 -0.1800  91
     H26R     HAL2  0.0900  91
     H26S     HAL2  0.0900  91
      C27     CTL2 -0.1800  92
     H27R     HAL2  0.0900  92
     H27S     HAL2  0.0900  92
      C28     CTL2 -0.1800  93
     H28R     HAL2  0.0900  93
     H28S     HAL2  0.0900  93
      C29     CTL2 -0.1800  94
     H29R     HAL2  0.0900  94
     H29S     HAL2  0.0900  94
     C210     CTL2 -0.1800  95
    H210R     HAL2  0.0900  95
    H210S     HAL2  0.0900  95
     C211     CTL2 -0.1800  96
    H211R     HAL2  0.0900  96
    H211S     HAL2  0.0900  96
     C212     CTL2 -0.1800  97
    H212R     HAL2  0.0900  97
    H212S     HAL2  0.0900  97
     C213     CTL2 -0.1800  98
    H213R     HAL2  0.0900  98
    H213S     HAL2  0.0900  98
     C214     CTL3 -0.2700  99
    H214R     HAL3  0.0900  99
    H214S     HAL3  0.0900  99
    H214T     HAL3  0.0900  99
      C14     CTL2 -0.1800 100
     H14R     HAL2  0.0900 100
     H14S     HAL2  0.0900 100
      C15     CTL2 -0.1800 101
     H15R     HAL2  0.0900 101
     H15S     HAL2  0.0900 101
      C16     CTL2 -0.1800 102
     H16R     HAL2  0.0900 102
     H16S     HAL2  0.0900 102
      C17     CTL2 -0.1800 103
     H17R     HAL2  0.0900 103
     H17S     HAL2  0.0900 103
      C18     CTL2 -0.1800 104
     H18R     HAL2  0.0900 104
     H18S     HAL2  0.0900 104
      C19     CTL2 -0.1800 105
     H19R     HAL2  0.0900 105
     H19S     HAL2  0.0900 105
     C110     CTL2 -0.1800 106
    H110R     HAL2  0.0900 106
    H110S     HAL2  0.0900 106
     C111     CTL2 -0.1800 107
    H111R     HAL2  0.0900 107
    H111S     HAL2  0.0900 107
     C112     CTL2 -0.1800 108
    H112R     HAL2  0.0900 108
    H112S     HAL2  0.0900 108
     C113     CTL2 -0.1800 109
    H113R     HAL2  0.0900 109
    H113S     HAL2  0.0900 109
     C114     CTL3 -0.2700 110
    H114R     HAL3  0.0900 110
    H114S     HAL3  0.0900 110
    H114T     HAL3  0.0900 110
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812 H812T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712 H712T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  H69S
      C69  C610
     C610 H610R
     C610 H610S
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614 H614T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C41   O41
      C41   O33
      C41   C42
      C42  H42R
      C42  H42S
      C42   C43
      C43  H43R
      C43  H43S
      C43   C44
      C44  H44R
      C44  H44S
      C44   C45
      C45  H45R
      C45  H45S
      C45   C46
      C46  H46R
      C46  H46S
      C46   C47
      C47  H47R
      C47  H47S
      C47   C48
      C48  H48R
      C48  H48S
      C48   C49
      C49  H49R
      C49  H49S
      C49  C410
     C410 H410R
     C410 H410S
     C410  C411
     C411 H411R
     C411 H411S
     C411  C412
     C412 H412R
     C412 H412S
     C412  C413
     C413 H413R
     C413 H413S
     C413  C414
     C414 H414R
     C414 H414S
     C414  C415
     C415 H415R
     C415 H415S
     C415  C416
     C416 H416R
     C416 H416S
     C416 H416T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33   O33
      C33  H33R
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312 H312T
      C21   O21
      C21   O13
      C21   C22
      C22  H22R
      C22  H22S
      C22   C23
      C23  H23R
      C23  H23S
      C23   C24
      C24  H24R
      C24  H24S
      C24   C25
      C25  H25R
      C25  H25S
      C25   C26
      C26  H26R
      C26  H26S
      C26   C27
      C27  H27R
      C27  H27S
      C27   C28
      C28  H28R
      C28  H28S
      C28   C29
      C29  H29R
      C29  H29S
      C29  C210
     C210 H210R
     C210 H210S
     C210  C211
     C211 H211R
     C211 H211S
     C211  C212
     C212 H212R
     C212 H212S
     C212  C213
     C213 H213R
     C213 H213S
     C213  C214
     C214 H214R
     C214 H214S
     C214 H214T
      C13   O13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA   OC1
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
       NC  HNC1
       NC  HNC2
       NC  HNC3
       NC   CC2
      CC2  HC21
      CC2  HC22
      CC2   CC1
      CC1  HC11
      CC1  HC12
      CC1   OC2
      OC2    PC
      OC1    PC
     OPC3    PC
     OPC4    PC
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ YPLIPA ]
; Yersinia pestis lipid A type 1
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1700  10
     H73R     HAL1  0.0900  10
      O73      OSL -0.4900  10
      C81       CL  0.9000  10
      O81      OBL -0.6300  10
      C82     CTL2 -0.2200  10
     H82R     HAL2  0.0900  10
     H82S     HAL2  0.0900  10
      C83     CTL2 -0.1800  11
     H83R     HAL2  0.0900  11
     H83S     HAL2  0.0900  11
      C84     CTL2 -0.1800  12
     H84R     HAL2  0.0900  12
     H84S     HAL2  0.0900  12
      C85     CTL2 -0.1800  13
     H85R     HAL2  0.0900  13
     H85S     HAL2  0.0900  13
      C86     CTL2 -0.1800  14
     H86R     HAL2  0.0900  14
     H86S     HAL2  0.0900  14
      C87     CTL2 -0.1800  15
     H87R     HAL2  0.0900  15
     H87S     HAL2  0.0900  15
      C88     CTL2 -0.1800  16
     H88R     HAL2  0.0900  16
     H88S     HAL2  0.0900  16
      C89     CTL2 -0.1800  17
     H89R     HAL2  0.0900  17
     H89S     HAL2  0.0900  17
     C810     CTL2 -0.1800  18
    H810R     HAL2  0.0900  18
    H810S     HAL2  0.0900  18
     C811     CTL2 -0.1800  19
    H811R     HAL2  0.0900  19
    H811S     HAL2  0.0900  19
     C812     CTL3 -0.2700  20
    H812R     HAL3  0.0900  20
    H812S     HAL3  0.0900  20
    H812T     HAL3  0.0900  20
      C74     CTL2 -0.1800  21
     H74R     HAL2  0.0900  21
     H74S     HAL2  0.0900  21
      C75     CTL2 -0.1800  22
     H75R     HAL2  0.0900  22
     H75S     HAL2  0.0900  22
      C76     CTL2 -0.1800  23
     H76R     HAL2  0.0900  23
     H76S     HAL2  0.0900  23
      C77     CTL2 -0.1800  24
     H77R     HAL2  0.0900  24
     H77S     HAL2  0.0900  24
      C78     CTL2 -0.1800  25
     H78R     HAL2  0.0900  25
     H78S     HAL2  0.0900  25
      C79     CTL2 -0.1800  26
     H79R     HAL2  0.0900  26
     H79S     HAL2  0.0900  26
     C710     CTL2 -0.1800  27
    H710R     HAL2  0.0900  27
    H710S     HAL2  0.0900  27
     C711     CTL2 -0.1800  28
    H711R     HAL2  0.0900  28
    H711S     HAL2  0.0900  28
     C712     CTL2 -0.1800  29
    H712R     HAL2  0.0900  29
    H712S     HAL2  0.0900  29
     C713     CTL2 -0.1800  30
    H713R     HAL2  0.0900  30
    H713S     HAL2  0.0900  30
     C714     CTL3 -0.2700  31
    H714R     HAL3  0.0900  31
    H714S     HAL3  0.0900  31
    H714T     HAL3  0.0900  31
      C51    CC2O1  0.5500  32
      O51    OC2D1 -0.5500  32
      C52     CTL2 -0.1800  33
     H52R     HAL2  0.0900  33
     H52S     HAL2  0.0900  33
      C53     CTL1  0.1700  34
     H53R     HAL1  0.0900  34
      O53      OSL -0.4900  34
      C61       CL  0.9000  34
      O61      OBL -0.6300  34
      C62     CTL2 -0.2200  34
     H62R     HAL2  0.0900  34
     H62S     HAL2  0.0900  34
      C63     CTL2 -0.1800  35
     H63R     HAL2  0.0900  35
     H63S     HAL2  0.0900  35
      C64     CTL2 -0.1800  36
     H64R     HAL2  0.0900  36
     H64S     HAL2  0.0900  36
      C65     CTL2 -0.1800  37
     H65R     HAL2  0.0900  37
     H65S     HAL2  0.0900  37
      C66     CTL2 -0.1800  38
     H66R     HAL2  0.0900  38
     H66S     HAL2  0.0900  38
      C67     CTL2 -0.1800  39
     H67R     HAL2  0.0900  39
     H67S     HAL2  0.0900  39
      C68     CTL2 -0.1800  40
     H68R     HAL2  0.0900  40
     H68S     HAL2  0.0900  40
      C69     CEL1 -0.1500  41
     H69R     HEL1  0.1500  41
     C610     CEL1 -0.1500  42
    H610R     HEL1  0.1500  42
     C611     CTL2 -0.1800  43
    H611R     HAL2  0.0900  43
    H611S     HAL2  0.0900  43
     C612     CTL2 -0.1800  44
    H612R     HAL2  0.0900  44
    H612S     HAL2  0.0900  44
     C613     CTL2 -0.1800  45
    H613R     HAL2  0.0900  45
    H613S     HAL2  0.0900  45
     C614     CTL2 -0.1800  46
    H614R     HAL2  0.0900  46
    H614S     HAL2  0.0900  46
     C615     CTL2 -0.1800  47
    H615R     HAL2  0.0900  47
    H615S     HAL2  0.0900  47
     C616     CTL3 -0.2700  48
    H616R     HAL3  0.0900  48
    H616S     HAL3  0.0900  48
    H616T     HAL3  0.0900  48
      C54     CTL2 -0.1800  49
     H54R     HAL2  0.0900  49
     H54S     HAL2  0.0900  49
      C55     CTL2 -0.1800  50
     H55R     HAL2  0.0900  50
     H55S     HAL2  0.0900  50
      C56     CTL2 -0.1800  51
     H56R     HAL2  0.0900  51
     H56S     HAL2  0.0900  51
      C57     CTL2 -0.1800  52
     H57R     HAL2  0.0900  52
     H57S     HAL2  0.0900  52
      C58     CTL2 -0.1800  53
     H58R     HAL2  0.0900  53
     H58S     HAL2  0.0900  53
      C59     CTL2 -0.1800  54
     H59R     HAL2  0.0900  54
     H59S     HAL2  0.0900  54
     C510     CTL2 -0.1800  55
    H510R     HAL2  0.0900  55
    H510S     HAL2  0.0900  55
     C511     CTL2 -0.1800  56
    H511R     HAL2  0.0900  56
    H511S     HAL2  0.0900  56
     C512     CTL2 -0.1800  57
    H512R     HAL2  0.0900  57
    H512S     HAL2  0.0900  57
     C513     CTL2 -0.1800  58
    H513R     HAL2  0.0900  58
    H513S     HAL2  0.0900  58
     C514     CTL3 -0.2700  59
    H514R     HAL3  0.0900  59
    H514S     HAL3  0.0900  59
    H514T     HAL3  0.0900  59
      C33     CTL1  0.1400  60
     H33R     HAL1  0.0900  60
      O33      OH1 -0.6600  60
     HO33        H  0.4300  60
      C34     CTL2 -0.1800  61
     H34R     HAL2  0.0900  61
     H34S     HAL2  0.0900  61
      C35     CTL2 -0.1800  62
     H35R     HAL2  0.0900  62
     H35S     HAL2  0.0900  62
      C36     CTL2 -0.1800  63
     H36R     HAL2  0.0900  63
     H36S     HAL2  0.0900  63
      C37     CTL2 -0.1800  64
     H37R     HAL2  0.0900  64
     H37S     HAL2  0.0900  64
      C38     CTL2 -0.1800  65
     H38R     HAL2  0.0900  65
     H38S     HAL2  0.0900  65
      C39     CTL2 -0.1800  66
     H39R     HAL2  0.0900  66
     H39S     HAL2  0.0900  66
     C310     CTL2 -0.1800  67
    H310R     HAL2  0.0900  67
    H310S     HAL2  0.0900  67
     C311     CTL2 -0.1800  68
    H311R     HAL2  0.0900  68
    H311S     HAL2  0.0900  68
     C312     CTL2 -0.1800  69
    H312R     HAL2  0.0900  69
    H312S     HAL2  0.0900  69
     C313     CTL2 -0.1800  70
    H313R     HAL2  0.0900  70
    H313S     HAL2  0.0900  70
     C314     CTL3 -0.2700  71
    H314R     HAL3  0.0900  71
    H314S     HAL3  0.0900  71
    H314T     HAL3  0.0900  71
      C11    CC2O1  0.5500  72
      O11    OC2D1 -0.5500  72
      C12     CTL2 -0.1800  73
     H12R     HAL2  0.0900  73
     H12S     HAL2  0.0900  73
      C13     CTL1  0.1400  74
     H13R     HAL1  0.0900  74
      O13      OH1 -0.6600  74
     HO13        H  0.4300  74
      C14     CTL2 -0.1800  75
     H14R     HAL2  0.0900  75
     H14S     HAL2  0.0900  75
      C15     CTL2 -0.1800  76
     H15R     HAL2  0.0900  76
     H15S     HAL2  0.0900  76
      C16     CTL2 -0.1800  77
     H16R     HAL2  0.0900  77
     H16S     HAL2  0.0900  77
      C17     CTL2 -0.1800  78
     H17R     HAL2  0.0900  78
     H17S     HAL2  0.0900  78
      C18     CTL2 -0.1800  79
     H18R     HAL2  0.0900  79
     H18S     HAL2  0.0900  79
      C19     CTL2 -0.1800  80
     H19R     HAL2  0.0900  80
     H19S     HAL2  0.0900  80
     C110     CTL2 -0.1800  81
    H110R     HAL2  0.0900  81
    H110S     HAL2  0.0900  81
     C111     CTL2 -0.1800  82
    H111R     HAL2  0.0900  82
    H111S     HAL2  0.0900  82
     C112     CTL2 -0.1800  83
    H112R     HAL2  0.0900  83
    H112S     HAL2  0.0900  83
     C113     CTL2 -0.1800  84
    H113R     HAL2  0.0900  84
    H113S     HAL2  0.0900  84
     C114     CTL3 -0.2700  85
    H114R     HAL3  0.0900  85
    H114S     HAL3  0.0900  85
    H114T     HAL3  0.0900  85
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      C81   O73
      C81   C82
      C82  H82R
      C82  H82S
      O81   C81
      C82   C83
      C83  H83R
      C83  H83S
      C83   C84
      C84  H84R
      C84   C85
      C85  H85R
      C85  H85S
      C85   C86
      C86  H86R
      C84  H84S
      C86  H86S
      C86   C87
      C87  H87R
      C87  H87S
      C87   C88
      C88  H88R
      C88  H88S
      C88   C89
      C89  H89R
      C89  H89S
      C89  C810
     C810 H810R
     C810 H810S
     C810  C811
     C811 H811R
     C811 H811S
     C811  C812
     C812 H812R
     C812 H812S
     C812 H812T
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O61   C61
      O53   C61
      C61   C62
      C62  H62R
      C62  H62S
      C62   C63
      C63  H63R
      C63  H63S
      C63   C64
      C64  H64R
      C64  H64S
      C64   C65
      C65  H65R
      C65  H65S
      C65   C66
      C66  H66R
      C66  H66S
      C66   C67
      C67  H67R
      C67  H67S
      C67   C68
      C68  H68R
      C68  H68S
      C68   C69
      C69  H69R
      C69  C610
     C610 H610R
     C610  C611
     C611 H611R
     C611 H611S
     C611  C612
     C612 H612R
     C612 H612S
     C612  C613
     C613 H613R
     C613 H613S
     C613  C614
     C614 H614R
     C614 H614S
     C614  C615
     C615 H615R
     C615 H615S
     C615  C616
     C616 H616R
     C616 H616S
     C616 H616T
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

[ YPLIPB ]
; Yersinia pestis lipid A type 2
  [ atoms ]
     HB6S     HCA2  0.0900   1
      OB6    OC311 -0.6500   1
     HOB6     HCP1  0.4200   1
      CB6    CC321  0.0500   1
     HB6R     HCA2  0.0900   1
      CB5   CC3163  0.1100   2
      OB5   OC3C61 -0.4000   2
      HB5     HCA1  0.0900   2
      CB1   CC3162  0.2900   2
      HB1     HCA1  0.0900   2
      OA6    OC301 -0.3600   2
      CA6    CC321  0.0000   2
     HA6R     HCA2  0.0900   2
     HA6S     HCA2  0.0900   2
      CB4   CC3161 -0.0900   3
      HB4     HCA1  0.0900   3
      OB4    OC30P -0.4000   3
       PB       PC  1.1000   3
     OPB4    OC2DP -0.9000   3
     OPB3    OC2DP -0.9000   3
     OPB2    OC2DP -0.9000   3
      CB3   CC3161  0.1700   4
      OB3    OC301 -0.4900   4
      HB3     HCA1  0.0900   4
      C71       CL  0.9000   4
      O71      OBL -0.6300   4
      C72     CTL2 -0.2200   4
     H72R     HAL2  0.0900   4
     H72S     HAL2  0.0900   4
      CB2   CC3161  0.0700   5
      HB2     HCA1  0.0900   5
      NB2    NC2D1 -0.4700   5
     HNB2     HCP1  0.3100   5
      CA4   CC3161  0.1400   6
      HA4     HCA1  0.0900   6
      OA4    OC311 -0.6500   6
     HOA4     HCP1  0.4200   6
      CA5   CC3163  0.1100   7
      HA5     HCA1  0.0900   7
      OA5   OC3C61 -0.4000   7
      CA1   CC3162  0.1100   7
      HA1     HCA1  0.0900   7
      OA1    OC30P -0.4000   7
     OPA2    OC2DP -0.9000   7
     OPA3    OC2DP -0.9000   7
     OPA4    OC2DP -0.9000   7
       PA       PC  1.1000   7
      CA3   CC3161  0.1700   8
      HA3     HCA1  0.0900   8
      OA3    OC301 -0.4900   8
      C31       CL  0.9000   8
      O31      OBL -0.6300   8
      C32     CTL2 -0.2200   8
     H32R     HAL2  0.0900   8
     H32S     HAL2  0.0900   8
      CA2   CC3161  0.0700   9
      HA2     HCA1  0.0900   9
      NA2    NC2D1 -0.4700   9
     HNA2     HCP1  0.3100   9
      C73     CTL1  0.1400  10
     H73R     HAL1  0.0900  10
      O73      OH1 -0.6600  10
     HO73        H  0.4300  10
      C74     CTL2 -0.1800  11
     H74R     HAL2  0.0900  11
     H74S     HAL2  0.0900  11
      C75     CTL2 -0.1800  12
     H75R     HAL2  0.0900  12
     H75S     HAL2  0.0900  12
      C76     CTL2 -0.1800  13
     H76R     HAL2  0.0900  13
     H76S     HAL2  0.0900  13
      C77     CTL2 -0.1800  14
     H77R     HAL2  0.0900  14
     H77S     HAL2  0.0900  14
      C78     CTL2 -0.1800  15
     H78R     HAL2  0.0900  15
     H78S     HAL2  0.0900  15
      C79     CTL2 -0.1800  16
     H79R     HAL2  0.0900  16
     H79S     HAL2  0.0900  16
     C710     CTL2 -0.1800  17
    H710R     HAL2  0.0900  17
    H710S     HAL2  0.0900  17
     C711     CTL2 -0.1800  18
    H711R     HAL2  0.0900  18
    H711S     HAL2  0.0900  18
     C712     CTL2 -0.1800  19
    H712R     HAL2  0.0900  19
    H712S     HAL2  0.0900  19
     C713     CTL2 -0.1800  20
    H713R     HAL2  0.0900  20
    H713S     HAL2  0.0900  20
     C714     CTL3 -0.2700  21
    H714R     HAL3  0.0900  21
    H714S     HAL3  0.0900  21
    H714T     HAL3  0.0900  21
      C51    CC2O1  0.5500  22
      O51    OC2D1 -0.5500  22
      C52     CTL2 -0.1800  23
     H52R     HAL2  0.0900  23
     H52S     HAL2  0.0900  23
      C53     CTL1  0.1400  24
     H53R     HAL1  0.0900  24
      O53      OH1 -0.6600  24
     HO53        H  0.4300  24
      C54     CTL2 -0.1800  25
     H54R     HAL2  0.0900  25
     H54S     HAL2  0.0900  25
      C55     CTL2 -0.1800  26
     H55R     HAL2  0.0900  26
     H55S     HAL2  0.0900  26
      C56     CTL2 -0.1800  27
     H56R     HAL2  0.0900  27
     H56S     HAL2  0.0900  27
      C57     CTL2 -0.1800  28
     H57R     HAL2  0.0900  28
     H57S     HAL2  0.0900  28
      C58     CTL2 -0.1800  29
     H58R     HAL2  0.0900  29
     H58S     HAL2  0.0900  29
      C59     CTL2 -0.1800  30
     H59R     HAL2  0.0900  30
     H59S     HAL2  0.0900  30
     C510     CTL2 -0.1800  31
    H510R     HAL2  0.0900  31
    H510S     HAL2  0.0900  31
     C511     CTL2 -0.1800  32
    H511R     HAL2  0.0900  32
    H511S     HAL2  0.0900  32
     C512     CTL2 -0.1800  33
    H512R     HAL2  0.0900  33
    H512S     HAL2  0.0900  33
     C513     CTL2 -0.1800  34
    H513R     HAL2  0.0900  34
    H513S     HAL2  0.0900  34
     C514     CTL3 -0.2700  35
    H514R     HAL3  0.0900  35
    H514S     HAL3  0.0900  35
    H514T     HAL3  0.0900  35
      C33     CTL1  0.1400  36
     H33R     HAL1  0.0900  36
      O33      OH1 -0.6600  36
     HO33        H  0.4300  36
      C34     CTL2 -0.1800  37
     H34R     HAL2  0.0900  37
     H34S     HAL2  0.0900  37
      C35     CTL2 -0.1800  38
     H35R     HAL2  0.0900  38
     H35S     HAL2  0.0900  38
      C36     CTL2 -0.1800  39
     H36R     HAL2  0.0900  39
     H36S     HAL2  0.0900  39
      C37     CTL2 -0.1800  40
     H37R     HAL2  0.0900  40
     H37S     HAL2  0.0900  40
      C38     CTL2 -0.1800  41
     H38R     HAL2  0.0900  41
     H38S     HAL2  0.0900  41
      C39     CTL2 -0.1800  42
     H39R     HAL2  0.0900  42
     H39S     HAL2  0.0900  42
     C310     CTL2 -0.1800  43
    H310R     HAL2  0.0900  43
    H310S     HAL2  0.0900  43
     C311     CTL2 -0.1800  44
    H311R     HAL2  0.0900  44
    H311S     HAL2  0.0900  44
     C312     CTL2 -0.1800  45
    H312R     HAL2  0.0900  45
    H312S     HAL2  0.0900  45
     C313     CTL2 -0.1800  46
    H313R     HAL2  0.0900  46
    H313S     HAL2  0.0900  46
     C314     CTL3 -0.2700  47
    H314R     HAL3  0.0900  47
    H314S     HAL3  0.0900  47
    H314T     HAL3  0.0900  47
      C11    CC2O1  0.5500  48
      O11    OC2D1 -0.5500  48
      C12     CTL2 -0.1800  49
     H12R     HAL2  0.0900  49
     H12S     HAL2  0.0900  49
      C13     CTL1  0.1400  50
     H13R     HAL1  0.0900  50
      O13      OH1 -0.6600  50
     HO13        H  0.4300  50
      C14     CTL2 -0.1800  51
     H14R     HAL2  0.0900  51
     H14S     HAL2  0.0900  51
      C15     CTL2 -0.1800  52
     H15R     HAL2  0.0900  52
     H15S     HAL2  0.0900  52
      C16     CTL2 -0.1800  53
     H16R     HAL2  0.0900  53
     H16S     HAL2  0.0900  53
      C17     CTL2 -0.1800  54
     H17R     HAL2  0.0900  54
     H17S     HAL2  0.0900  54
      C18     CTL2 -0.1800  55
     H18R     HAL2  0.0900  55
     H18S     HAL2  0.0900  55
      C19     CTL2 -0.1800  56
     H19R     HAL2  0.0900  56
     H19S     HAL2  0.0900  56
     C110     CTL2 -0.1800  57
    H110R     HAL2  0.0900  57
    H110S     HAL2  0.0900  57
     C111     CTL2 -0.1800  58
    H111R     HAL2  0.0900  58
    H111S     HAL2  0.0900  58
     C112     CTL2 -0.1800  59
    H112R     HAL2  0.0900  59
    H112S     HAL2  0.0900  59
     C113     CTL2 -0.1800  60
    H113R     HAL2  0.0900  60
    H113S     HAL2  0.0900  60
     C114     CTL3 -0.2700  61
    H114R     HAL3  0.0900  61
    H114S     HAL3  0.0900  61
    H114T     HAL3  0.0900  61
  [ bonds ]
      C72  H72R
      C72  H72S
      C72   C73
      C73  H73R
      C73   O73
      O73  HO73
      C73   C74
      C74  H74R
      C74  H74S
      C74   C75
      C75  H75R
      C75  H75S
      C75   C76
      C76  H76R
      C76  H76S
      C76   C77
      C77  H77R
      C77  H77S
      C77   C78
      C78  H78R
      C78  H78S
      C78   C79
      C79  H79R
      C79  H79S
      C79  C710
     C710 H710R
     C710 H710S
     C710  C711
     C711 H711R
     C711 H711S
     C711  C712
     C712 H712R
     C712 H712S
     C712  C713
     C713 H713R
     C713 H713S
     C713  C714
     C714 H714R
     C714 H714S
     C714 H714T
      C52  H52R
      C52  H52S
      C52   C53
      C53  H53R
      C53   O53
      O53  HO53
      C53   C54
      C54  H54R
      C54  H54S
      C54   C55
      C55  H55R
      C55  H55S
      C55   C56
      C56  H56R
      C56  H56S
      C56   C57
      C57  H57R
      C57  H57S
      C57   C58
      C58  H58R
      C58  H58S
      C58   C59
      C59  H59R
      C59  H59S
      C59  C510
     C510 H510R
     C510 H510S
     C510  C511
     C511 H511R
     C511 H511S
     C511  C512
     C512 H512R
     C512 H512S
     C512  C513
     C513 H513R
     C513 H513S
     C513  C514
     C514 H514R
     C514 H514S
     C514 H514T
      C31   O31
      C31   C32
      C32  H32R
      C32  H32S
      C32   C33
      C33  H33R
      C33   O33
      O33  HO33
      C33   C34
      C34  H34R
      C34  H34S
      C34   C35
      C35  H35R
      C35  H35S
      C35   C36
      C36  H36R
      C36  H36S
      C36   C37
      C37  H37R
      C37  H37S
      C37   C38
      C38  H38R
      C38  H38S
      C38   C39
      C39  H39R
      C39  H39S
      C39  C310
     C310 H310R
     C310 H310S
     C310  C311
     C311 H311R
     C311 H311S
     C311  C312
     C312 H312R
     C312 H312S
     C312  C313
     C313 H313R
     C313 H313S
     C313  C314
     C314 H314R
     C314 H314S
     C314 H314T
      C13   O13
      O13  HO13
      C13   C14
      C14  H14R
      C14  H14S
      C14   C15
      C15  H15R
      C15  H15S
      C15   C16
      C16  H16R
      C16  H16S
      C16   C17
      C17  H17R
      C17  H17S
      C17   C18
      C18  H18R
      C18  H18S
      C18   C19
      C19  H19R
      C19  H19S
      C19  C110
     C110 H110R
     C110 H110S
     C110  C111
     C111 H111R
     C111 H111S
     C111  C112
     C112 H112R
     C112 H112S
     C112  C113
     C113 H113R
     C113 H113S
     C113  C114
     C114 H114R
     C114 H114S
     C114 H114T
       PB  OPB4
       PB  OPB3
       PB  OPB2
       PB   OB4
      OB4   CB4
      CB4   HB4
      CB4   CB5
      CB5   HB5
      CB5   CB6
      CB6  HB6R
      CB6  HB6S
      CB6   OB6
      OB6  HOB6
      CB5   OB5
      OB5   CB1
      CB1   HB1
      CB1   CB2
      CB2   HB2
      CB2   NB2
      NB2  HNB2
      NB2   C51
      C51   C52
      CB2   CB3
      CB3   HB3
      CB3   CB4
      C51   O51
      C71   O71
      CB3   OB3
      OB3   C71
      C71   C72
      CB1   OA6
      CA6   OA6
      CA6  HA6R
      CA6  HA6S
      CA6   CA5
      CA5   HA5
      CA5   CA4
      CA4   HA4
      CA4   OA4
      OA4  HOA4
      CA4   CA3
      CA3   HA3
      CA3   OA3
      OA3   C31
      CA3   CA2
      CA2   HA2
      CA2   NA2
      NA2  HNA2
      NA2   C11
      C11   C12
      C12  H12R
      C12  H12S
      C12   C13
      CA2   CA1
      CA1   HA1
      CA1   OA5
      CA1   OA1
      OA1    PA
       PA  OPA2
       PA  OPA3
       PA  OPA4
      OA5   CA5
      C13  H13R
      C11   O11
  [ impropers ]
      C11   C12   NA2   O11
      NA2   C11   CA2  HNA2
      C51   C52   NB2   O51
      NB2   C51   CB2  HNB2

; residue topologies from file toppar_c36_jul22/stream/lipid/toppar_all36_lipid_miscellaneous.str

[ DAPA ]
; 1,2-Diarachidonyl-Phosphatidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CEL1 -0.1500   6
      H5R     HEL1  0.1500   6
      C26     CEL1 -0.1500   7
      H6R     HEL1  0.1500   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CEL1 -0.1500   9
      H8R     HEL1  0.1500   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CTL2 -0.1800  11
     H10R     HAL2  0.0900  11
     H10S     HAL2  0.0900  11
     C211     CEL1 -0.1500  12
     H11R     HEL1  0.1500  12
     C212     CEL1 -0.1500  13
     H12R     HEL1  0.1500  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CEL1 -0.1500  15
     H14R     HEL1  0.1500  15
     C215     CEL1 -0.1500  16
     H15R     HEL1  0.1500  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL2 -0.1800  19
     H18R     HAL2  0.0900  19
     H18S     HAL2  0.0900  19
     C219     CTL2 -0.1800  20
     H19R     HAL2  0.0900  20
     H19S     HAL2  0.0900  20
     C220     CTL3 -0.2700  21
     H20R     HAL3  0.0900  21
     H20S     HAL3  0.0900  21
     H20T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CEL1 -0.1500  24
      H5X     HEL1  0.1500  24
      C36     CEL1 -0.1500  25
      H6X     HEL1  0.1500  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CEL1 -0.1500  27
      H8X     HEL1  0.1500  27
      C39     CEL1 -0.1500  28
      H9X     HEL1  0.1500  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CEL1 -0.1500  30
     H11X     HEL1  0.1500  30
     C312     CEL1 -0.1500  31
     H12X     HEL1  0.1500  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CEL1 -0.1500  33
     H14X     HEL1  0.1500  33
     C315     CEL1 -0.1500  34
     H15X     HEL1  0.1500  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL2 -0.1800  37
     H18X     HAL2  0.0900  37
     H18Y     HAL2  0.0900  37
     C319     CTL2 -0.1800  38
     H19X     HAL2  0.0900  38
     H19Y     HAL2  0.0900  38
     C320     CTL3 -0.2700  39
     H20X     HAL3  0.0900  39
     H20Y     HAL3  0.0900  39
     H20Z     HAL3  0.0900  39
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      C21   O21
      C21   C22
      C21   O22
      C22   C23
      C22   H2R
      C22   H2S
      C23   C24
      C23   H3R
      C23   H3S
      C24   C25
      C24   H4R
      C24   H4S
      C25   C26
      C25   H5R
      C26   C27
      C26   H6R
      C27   C28
      C27   H7R
      C27   H7S
      C28   C29
      C28   H8R
      C29  C210
      C29   H9R
     C210  C211
     C210  H10R
     C210  H10S
     C211  C212
     C211  H11R
     C212  C213
     C212  H12R
     C213  C214
     C213  H13R
     C213  H13S
     C214  C215
     C214  H14R
     C215  C216
     C215  H15R
     C216  C217
     C216  H16R
     C216  H16S
     C217  C218
     C217  H17R
     C217  H17S
     C218  C219
     C218  H18R
     C218  H18S
     C219  C220
     C219  H19R
     C219  H19S
     C220  H20T
     C220  H20R
     C220  H20S
      C31   O31
      C31   C32
      C31   O32
      C32   C33
      C32   H2X
      C32   H2Y
      C33   C34
      C33   H3X
      C33   H3Y
      C34   C35
      C34   H4X
      C34   H4Y
      C35   C36
      C35   H5X
      C36   C37
      C36   H6X
      C37   C38
      C37   H7X
      C37   H7Y
      C38   C39
      C38   H8X
      C39  C310
      C39   H9X
     C310  C311
     C310  H10X
     C310  H10Y
     C311  C312
     C311  H11X
     C312  C313
     C312  H12X
     C313  C314
     C313  H13X
     C313  H13Y
     C314  C315
     C314  H14X
     C315  C316
     C315  H15X
     C316  C317
     C316  H16X
     C316  H16Y
     C317  C318
     C317  H17X
     C317  H17Y
     C318  C319
     C318  H18X
     C318  H18Y
     C319  C320
     C319  H19X
     C319  H19Y
     C320  H20Z
     C320  H20X
     C320  H20Y
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DAPE ]
; 1,2-Diarachidonyl-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CEL1 -0.1500   7
      H5R     HEL1  0.1500   7
      C26     CEL1 -0.1500   8
      H6R     HEL1  0.1500   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CEL1 -0.1500  10
      H8R     HEL1  0.1500  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CEL1 -0.1500  17
     H15R     HEL1  0.1500  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CTL2 -0.1800  21
     H19R     HAL2  0.0900  21
     H19S     HAL2  0.0900  21
     C220     CTL3 -0.2700  22
     H20R     HAL3  0.0900  22
     H20S     HAL3  0.0900  22
     H20T     HAL3  0.0900  22
      C33     CTL2 -0.1800  23
      H3X     HAL2  0.0900  23
      H3Y     HAL2  0.0900  23
      C34     CTL2 -0.1800  24
      H4X     HAL2  0.0900  24
      H4Y     HAL2  0.0900  24
      C35     CEL1 -0.1500  25
      H5X     HEL1  0.1500  25
      C36     CEL1 -0.1500  26
      H6X     HEL1  0.1500  26
      C37     CTL2 -0.1800  27
      H7X     HAL2  0.0900  27
      H7Y     HAL2  0.0900  27
      C38     CEL1 -0.1500  28
      H8X     HEL1  0.1500  28
      C39     CEL1 -0.1500  29
      H9X     HEL1  0.1500  29
     C310     CTL2 -0.1800  30
     H10X     HAL2  0.0900  30
     H10Y     HAL2  0.0900  30
     C311     CEL1 -0.1500  31
     H11X     HEL1  0.1500  31
     C312     CEL1 -0.1500  32
     H12X     HEL1  0.1500  32
     C313     CTL2 -0.1800  33
     H13X     HAL2  0.0900  33
     H13Y     HAL2  0.0900  33
     C314     CEL1 -0.1500  34
     H14X     HEL1  0.1500  34
     C315     CEL1 -0.1500  35
     H15X     HEL1  0.1500  35
     C316     CTL2 -0.1800  36
     H16X     HAL2  0.0900  36
     H16Y     HAL2  0.0900  36
     C317     CTL2 -0.1800  37
     H17X     HAL2  0.0900  37
     H17Y     HAL2  0.0900  37
     C318     CTL2 -0.1800  38
     H18X     HAL2  0.0900  38
     H18Y     HAL2  0.0900  38
     C319     CTL2 -0.1800  39
     H19X     HAL2  0.0900  39
     H19Y     HAL2  0.0900  39
     C320     CTL3 -0.2700  40
     H20X     HAL3  0.0900  40
     H20Y     HAL3  0.0900  40
     H20Z     HAL3  0.0900  40
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      C21   O21
      C21   C22
      C21   O22
      C22   C23
      C22   H2R
      C22   H2S
      C23   C24
      C23   H3R
      C23   H3S
      C24   C25
      C24   H4R
      C24   H4S
      C25   C26
      C25   H5R
      C26   C27
      C26   H6R
      C27   C28
      C27   H7R
      C27   H7S
      C28   C29
      C28   H8R
      C29  C210
      C29   H9R
     C210  C211
     C210  H10R
     C210  H10S
     C211  C212
     C211  H11R
     C212  C213
     C212  H12R
     C213  C214
     C213  H13R
     C213  H13S
     C214  C215
     C214  H14R
     C215  C216
     C215  H15R
     C216  C217
     C216  H16R
     C216  H16S
     C217  C218
     C217  H17R
     C217  H17S
     C218  C219
     C218  H18R
     C218  H18S
     C219  C220
     C219  H19R
     C219  H19S
     C220  H20T
     C220  H20R
     C220  H20S
      C31   O31
      C31   C32
      C31   O32
      C32   C33
      C32   H2X
      C32   H2Y
      C33   C34
      C33   H3X
      C33   H3Y
      C34   C35
      C34   H4X
      C34   H4Y
      C35   C36
      C35   H5X
      C36   C37
      C36   H6X
      C37   C38
      C37   H7X
      C37   H7Y
      C38   C39
      C38   H8X
      C39  C310
      C39   H9X
     C310  C311
     C310  H10X
     C310  H10Y
     C311  C312
     C311  H11X
     C312  C313
     C312  H12X
     C313  C314
     C313  H13X
     C313  H13Y
     C314  C315
     C314  H14X
     C315  C316
     C315  H15X
     C316  C317
     C316  H16X
     C316  H16Y
     C317  C318
     C317  H17X
     C317  H17Y
     C318  C319
     C318  H18X
     C318  H18Y
     C319  C320
     C319  H19X
     C319  H19Y
     C320  H20Z
     C320  H20X
     C320  H20Y
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DAPG ]
; 1,2-Diarachidonyl-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CEL1 -0.1500   8
      H5R     HEL1  0.1500   8
      C26     CEL1 -0.1500   9
      H6R     HEL1  0.1500   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CEL1 -0.1500  11
      H8R     HEL1  0.1500  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CEL1 -0.1500  14
     H11R     HEL1  0.1500  14
     C212     CEL1 -0.1500  15
     H12R     HEL1  0.1500  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CEL1 -0.1500  17
     H14R     HEL1  0.1500  17
     C215     CEL1 -0.1500  18
     H15R     HEL1  0.1500  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CTL2 -0.1800  22
     H19R     HAL2  0.0900  22
     H19S     HAL2  0.0900  22
     C220     CTL3 -0.2700  23
     H20R     HAL3  0.0900  23
     H20S     HAL3  0.0900  23
     H20T     HAL3  0.0900  23
      C33     CTL2 -0.1800  24
      H3X     HAL2  0.0900  24
      H3Y     HAL2  0.0900  24
      C34     CTL2 -0.1800  25
      H4X     HAL2  0.0900  25
      H4Y     HAL2  0.0900  25
      C35     CEL1 -0.1500  26
      H5X     HEL1  0.1500  26
      C36     CEL1 -0.1500  27
      H6X     HEL1  0.1500  27
      C37     CTL2 -0.1800  28
      H7X     HAL2  0.0900  28
      H7Y     HAL2  0.0900  28
      C38     CEL1 -0.1500  29
      H8X     HEL1  0.1500  29
      C39     CEL1 -0.1500  30
      H9X     HEL1  0.1500  30
     C310     CTL2 -0.1800  31
     H10X     HAL2  0.0900  31
     H10Y     HAL2  0.0900  31
     C311     CEL1 -0.1500  32
     H11X     HEL1  0.1500  32
     C312     CEL1 -0.1500  33
     H12X     HEL1  0.1500  33
     C313     CTL2 -0.1800  34
     H13X     HAL2  0.0900  34
     H13Y     HAL2  0.0900  34
     C314     CEL1 -0.1500  35
     H14X     HEL1  0.1500  35
     C315     CEL1 -0.1500  36
     H15X     HEL1  0.1500  36
     C316     CTL2 -0.1800  37
     H16X     HAL2  0.0900  37
     H16Y     HAL2  0.0900  37
     C317     CTL2 -0.1800  38
     H17X     HAL2  0.0900  38
     H17Y     HAL2  0.0900  38
     C318     CTL2 -0.1800  39
     H18X     HAL2  0.0900  39
     H18Y     HAL2  0.0900  39
     C319     CTL2 -0.1800  40
     H19X     HAL2  0.0900  40
     H19Y     HAL2  0.0900  40
     C320     CTL3 -0.2700  41
     H20X     HAL3  0.0900  41
     H20Y     HAL3  0.0900  41
     H20Z     HAL3  0.0900  41
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      C21   O21
      C21   C22
      C21   O22
      C22   C23
      C22   H2R
      C22   H2S
      C23   C24
      C23   H3R
      C23   H3S
      C24   C25
      C24   H4R
      C24   H4S
      C25   C26
      C25   H5R
      C26   C27
      C26   H6R
      C27   C28
      C27   H7R
      C27   H7S
      C28   C29
      C28   H8R
      C29  C210
      C29   H9R
     C210  C211
     C210  H10R
     C210  H10S
     C211  C212
     C211  H11R
     C212  C213
     C212  H12R
     C213  C214
     C213  H13R
     C213  H13S
     C214  C215
     C214  H14R
     C215  C216
     C215  H15R
     C216  C217
     C216  H16R
     C216  H16S
     C217  C218
     C217  H17R
     C217  H17S
     C218  C219
     C218  H18R
     C218  H18S
     C219  C220
     C219  H19R
     C219  H19S
     C220  H20T
     C220  H20R
     C220  H20S
      C31   O31
      C31   C32
      C31   O32
      C32   C33
      C32   H2X
      C32   H2Y
      C33   C34
      C33   H3X
      C33   H3Y
      C34   C35
      C34   H4X
      C34   H4Y
      C35   C36
      C35   H5X
      C36   C37
      C36   H6X
      C37   C38
      C37   H7X
      C37   H7Y
      C38   C39
      C38   H8X
      C39  C310
      C39   H9X
     C310  C311
     C310  H10X
     C310  H10Y
     C311  C312
     C311  H11X
     C312  C313
     C312  H12X
     C313  C314
     C313  H13X
     C313  H13Y
     C314  C315
     C314  H14X
     C315  C316
     C315  H15X
     C316  C317
     C316  H16X
     C316  H16Y
     C317  C318
     C317  H17X
     C317  H17Y
     C318  C319
     C318  H18X
     C318  H18Y
     C319  C320
     C319  H19X
     C319  H19Y
     C320  H20Z
     C320  H20X
     C320  H20Y
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DAPS ]
; 1,2-Diarachidonyl-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CEL1 -0.1500   8
      H5R     HEL1  0.1500   8
      C26     CEL1 -0.1500   9
      H6R     HEL1  0.1500   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CEL1 -0.1500  11
      H8R     HEL1  0.1500  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CEL1 -0.1500  14
     H11R     HEL1  0.1500  14
     C212     CEL1 -0.1500  15
     H12R     HEL1  0.1500  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CEL1 -0.1500  17
     H14R     HEL1  0.1500  17
     C215     CEL1 -0.1500  18
     H15R     HEL1  0.1500  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CTL2 -0.1800  22
     H19R     HAL2  0.0900  22
     H19S     HAL2  0.0900  22
     C220     CTL3 -0.2700  23
     H20R     HAL3  0.0900  23
     H20S     HAL3  0.0900  23
     H20T     HAL3  0.0900  23
      C33     CTL2 -0.1800  24
      H3X     HAL2  0.0900  24
      H3Y     HAL2  0.0900  24
      C34     CTL2 -0.1800  25
      H4X     HAL2  0.0900  25
      H4Y     HAL2  0.0900  25
      C35     CEL1 -0.1500  26
      H5X     HEL1  0.1500  26
      C36     CEL1 -0.1500  27
      H6X     HEL1  0.1500  27
      C37     CTL2 -0.1800  28
      H7X     HAL2  0.0900  28
      H7Y     HAL2  0.0900  28
      C38     CEL1 -0.1500  29
      H8X     HEL1  0.1500  29
      C39     CEL1 -0.1500  30
      H9X     HEL1  0.1500  30
     C310     CTL2 -0.1800  31
     H10X     HAL2  0.0900  31
     H10Y     HAL2  0.0900  31
     C311     CEL1 -0.1500  32
     H11X     HEL1  0.1500  32
     C312     CEL1 -0.1500  33
     H12X     HEL1  0.1500  33
     C313     CTL2 -0.1800  34
     H13X     HAL2  0.0900  34
     H13Y     HAL2  0.0900  34
     C314     CEL1 -0.1500  35
     H14X     HEL1  0.1500  35
     C315     CEL1 -0.1500  36
     H15X     HEL1  0.1500  36
     C316     CTL2 -0.1800  37
     H16X     HAL2  0.0900  37
     H16Y     HAL2  0.0900  37
     C317     CTL2 -0.1800  38
     H17X     HAL2  0.0900  38
     H17Y     HAL2  0.0900  38
     C318     CTL2 -0.1800  39
     H18X     HAL2  0.0900  39
     H18Y     HAL2  0.0900  39
     C319     CTL2 -0.1800  40
     H19X     HAL2  0.0900  40
     H19Y     HAL2  0.0900  40
     C320     CTL3 -0.2700  41
     H20X     HAL3  0.0900  41
     H20Y     HAL3  0.0900  41
     H20Z     HAL3  0.0900  41
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      C21   O21
      C21   C22
      C21   O22
      C22   C23
      C22   H2R
      C22   H2S
      C23   C24
      C23   H3R
      C23   H3S
      C24   C25
      C24   H4R
      C24   H4S
      C25   C26
      C25   H5R
      C26   C27
      C26   H6R
      C27   C28
      C27   H7R
      C27   H7S
      C28   C29
      C28   H8R
      C29  C210
      C29   H9R
     C210  C211
     C210  H10R
     C210  H10S
     C211  C212
     C211  H11R
     C212  C213
     C212  H12R
     C213  C214
     C213  H13R
     C213  H13S
     C214  C215
     C214  H14R
     C215  C216
     C215  H15R
     C216  C217
     C216  H16R
     C216  H16S
     C217  C218
     C217  H17R
     C217  H17S
     C218  C219
     C218  H18R
     C218  H18S
     C219  C220
     C219  H19R
     C219  H19S
     C220  H20T
     C220  H20R
     C220  H20S
      C31   O31
      C31   C32
      C31   O32
      C32   C33
      C32   H2X
      C32   H2Y
      C33   C34
      C33   H3X
      C33   H3Y
      C34   C35
      C34   H4X
      C34   H4Y
      C35   C36
      C35   H5X
      C36   C37
      C36   H6X
      C37   C38
      C37   H7X
      C37   H7Y
      C38   C39
      C38   H8X
      C39  C310
      C39   H9X
     C310  C311
     C310  H10X
     C310  H10Y
     C311  C312
     C311  H11X
     C312  C313
     C312  H12X
     C313  C314
     C313  H13X
     C313  H13Y
     C314  C315
     C314  H14X
     C315  C316
     C315  H15X
     C316  C317
     C316  H16X
     C316  H16Y
     C317  C318
     C317  H17X
     C317  H17Y
     C318  C319
     C318  H18X
     C318  H18Y
     C319  C320
     C319  H19X
     C319  H19Y
     C320  H20Z
     C320  H20X
     C320  H20Y
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ DCPC ]
; 1,2 diundecanoyl-D-glycero-3-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL3 -0.2700  13
     H11R     HAL3  0.0900  13
     H11S     HAL3  0.0900  13
     H11T     HAL3  0.0900  13
      C33     CTL2 -0.1800  14
      H3X     HAL2  0.0900  14
      H3Y     HAL2  0.0900  14
      C34     CTL2 -0.1800  15
      H4X     HAL2  0.0900  15
      H4Y     HAL2  0.0900  15
      C35     CTL2 -0.1800  16
      H5X     HAL2  0.0900  16
      H5Y     HAL2  0.0900  16
      C36     CTL2 -0.1800  17
      H6X     HAL2  0.0900  17
      H6Y     HAL2  0.0900  17
      C37     CTL2 -0.1800  18
      H7X     HAL2  0.0900  18
      H7Y     HAL2  0.0900  18
      C38     CTL2 -0.1800  19
      H8X     HAL2  0.0900  19
      H8Y     HAL2  0.0900  19
      C39     CTL2 -0.1800  20
      H9X     HAL2  0.0900  20
      H9Y     HAL2  0.0900  20
     C310     CTL2 -0.1800  21
     H10X     HAL2  0.0900  21
     H10Y     HAL2  0.0900  21
     C311     CTL3 -0.2700  22
     H11X     HAL3  0.0900  22
     H11Y     HAL3  0.0900  22
     H11Z     HAL3  0.0900  22
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  H11T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  H11Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DDOPC ]
; 1-Docosahexaenoyl-2-Docosahexaenoyl-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CEL1 -0.1500   6
      H4R     HEL1  0.1500   6
      C25     CEL1 -0.1500   7
      H5R     HEL1  0.1500   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CEL1 -0.1500   9
      H7R     HEL1  0.1500   9
      C28     CEL1 -0.1500  10
      H8R     HEL1  0.1500  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CEL1 -0.1500  18
     H16R     HEL1  0.1500  18
     C217     CEL1 -0.1500  19
     H17R     HEL1  0.1500  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CEL1 -0.1500  21
     H19R     HEL1  0.1500  21
     C220     CEL1 -0.1500  22
     H20R     HEL1  0.1500  22
     C221     CTL2 -0.1800  23
     H21R     HAL2  0.0900  23
     H21S     HAL2  0.0900  23
     C222     CTL3 -0.2700  24
     H22R     HAL3  0.0900  24
     H22S     HAL3  0.0900  24
     H22T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CEL1 -0.1500  26
      H4X     HEL1  0.1500  26
      C35     CEL1 -0.1500  27
      H5X     HEL1  0.1500  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CEL1 -0.1500  29
      H7X     HEL1  0.1500  29
      C38     CEL1 -0.1500  30
      H8X     HEL1  0.1500  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CEL1 -0.1500  32
     H10X     HEL1  0.1500  32
     C311     CEL1 -0.1500  33
     H11X     HEL1  0.1500  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CEL1 -0.1500  35
     H13X     HEL1  0.1500  35
     C314     CEL1 -0.1500  36
     H14X     HEL1  0.1500  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CEL1 -0.1500  38
     H16X     HEL1  0.1500  38
     C317     CEL1 -0.1500  39
     H17X     HEL1  0.1500  39
     C318     CTL2 -0.1800  40
     H18X     HAL2  0.0900  40
     H18Y     HAL2  0.0900  40
     C319     CEL1 -0.1500  41
     H19X     HEL1  0.1500  41
     C320     CEL1 -0.1500  42
     H20X     HEL1  0.1500  42
     C321     CTL2 -0.1800  43
     H21X     HAL2  0.0900  43
     H21Y     HAL2  0.0900  43
     C322     CTL3 -0.2700  44
     H22X     HAL3  0.0900  44
     H22Y     HAL3  0.0900  44
     H22Z     HAL3  0.0900  44
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  C220
     C220  H20R
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   C35
      C35   H5X
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   C38
      C38   H8X
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  C317
     C317  H17X
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  C320
     C320  H20X
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  H22Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DDOPE ]
; 1-Docosahexaenoyl-2-Docosahexaenoyl-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CEL1 -0.1500   6
      H4R     HEL1  0.1500   6
      C25     CEL1 -0.1500   7
      H5R     HEL1  0.1500   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CEL1 -0.1500   9
      H7R     HEL1  0.1500   9
      C28     CEL1 -0.1500  10
      H8R     HEL1  0.1500  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CEL1 -0.1500  18
     H16R     HEL1  0.1500  18
     C217     CEL1 -0.1500  19
     H17R     HEL1  0.1500  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CEL1 -0.1500  21
     H19R     HEL1  0.1500  21
     C220     CEL1 -0.1500  22
     H20R     HEL1  0.1500  22
     C221     CTL2 -0.1800  23
     H21R     HAL2  0.0900  23
     H21S     HAL2  0.0900  23
     C222     CTL3 -0.2700  24
     H22R     HAL3  0.0900  24
     H22S     HAL3  0.0900  24
     H22T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CEL1 -0.1500  26
      H4X     HEL1  0.1500  26
      C35     CEL1 -0.1500  27
      H5X     HEL1  0.1500  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CEL1 -0.1500  29
      H7X     HEL1  0.1500  29
      C38     CEL1 -0.1500  30
      H8X     HEL1  0.1500  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CEL1 -0.1500  32
     H10X     HEL1  0.1500  32
     C311     CEL1 -0.1500  33
     H11X     HEL1  0.1500  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CEL1 -0.1500  35
     H13X     HEL1  0.1500  35
     C314     CEL1 -0.1500  36
     H14X     HEL1  0.1500  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CEL1 -0.1500  38
     H16X     HEL1  0.1500  38
     C317     CEL1 -0.1500  39
     H17X     HEL1  0.1500  39
     C318     CTL2 -0.1800  40
     H18X     HAL2  0.0900  40
     H18Y     HAL2  0.0900  40
     C319     CEL1 -0.1500  41
     H19X     HEL1  0.1500  41
     C320     CEL1 -0.1500  42
     H20X     HEL1  0.1500  42
     C321     CTL2 -0.1800  43
     H21X     HAL2  0.0900  43
     H21Y     HAL2  0.0900  43
     C322     CTL3 -0.2700  44
     H22X     HAL3  0.0900  44
     H22Y     HAL3  0.0900  44
     H22Z     HAL3  0.0900  44
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  C220
     C220  H20R
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   C35
      C35   H5X
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   C38
      C38   H8X
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  C317
     C317  H17X
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  C320
     C320  H20X
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  H22Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DDOPS ]
; 1-Docosahexaenoyl-2-Docosahexaenoyl-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CEL1 -0.1500   7
      H4R     HEL1  0.1500   7
      C25     CEL1 -0.1500   8
      H5R     HEL1  0.1500   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CEL1 -0.1500  10
      H7R     HEL1  0.1500  10
      C28     CEL1 -0.1500  11
      H8R     HEL1  0.1500  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CEL1 -0.1500  14
     H11R     HEL1  0.1500  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CEL1 -0.1500  16
     H13R     HEL1  0.1500  16
     C214     CEL1 -0.1500  17
     H14R     HEL1  0.1500  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CEL1 -0.1500  19
     H16R     HEL1  0.1500  19
     C217     CEL1 -0.1500  20
     H17R     HEL1  0.1500  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CEL1 -0.1500  22
     H19R     HEL1  0.1500  22
     C220     CEL1 -0.1500  23
     H20R     HEL1  0.1500  23
     C221     CTL2 -0.1800  24
     H21R     HAL2  0.0900  24
     H21S     HAL2  0.0900  24
     C222     CTL3 -0.2700  25
     H22R     HAL3  0.0900  25
     H22S     HAL3  0.0900  25
     H22T     HAL3  0.0900  25
      C33     CTL2 -0.1800  26
      H3X     HAL2  0.0900  26
      H3Y     HAL2  0.0900  26
      C34     CEL1 -0.1500  27
      H4X     HEL1  0.1500  27
      C35     CEL1 -0.1500  28
      H5X     HEL1  0.1500  28
      C36     CTL2 -0.1800  29
      H6X     HAL2  0.0900  29
      H6Y     HAL2  0.0900  29
      C37     CEL1 -0.1500  30
      H7X     HEL1  0.1500  30
      C38     CEL1 -0.1500  31
      H8X     HEL1  0.1500  31
      C39     CTL2 -0.1800  32
      H9X     HAL2  0.0900  32
      H9Y     HAL2  0.0900  32
     C310     CEL1 -0.1500  33
     H10X     HEL1  0.1500  33
     C311     CEL1 -0.1500  34
     H11X     HEL1  0.1500  34
     C312     CTL2 -0.1800  35
     H12X     HAL2  0.0900  35
     H12Y     HAL2  0.0900  35
     C313     CEL1 -0.1500  36
     H13X     HEL1  0.1500  36
     C314     CEL1 -0.1500  37
     H14X     HEL1  0.1500  37
     C315     CTL2 -0.1800  38
     H15X     HAL2  0.0900  38
     H15Y     HAL2  0.0900  38
     C316     CEL1 -0.1500  39
     H16X     HEL1  0.1500  39
     C317     CEL1 -0.1500  40
     H17X     HEL1  0.1500  40
     C318     CTL2 -0.1800  41
     H18X     HAL2  0.0900  41
     H18Y     HAL2  0.0900  41
     C319     CEL1 -0.1500  42
     H19X     HEL1  0.1500  42
     C320     CEL1 -0.1500  43
     H20X     HEL1  0.1500  43
     C321     CTL2 -0.1800  44
     H21X     HAL2  0.0900  44
     H21Y     HAL2  0.0900  44
     C322     CTL3 -0.2700  45
     H22X     HAL3  0.0900  45
     H22Y     HAL3  0.0900  45
     H22Z     HAL3  0.0900  45
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  C220
     C220  H20R
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   C35
      C35   H5X
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   C38
      C38   H8X
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  C317
     C317  H17X
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  C320
     C320  H20X
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  H22Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ DDPC ]
; 1,2 didecanoyl-D-glycero-3-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL3 -0.2700  12
     H10R     HAL3  0.0900  12
     H10S     HAL3  0.0900  12
     H10T     HAL3  0.0900  12
      C33     CTL2 -0.1800  13
      H3X     HAL2  0.0900  13
      H3Y     HAL2  0.0900  13
      C34     CTL2 -0.1800  14
      H4X     HAL2  0.0900  14
      H4Y     HAL2  0.0900  14
      C35     CTL2 -0.1800  15
      H5X     HAL2  0.0900  15
      H5Y     HAL2  0.0900  15
      C36     CTL2 -0.1800  16
      H6X     HAL2  0.0900  16
      H6Y     HAL2  0.0900  16
      C37     CTL2 -0.1800  17
      H7X     HAL2  0.0900  17
      H7Y     HAL2  0.0900  17
      C38     CTL2 -0.1800  18
      H8X     HAL2  0.0900  18
      H8Y     HAL2  0.0900  18
      C39     CTL2 -0.1800  19
      H9X     HAL2  0.0900  19
      H9Y     HAL2  0.0900  19
     C310     CTL3 -0.2700  20
     H10X     HAL3  0.0900  20
     H10Y     HAL3  0.0900  20
     H10Z     HAL3  0.0900  20
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  H10T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  H10Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DEPA ]
; !! di-erucic-phosphatidic acid (diC22:1)
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
     C210     CTL2 -0.1800  11
     H10R     HAL2  0.0900  11
     H10S     HAL2  0.0900  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CEL1 -0.1500  14
     H13R     HEL1  0.1500  14
     C214     CEL1 -0.1500  15
     H14R     HEL1  0.1500  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL2 -0.1800  19
     H18R     HAL2  0.0900  19
     H18S     HAL2  0.0900  19
     C219     CTL2 -0.1800  20
     H19R     HAL2  0.0900  20
     H19S     HAL2  0.0900  20
     C220     CTL2 -0.1800  21
     H20R     HAL2  0.0900  21
     H20S     HAL2  0.0900  21
     C221     CTL2 -0.1800  22
     H21R     HAL2  0.0900  22
     H21S     HAL2  0.0900  22
     C222     CTL3 -0.2700  23
     H22R     HAL3  0.0900  23
     H22S     HAL3  0.0900  23
     H22T     HAL3  0.0900  23
      C33     CTL2 -0.1800  24
      H3X     HAL2  0.0900  24
      H3Y     HAL2  0.0900  24
      C34     CTL2 -0.1800  25
      H4X     HAL2  0.0900  25
      H4Y     HAL2  0.0900  25
      C35     CTL2 -0.1800  26
      H5X     HAL2  0.0900  26
      H5Y     HAL2  0.0900  26
      C36     CTL2 -0.1800  27
      H6X     HAL2  0.0900  27
      H6Y     HAL2  0.0900  27
      C37     CTL2 -0.1800  28
      H7X     HAL2  0.0900  28
      H7Y     HAL2  0.0900  28
      C38     CTL2 -0.1800  29
      H8X     HAL2  0.0900  29
      H8Y     HAL2  0.0900  29
      C39     CTL2 -0.1800  30
      H9X     HAL2  0.0900  30
      H9Y     HAL2  0.0900  30
     C310     CTL2 -0.1800  31
     H10X     HAL2  0.0900  31
     H10Y     HAL2  0.0900  31
     C311     CTL2 -0.1800  32
     H11X     HAL2  0.0900  32
     H11Y     HAL2  0.0900  32
     C312     CTL2 -0.1800  33
     H12X     HAL2  0.0900  33
     H12Y     HAL2  0.0900  33
     C313     CEL1 -0.1500  34
     H13X     HEL1  0.1500  34
     C314     CEL1 -0.1500  35
     H14X     HEL1  0.1500  35
     C315     CTL2 -0.1800  36
     H15X     HAL2  0.0900  36
     H15Y     HAL2  0.0900  36
     C316     CTL2 -0.1800  37
     H16X     HAL2  0.0900  37
     H16Y     HAL2  0.0900  37
     C317     CTL2 -0.1800  38
     H17X     HAL2  0.0900  38
     H17Y     HAL2  0.0900  38
     C318     CTL2 -0.1800  39
     H18X     HAL2  0.0900  39
     H18Y     HAL2  0.0900  39
     C319     CTL2 -0.1800  40
     H19X     HAL2  0.0900  40
     H19Y     HAL2  0.0900  40
     C320     CTL2 -0.1800  41
     H20X     HAL2  0.0900  41
     H20Y     HAL2  0.0900  41
     C321     CTL2 -0.1800  42
     H21X     HAL2  0.0900  42
     H21Y     HAL2  0.0900  42
     C322     CTL3 -0.2700  43
     H22X     HAL3  0.0900  43
     H22Y     HAL3  0.0900  43
     H22Z     HAL3  0.0900  43
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  H22Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DEPC ]
; !! di-erucic-phosphatidylcholine (diC22:1)
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CTL2 -0.1800  21
     H19R     HAL2  0.0900  21
     H19S     HAL2  0.0900  21
     C220     CTL2 -0.1800  22
     H20R     HAL2  0.0900  22
     H20S     HAL2  0.0900  22
     C221     CTL2 -0.1800  23
     H21R     HAL2  0.0900  23
     H21S     HAL2  0.0900  23
     C222     CTL3 -0.2700  24
     H22R     HAL3  0.0900  24
     H22S     HAL3  0.0900  24
     H22T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CEL1 -0.1500  35
     H13X     HEL1  0.1500  35
     C314     CEL1 -0.1500  36
     H14X     HEL1  0.1500  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL2 -0.1800  38
     H16X     HAL2  0.0900  38
     H16Y     HAL2  0.0900  38
     C317     CTL2 -0.1800  39
     H17X     HAL2  0.0900  39
     H17Y     HAL2  0.0900  39
     C318     CTL2 -0.1800  40
     H18X     HAL2  0.0900  40
     H18Y     HAL2  0.0900  40
     C319     CTL2 -0.1800  41
     H19X     HAL2  0.0900  41
     H19Y     HAL2  0.0900  41
     C320     CTL2 -0.1800  42
     H20X     HAL2  0.0900  42
     H20Y     HAL2  0.0900  42
     C321     CTL2 -0.1800  43
     H21X     HAL2  0.0900  43
     H21Y     HAL2  0.0900  43
     C322     CTL3 -0.2700  44
     H22X     HAL3  0.0900  44
     H22Y     HAL3  0.0900  44
     H22Z     HAL3  0.0900  44
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  H22Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DEPE ]
; !! di-erucic-phosphatidylethanolamine (diC22:1)
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CTL2 -0.1800  21
     H19R     HAL2  0.0900  21
     H19S     HAL2  0.0900  21
     C220     CTL2 -0.1800  22
     H20R     HAL2  0.0900  22
     H20S     HAL2  0.0900  22
     C221     CTL2 -0.1800  23
     H21R     HAL2  0.0900  23
     H21S     HAL2  0.0900  23
     C222     CTL3 -0.2700  24
     H22R     HAL3  0.0900  24
     H22S     HAL3  0.0900  24
     H22T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CEL1 -0.1500  35
     H13X     HEL1  0.1500  35
     C314     CEL1 -0.1500  36
     H14X     HEL1  0.1500  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL2 -0.1800  38
     H16X     HAL2  0.0900  38
     H16Y     HAL2  0.0900  38
     C317     CTL2 -0.1800  39
     H17X     HAL2  0.0900  39
     H17Y     HAL2  0.0900  39
     C318     CTL2 -0.1800  40
     H18X     HAL2  0.0900  40
     H18Y     HAL2  0.0900  40
     C319     CTL2 -0.1800  41
     H19X     HAL2  0.0900  41
     H19Y     HAL2  0.0900  41
     C320     CTL2 -0.1800  42
     H20X     HAL2  0.0900  42
     H20Y     HAL2  0.0900  42
     C321     CTL2 -0.1800  43
     H21X     HAL2  0.0900  43
     H21Y     HAL2  0.0900  43
     C322     CTL3 -0.2700  44
     H22X     HAL3  0.0900  44
     H22Y     HAL3  0.0900  44
     H22Z     HAL3  0.0900  44
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  H22Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DEPG ]
; !! di-erucic-phosphatidylglycerol (diC22:1)
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CEL1 -0.1500  16
     H13R     HEL1  0.1500  16
     C214     CEL1 -0.1500  17
     H14R     HEL1  0.1500  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CTL2 -0.1800  22
     H19R     HAL2  0.0900  22
     H19S     HAL2  0.0900  22
     C220     CTL2 -0.1800  23
     H20R     HAL2  0.0900  23
     H20S     HAL2  0.0900  23
     C221     CTL2 -0.1800  24
     H21R     HAL2  0.0900  24
     H21S     HAL2  0.0900  24
     C222     CTL3 -0.2700  25
     H22R     HAL3  0.0900  25
     H22S     HAL3  0.0900  25
     H22T     HAL3  0.0900  25
      C33     CTL2 -0.1800  26
      H3X     HAL2  0.0900  26
      H3Y     HAL2  0.0900  26
      C34     CTL2 -0.1800  27
      H4X     HAL2  0.0900  27
      H4Y     HAL2  0.0900  27
      C35     CTL2 -0.1800  28
      H5X     HAL2  0.0900  28
      H5Y     HAL2  0.0900  28
      C36     CTL2 -0.1800  29
      H6X     HAL2  0.0900  29
      H6Y     HAL2  0.0900  29
      C37     CTL2 -0.1800  30
      H7X     HAL2  0.0900  30
      H7Y     HAL2  0.0900  30
      C38     CTL2 -0.1800  31
      H8X     HAL2  0.0900  31
      H8Y     HAL2  0.0900  31
      C39     CTL2 -0.1800  32
      H9X     HAL2  0.0900  32
      H9Y     HAL2  0.0900  32
     C310     CTL2 -0.1800  33
     H10X     HAL2  0.0900  33
     H10Y     HAL2  0.0900  33
     C311     CTL2 -0.1800  34
     H11X     HAL2  0.0900  34
     H11Y     HAL2  0.0900  34
     C312     CTL2 -0.1800  35
     H12X     HAL2  0.0900  35
     H12Y     HAL2  0.0900  35
     C313     CEL1 -0.1500  36
     H13X     HEL1  0.1500  36
     C314     CEL1 -0.1500  37
     H14X     HEL1  0.1500  37
     C315     CTL2 -0.1800  38
     H15X     HAL2  0.0900  38
     H15Y     HAL2  0.0900  38
     C316     CTL2 -0.1800  39
     H16X     HAL2  0.0900  39
     H16Y     HAL2  0.0900  39
     C317     CTL2 -0.1800  40
     H17X     HAL2  0.0900  40
     H17Y     HAL2  0.0900  40
     C318     CTL2 -0.1800  41
     H18X     HAL2  0.0900  41
     H18Y     HAL2  0.0900  41
     C319     CTL2 -0.1800  42
     H19X     HAL2  0.0900  42
     H19Y     HAL2  0.0900  42
     C320     CTL2 -0.1800  43
     H20X     HAL2  0.0900  43
     H20Y     HAL2  0.0900  43
     C321     CTL2 -0.1800  44
     H21X     HAL2  0.0900  44
     H21Y     HAL2  0.0900  44
     C322     CTL3 -0.2700  45
     H22X     HAL3  0.0900  45
     H22Y     HAL3  0.0900  45
     H22Z     HAL3  0.0900  45
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  H22Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DEPS ]
; !! di-erucic-phosphatidylserine (diC22:1)
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CEL1 -0.1500  16
     H13R     HEL1  0.1500  16
     C214     CEL1 -0.1500  17
     H14R     HEL1  0.1500  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CTL2 -0.1800  22
     H19R     HAL2  0.0900  22
     H19S     HAL2  0.0900  22
     C220     CTL2 -0.1800  23
     H20R     HAL2  0.0900  23
     H20S     HAL2  0.0900  23
     C221     CTL2 -0.1800  24
     H21R     HAL2  0.0900  24
     H21S     HAL2  0.0900  24
     C222     CTL3 -0.2700  25
     H22R     HAL3  0.0900  25
     H22S     HAL3  0.0900  25
     H22T     HAL3  0.0900  25
      C33     CTL2 -0.1800  26
      H3X     HAL2  0.0900  26
      H3Y     HAL2  0.0900  26
      C34     CTL2 -0.1800  27
      H4X     HAL2  0.0900  27
      H4Y     HAL2  0.0900  27
      C35     CTL2 -0.1800  28
      H5X     HAL2  0.0900  28
      H5Y     HAL2  0.0900  28
      C36     CTL2 -0.1800  29
      H6X     HAL2  0.0900  29
      H6Y     HAL2  0.0900  29
      C37     CTL2 -0.1800  30
      H7X     HAL2  0.0900  30
      H7Y     HAL2  0.0900  30
      C38     CTL2 -0.1800  31
      H8X     HAL2  0.0900  31
      H8Y     HAL2  0.0900  31
      C39     CTL2 -0.1800  32
      H9X     HAL2  0.0900  32
      H9Y     HAL2  0.0900  32
     C310     CTL2 -0.1800  33
     H10X     HAL2  0.0900  33
     H10Y     HAL2  0.0900  33
     C311     CTL2 -0.1800  34
     H11X     HAL2  0.0900  34
     H11Y     HAL2  0.0900  34
     C312     CTL2 -0.1800  35
     H12X     HAL2  0.0900  35
     H12Y     HAL2  0.0900  35
     C313     CEL1 -0.1500  36
     H13X     HEL1  0.1500  36
     C314     CEL1 -0.1500  37
     H14X     HEL1  0.1500  37
     C315     CTL2 -0.1800  38
     H15X     HAL2  0.0900  38
     H15Y     HAL2  0.0900  38
     C316     CTL2 -0.1800  39
     H16X     HAL2  0.0900  39
     H16Y     HAL2  0.0900  39
     C317     CTL2 -0.1800  40
     H17X     HAL2  0.0900  40
     H17Y     HAL2  0.0900  40
     C318     CTL2 -0.1800  41
     H18X     HAL2  0.0900  41
     H18Y     HAL2  0.0900  41
     C319     CTL2 -0.1800  42
     H19X     HAL2  0.0900  42
     H19Y     HAL2  0.0900  42
     C320     CTL2 -0.1800  43
     H20X     HAL2  0.0900  43
     H20Y     HAL2  0.0900  43
     C321     CTL2 -0.1800  44
     H21X     HAL2  0.0900  44
     H21Y     HAL2  0.0900  44
     C322     CTL3 -0.2700  45
     H22X     HAL3  0.0900  45
     H22Y     HAL3  0.0900  45
     H22Z     HAL3  0.0900  45
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  H22Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ DGPA ]
; di-gadoleic-phosphatidic acid (diC20:1)
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
     C210     CTL2 -0.1800  11
     H10R     HAL2  0.0900  11
     H10S     HAL2  0.0900  11
     C211     CEL1 -0.1500  12
     H11R     HEL1  0.1500  12
     C212     CEL1 -0.1500  13
     H12R     HEL1  0.1500  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL2 -0.1800  19
     H18R     HAL2  0.0900  19
     H18S     HAL2  0.0900  19
     C219     CTL2 -0.1800  20
     H19R     HAL2  0.0900  20
     H19S     HAL2  0.0900  20
     C220     CTL3 -0.2700  21
     H20R     HAL3  0.0900  21
     H20S     HAL3  0.0900  21
     H20T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CEL1 -0.1500  30
     H11X     HEL1  0.1500  30
     C312     CEL1 -0.1500  31
     H12X     HEL1  0.1500  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL2 -0.1800  37
     H18X     HAL2  0.0900  37
     H18Y     HAL2  0.0900  37
     C319     CTL2 -0.1800  38
     H19X     HAL2  0.0900  38
     H19Y     HAL2  0.0900  38
     C320     CTL3 -0.2700  39
     H20X     HAL3  0.0900  39
     H20Y     HAL3  0.0900  39
     H20Z     HAL3  0.0900  39
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  H20Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DGPC ]
; di-gadoleic-phosphatidylcholine (diC20:1)
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CTL2 -0.1800  21
     H19R     HAL2  0.0900  21
     H19S     HAL2  0.0900  21
     C220     CTL3 -0.2700  22
     H20R     HAL3  0.0900  22
     H20S     HAL3  0.0900  22
     H20T     HAL3  0.0900  22
      C33     CTL2 -0.1800  23
      H3X     HAL2  0.0900  23
      H3Y     HAL2  0.0900  23
      C34     CTL2 -0.1800  24
      H4X     HAL2  0.0900  24
      H4Y     HAL2  0.0900  24
      C35     CTL2 -0.1800  25
      H5X     HAL2  0.0900  25
      H5Y     HAL2  0.0900  25
      C36     CTL2 -0.1800  26
      H6X     HAL2  0.0900  26
      H6Y     HAL2  0.0900  26
      C37     CTL2 -0.1800  27
      H7X     HAL2  0.0900  27
      H7Y     HAL2  0.0900  27
      C38     CTL2 -0.1800  28
      H8X     HAL2  0.0900  28
      H8Y     HAL2  0.0900  28
      C39     CTL2 -0.1800  29
      H9X     HAL2  0.0900  29
      H9Y     HAL2  0.0900  29
     C310     CTL2 -0.1800  30
     H10X     HAL2  0.0900  30
     H10Y     HAL2  0.0900  30
     C311     CEL1 -0.1500  31
     H11X     HEL1  0.1500  31
     C312     CEL1 -0.1500  32
     H12X     HEL1  0.1500  32
     C313     CTL2 -0.1800  33
     H13X     HAL2  0.0900  33
     H13Y     HAL2  0.0900  33
     C314     CTL2 -0.1800  34
     H14X     HAL2  0.0900  34
     H14Y     HAL2  0.0900  34
     C315     CTL2 -0.1800  35
     H15X     HAL2  0.0900  35
     H15Y     HAL2  0.0900  35
     C316     CTL2 -0.1800  36
     H16X     HAL2  0.0900  36
     H16Y     HAL2  0.0900  36
     C317     CTL2 -0.1800  37
     H17X     HAL2  0.0900  37
     H17Y     HAL2  0.0900  37
     C318     CTL2 -0.1800  38
     H18X     HAL2  0.0900  38
     H18Y     HAL2  0.0900  38
     C319     CTL2 -0.1800  39
     H19X     HAL2  0.0900  39
     H19Y     HAL2  0.0900  39
     C320     CTL3 -0.2700  40
     H20X     HAL3  0.0900  40
     H20Y     HAL3  0.0900  40
     H20Z     HAL3  0.0900  40
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  H20Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DGPE ]
; di-gadoleic-phosphatidylethanolamine (diC20:1)
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CTL2 -0.1800  21
     H19R     HAL2  0.0900  21
     H19S     HAL2  0.0900  21
     C220     CTL3 -0.2700  22
     H20R     HAL3  0.0900  22
     H20S     HAL3  0.0900  22
     H20T     HAL3  0.0900  22
      C33     CTL2 -0.1800  23
      H3X     HAL2  0.0900  23
      H3Y     HAL2  0.0900  23
      C34     CTL2 -0.1800  24
      H4X     HAL2  0.0900  24
      H4Y     HAL2  0.0900  24
      C35     CTL2 -0.1800  25
      H5X     HAL2  0.0900  25
      H5Y     HAL2  0.0900  25
      C36     CTL2 -0.1800  26
      H6X     HAL2  0.0900  26
      H6Y     HAL2  0.0900  26
      C37     CTL2 -0.1800  27
      H7X     HAL2  0.0900  27
      H7Y     HAL2  0.0900  27
      C38     CTL2 -0.1800  28
      H8X     HAL2  0.0900  28
      H8Y     HAL2  0.0900  28
      C39     CTL2 -0.1800  29
      H9X     HAL2  0.0900  29
      H9Y     HAL2  0.0900  29
     C310     CTL2 -0.1800  30
     H10X     HAL2  0.0900  30
     H10Y     HAL2  0.0900  30
     C311     CEL1 -0.1500  31
     H11X     HEL1  0.1500  31
     C312     CEL1 -0.1500  32
     H12X     HEL1  0.1500  32
     C313     CTL2 -0.1800  33
     H13X     HAL2  0.0900  33
     H13Y     HAL2  0.0900  33
     C314     CTL2 -0.1800  34
     H14X     HAL2  0.0900  34
     H14Y     HAL2  0.0900  34
     C315     CTL2 -0.1800  35
     H15X     HAL2  0.0900  35
     H15Y     HAL2  0.0900  35
     C316     CTL2 -0.1800  36
     H16X     HAL2  0.0900  36
     H16Y     HAL2  0.0900  36
     C317     CTL2 -0.1800  37
     H17X     HAL2  0.0900  37
     H17Y     HAL2  0.0900  37
     C318     CTL2 -0.1800  38
     H18X     HAL2  0.0900  38
     H18Y     HAL2  0.0900  38
     C319     CTL2 -0.1800  39
     H19X     HAL2  0.0900  39
     H19Y     HAL2  0.0900  39
     C320     CTL3 -0.2700  40
     H20X     HAL3  0.0900  40
     H20Y     HAL3  0.0900  40
     H20Z     HAL3  0.0900  40
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  H20Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DGPG ]
; di-gadoleic-phosphatidylglycerol (diC20:1)
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CEL1 -0.1500  14
     H11R     HEL1  0.1500  14
     C212     CEL1 -0.1500  15
     H12R     HEL1  0.1500  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CTL2 -0.1800  22
     H19R     HAL2  0.0900  22
     H19S     HAL2  0.0900  22
     C220     CTL3 -0.2700  23
     H20R     HAL3  0.0900  23
     H20S     HAL3  0.0900  23
     H20T     HAL3  0.0900  23
      C33     CTL2 -0.1800  24
      H3X     HAL2  0.0900  24
      H3Y     HAL2  0.0900  24
      C34     CTL2 -0.1800  25
      H4X     HAL2  0.0900  25
      H4Y     HAL2  0.0900  25
      C35     CTL2 -0.1800  26
      H5X     HAL2  0.0900  26
      H5Y     HAL2  0.0900  26
      C36     CTL2 -0.1800  27
      H6X     HAL2  0.0900  27
      H6Y     HAL2  0.0900  27
      C37     CTL2 -0.1800  28
      H7X     HAL2  0.0900  28
      H7Y     HAL2  0.0900  28
      C38     CTL2 -0.1800  29
      H8X     HAL2  0.0900  29
      H8Y     HAL2  0.0900  29
      C39     CTL2 -0.1800  30
      H9X     HAL2  0.0900  30
      H9Y     HAL2  0.0900  30
     C310     CTL2 -0.1800  31
     H10X     HAL2  0.0900  31
     H10Y     HAL2  0.0900  31
     C311     CEL1 -0.1500  32
     H11X     HEL1  0.1500  32
     C312     CEL1 -0.1500  33
     H12X     HEL1  0.1500  33
     C313     CTL2 -0.1800  34
     H13X     HAL2  0.0900  34
     H13Y     HAL2  0.0900  34
     C314     CTL2 -0.1800  35
     H14X     HAL2  0.0900  35
     H14Y     HAL2  0.0900  35
     C315     CTL2 -0.1800  36
     H15X     HAL2  0.0900  36
     H15Y     HAL2  0.0900  36
     C316     CTL2 -0.1800  37
     H16X     HAL2  0.0900  37
     H16Y     HAL2  0.0900  37
     C317     CTL2 -0.1800  38
     H17X     HAL2  0.0900  38
     H17Y     HAL2  0.0900  38
     C318     CTL2 -0.1800  39
     H18X     HAL2  0.0900  39
     H18Y     HAL2  0.0900  39
     C319     CTL2 -0.1800  40
     H19X     HAL2  0.0900  40
     H19Y     HAL2  0.0900  40
     C320     CTL3 -0.2700  41
     H20X     HAL3  0.0900  41
     H20Y     HAL3  0.0900  41
     H20Z     HAL3  0.0900  41
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  H20Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DGPS ]
; di-gadoleic-phosphatidylserine (diC20:1)
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CEL1 -0.1500  14
     H11R     HEL1  0.1500  14
     C212     CEL1 -0.1500  15
     H12R     HEL1  0.1500  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CTL2 -0.1800  22
     H19R     HAL2  0.0900  22
     H19S     HAL2  0.0900  22
     C220     CTL3 -0.2700  23
     H20R     HAL3  0.0900  23
     H20S     HAL3  0.0900  23
     H20T     HAL3  0.0900  23
      C33     CTL2 -0.1800  24
      H3X     HAL2  0.0900  24
      H3Y     HAL2  0.0900  24
      C34     CTL2 -0.1800  25
      H4X     HAL2  0.0900  25
      H4Y     HAL2  0.0900  25
      C35     CTL2 -0.1800  26
      H5X     HAL2  0.0900  26
      H5Y     HAL2  0.0900  26
      C36     CTL2 -0.1800  27
      H6X     HAL2  0.0900  27
      H6Y     HAL2  0.0900  27
      C37     CTL2 -0.1800  28
      H7X     HAL2  0.0900  28
      H7Y     HAL2  0.0900  28
      C38     CTL2 -0.1800  29
      H8X     HAL2  0.0900  29
      H8Y     HAL2  0.0900  29
      C39     CTL2 -0.1800  30
      H9X     HAL2  0.0900  30
      H9Y     HAL2  0.0900  30
     C310     CTL2 -0.1800  31
     H10X     HAL2  0.0900  31
     H10Y     HAL2  0.0900  31
     C311     CEL1 -0.1500  32
     H11X     HEL1  0.1500  32
     C312     CEL1 -0.1500  33
     H12X     HEL1  0.1500  33
     C313     CTL2 -0.1800  34
     H13X     HAL2  0.0900  34
     H13Y     HAL2  0.0900  34
     C314     CTL2 -0.1800  35
     H14X     HAL2  0.0900  35
     H14Y     HAL2  0.0900  35
     C315     CTL2 -0.1800  36
     H15X     HAL2  0.0900  36
     H15Y     HAL2  0.0900  36
     C316     CTL2 -0.1800  37
     H16X     HAL2  0.0900  37
     H16Y     HAL2  0.0900  37
     C317     CTL2 -0.1800  38
     H17X     HAL2  0.0900  38
     H17Y     HAL2  0.0900  38
     C318     CTL2 -0.1800  39
     H18X     HAL2  0.0900  39
     H18Y     HAL2  0.0900  39
     C319     CTL2 -0.1800  40
     H19X     HAL2  0.0900  40
     H19Y     HAL2  0.0900  40
     C320     CTL3 -0.2700  41
     H20X     HAL3  0.0900  41
     H20Y     HAL3  0.0900  41
     H20Z     HAL3  0.0900  41
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  H20Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ DIPA ]
; 
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CEL1 -0.1500  13
     H12R     HEL1  0.1500  13
     C213     CEL1 -0.1500  14
     H13R     HEL1  0.1500  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CEL1 -0.1500  16
     H15R     HEL1  0.1500  16
     C216     CEL1 -0.1500  17
     H16R     HEL1  0.1500  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CEL1 -0.1500  30
     H12X     HEL1  0.1500  30
     C313     CEL1 -0.1500  31
     H13X     HEL1  0.1500  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CEL1 -0.1500  33
     H15X     HEL1  0.1500  33
     C316     CEL1 -0.1500  34
     H16X     HEL1  0.1500  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      C21   O21
      C21   C22
      C21   O22
      C22   C23
      C22   H2R
      C22   H2S
      C23   C24
      C23   H3R
      C23   H3S
      C24   C25
      C24   H4R
      C24   H4S
      C25   C26
      C25   H5R
      C25   H5S
      C26   C27
      C26   H6R
      C26   H6S
      C27   C28
      C27   H7R
      C27   H7S
      C28   C29
      C28   H8R
      C28   H8S
      C29  C210
      C29   H9R
     C210  C211
     C210  H10R
     C211  C212
     C211  H11R
     C211  H11S
     C212  C213
     C212  H12R
     C213  C214
     C213  H13R
     C214  C215
     C214  H14R
     C214  H14S
     C215  C216
     C215  H15R
     C216  C217
     C216  H16R
     C217  C218
     C217  H17R
     C217  H17S
     C218  H18T
     C218  H18R
     C218  H18S
      C31   O31
      C31   C32
      C31   O32
      C32   C33
      C32   H2X
      C32   H2Y
      C33   C34
      C33   H3X
      C33   H3Y
      C34   C35
      C34   H4X
      C34   H4Y
      C35   C36
      C35   H5X
      C35   H5Y
      C36   C37
      C36   H6X
      C36   H6Y
      C37   C38
      C37   H7X
      C37   H7Y
      C38   C39
      C38   H8X
      C38   H8Y
      C39  C310
      C39   H9X
     C310  C311
     C310  H10X
     C311  C312
     C311  H11X
     C311  H11Y
     C312  C313
     C312  H12X
     C313  C314
     C313  H13X
     C314  C315
     C314  H14X
     C314  H14Y
     C315  C316
     C315  H15X
     C316  C317
     C316  H16X
     C317  C318
     C317  H17X
     C317  H17Y
     C318  H18Z
     C318  H18X
     C318  H18Y
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DLIPC ]
; 1,2-dilinoleoyl-sn-glycero-3-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CEL1 -0.1500  30
     H12X     HEL1  0.1500  30
     C313     CEL1 -0.1500  31
     H13X     HEL1  0.1500  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DLIPE ]
; 1,2-dilinoleoyl-sn-glycero-3-phosphoethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CEL1 -0.1500  30
     H12X     HEL1  0.1500  30
     C313     CEL1 -0.1500  31
     H13X     HEL1  0.1500  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DNPA ]
; di-nervonic-phosphatidic acid (diC24:1)
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
     C210     CTL2 -0.1800  11
     H10R     HAL2  0.0900  11
     H10S     HAL2  0.0900  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CEL1 -0.1500  16
     H15R     HEL1  0.1500  16
     C216     CEL1 -0.1500  17
     H16R     HEL1  0.1500  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL2 -0.1800  19
     H18R     HAL2  0.0900  19
     H18S     HAL2  0.0900  19
     C219     CTL2 -0.1800  20
     H19R     HAL2  0.0900  20
     H19S     HAL2  0.0900  20
     C220     CTL2 -0.1800  21
     H20R     HAL2  0.0900  21
     H20S     HAL2  0.0900  21
     C221     CTL2 -0.1800  22
     H21R     HAL2  0.0900  22
     H21S     HAL2  0.0900  22
     C222     CTL2 -0.1800  23
     H22R     HAL2  0.0900  23
     H22S     HAL2  0.0900  23
     C223     CTL2 -0.1800  24
     H23R     HAL2  0.0900  24
     H23S     HAL2  0.0900  24
     C224     CTL3 -0.2700  25
     H24R     HAL3  0.0900  25
     H24S     HAL3  0.0900  25
     H24T     HAL3  0.0900  25
      C33     CTL2 -0.1800  26
      H3X     HAL2  0.0900  26
      H3Y     HAL2  0.0900  26
      C34     CTL2 -0.1800  27
      H4X     HAL2  0.0900  27
      H4Y     HAL2  0.0900  27
      C35     CTL2 -0.1800  28
      H5X     HAL2  0.0900  28
      H5Y     HAL2  0.0900  28
      C36     CTL2 -0.1800  29
      H6X     HAL2  0.0900  29
      H6Y     HAL2  0.0900  29
      C37     CTL2 -0.1800  30
      H7X     HAL2  0.0900  30
      H7Y     HAL2  0.0900  30
      C38     CTL2 -0.1800  31
      H8X     HAL2  0.0900  31
      H8Y     HAL2  0.0900  31
      C39     CTL2 -0.1800  32
      H9X     HAL2  0.0900  32
      H9Y     HAL2  0.0900  32
     C310     CTL2 -0.1800  33
     H10X     HAL2  0.0900  33
     H10Y     HAL2  0.0900  33
     C311     CTL2 -0.1800  34
     H11X     HAL2  0.0900  34
     H11Y     HAL2  0.0900  34
     C312     CTL2 -0.1800  35
     H12X     HAL2  0.0900  35
     H12Y     HAL2  0.0900  35
     C313     CTL2 -0.1800  36
     H13X     HAL2  0.0900  36
     H13Y     HAL2  0.0900  36
     C314     CTL2 -0.1800  37
     H14X     HAL2  0.0900  37
     H14Y     HAL2  0.0900  37
     C315     CEL1 -0.1500  38
     H15X     HEL1  0.1500  38
     C316     CEL1 -0.1500  39
     H16X     HEL1  0.1500  39
     C317     CTL2 -0.1800  40
     H17X     HAL2  0.0900  40
     H17Y     HAL2  0.0900  40
     C318     CTL2 -0.1800  41
     H18X     HAL2  0.0900  41
     H18Y     HAL2  0.0900  41
     C319     CTL2 -0.1800  42
     H19X     HAL2  0.0900  42
     H19Y     HAL2  0.0900  42
     C320     CTL2 -0.1800  43
     H20X     HAL2  0.0900  43
     H20Y     HAL2  0.0900  43
     C321     CTL2 -0.1800  44
     H21X     HAL2  0.0900  44
     H21Y     HAL2  0.0900  44
     C322     CTL2 -0.1800  45
     H22X     HAL2  0.0900  45
     H22Y     HAL2  0.0900  45
     C323     CTL2 -0.1800  46
     H23X     HAL2  0.0900  46
     H23Y     HAL2  0.0900  46
     C324     CTL3 -0.2700  47
     H24X     HAL3  0.0900  47
     H24Y     HAL3  0.0900  47
     H24Z     HAL3  0.0900  47
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  C223
     C223  H23R
     C223  H23S
     C223  C224
     C224  H24R
     C224  H24S
     C224  H24T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  C316
     C316  H16X
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  C323
     C323  H23X
     C323  H23Y
     C323  C324
     C324  H24X
     C324  H24Y
     C324  H24Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DNPC ]
; di-nervonic-phosphatidylcholine (diC24:1)
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CEL1 -0.1500  17
     H15R     HEL1  0.1500  17
     C216     CEL1 -0.1500  18
     H16R     HEL1  0.1500  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CTL2 -0.1800  21
     H19R     HAL2  0.0900  21
     H19S     HAL2  0.0900  21
     C220     CTL2 -0.1800  22
     H20R     HAL2  0.0900  22
     H20S     HAL2  0.0900  22
     C221     CTL2 -0.1800  23
     H21R     HAL2  0.0900  23
     H21S     HAL2  0.0900  23
     C222     CTL2 -0.1800  24
     H22R     HAL2  0.0900  24
     H22S     HAL2  0.0900  24
     C223     CTL2 -0.1800  25
     H23R     HAL2  0.0900  25
     H23S     HAL2  0.0900  25
     C224     CTL3 -0.2700  26
     H24R     HAL3  0.0900  26
     H24S     HAL3  0.0900  26
     H24T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CEL1 -0.1500  39
     H15X     HEL1  0.1500  39
     C316     CEL1 -0.1500  40
     H16X     HEL1  0.1500  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL2 -0.1800  42
     H18X     HAL2  0.0900  42
     H18Y     HAL2  0.0900  42
     C319     CTL2 -0.1800  43
     H19X     HAL2  0.0900  43
     H19Y     HAL2  0.0900  43
     C320     CTL2 -0.1800  44
     H20X     HAL2  0.0900  44
     H20Y     HAL2  0.0900  44
     C321     CTL2 -0.1800  45
     H21X     HAL2  0.0900  45
     H21Y     HAL2  0.0900  45
     C322     CTL2 -0.1800  46
     H22X     HAL2  0.0900  46
     H22Y     HAL2  0.0900  46
     C323     CTL2 -0.1800  47
     H23X     HAL2  0.0900  47
     H23Y     HAL2  0.0900  47
     C324     CTL3 -0.2700  48
     H24X     HAL3  0.0900  48
     H24Y     HAL3  0.0900  48
     H24Z     HAL3  0.0900  48
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  C223
     C223  H23R
     C223  H23S
     C223  C224
     C224  H24R
     C224  H24S
     C224  H24T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  C316
     C316  H16X
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  C323
     C323  H23X
     C323  H23Y
     C323  C324
     C324  H24X
     C324  H24Y
     C324  H24Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DNPE ]
; di-nervonic-phosphatidylethanolamine (diC24:1)
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CEL1 -0.1500  17
     H15R     HEL1  0.1500  17
     C216     CEL1 -0.1500  18
     H16R     HEL1  0.1500  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CTL2 -0.1800  21
     H19R     HAL2  0.0900  21
     H19S     HAL2  0.0900  21
     C220     CTL2 -0.1800  22
     H20R     HAL2  0.0900  22
     H20S     HAL2  0.0900  22
     C221     CTL2 -0.1800  23
     H21R     HAL2  0.0900  23
     H21S     HAL2  0.0900  23
     C222     CTL2 -0.1800  24
     H22R     HAL2  0.0900  24
     H22S     HAL2  0.0900  24
     C223     CTL2 -0.1800  25
     H23R     HAL2  0.0900  25
     H23S     HAL2  0.0900  25
     C224     CTL3 -0.2700  26
     H24R     HAL3  0.0900  26
     H24S     HAL3  0.0900  26
     H24T     HAL3  0.0900  26
      C33     CTL2 -0.1800  27
      H3X     HAL2  0.0900  27
      H3Y     HAL2  0.0900  27
      C34     CTL2 -0.1800  28
      H4X     HAL2  0.0900  28
      H4Y     HAL2  0.0900  28
      C35     CTL2 -0.1800  29
      H5X     HAL2  0.0900  29
      H5Y     HAL2  0.0900  29
      C36     CTL2 -0.1800  30
      H6X     HAL2  0.0900  30
      H6Y     HAL2  0.0900  30
      C37     CTL2 -0.1800  31
      H7X     HAL2  0.0900  31
      H7Y     HAL2  0.0900  31
      C38     CTL2 -0.1800  32
      H8X     HAL2  0.0900  32
      H8Y     HAL2  0.0900  32
      C39     CTL2 -0.1800  33
      H9X     HAL2  0.0900  33
      H9Y     HAL2  0.0900  33
     C310     CTL2 -0.1800  34
     H10X     HAL2  0.0900  34
     H10Y     HAL2  0.0900  34
     C311     CTL2 -0.1800  35
     H11X     HAL2  0.0900  35
     H11Y     HAL2  0.0900  35
     C312     CTL2 -0.1800  36
     H12X     HAL2  0.0900  36
     H12Y     HAL2  0.0900  36
     C313     CTL2 -0.1800  37
     H13X     HAL2  0.0900  37
     H13Y     HAL2  0.0900  37
     C314     CTL2 -0.1800  38
     H14X     HAL2  0.0900  38
     H14Y     HAL2  0.0900  38
     C315     CEL1 -0.1500  39
     H15X     HEL1  0.1500  39
     C316     CEL1 -0.1500  40
     H16X     HEL1  0.1500  40
     C317     CTL2 -0.1800  41
     H17X     HAL2  0.0900  41
     H17Y     HAL2  0.0900  41
     C318     CTL2 -0.1800  42
     H18X     HAL2  0.0900  42
     H18Y     HAL2  0.0900  42
     C319     CTL2 -0.1800  43
     H19X     HAL2  0.0900  43
     H19Y     HAL2  0.0900  43
     C320     CTL2 -0.1800  44
     H20X     HAL2  0.0900  44
     H20Y     HAL2  0.0900  44
     C321     CTL2 -0.1800  45
     H21X     HAL2  0.0900  45
     H21Y     HAL2  0.0900  45
     C322     CTL2 -0.1800  46
     H22X     HAL2  0.0900  46
     H22Y     HAL2  0.0900  46
     C323     CTL2 -0.1800  47
     H23X     HAL2  0.0900  47
     H23Y     HAL2  0.0900  47
     C324     CTL3 -0.2700  48
     H24X     HAL3  0.0900  48
     H24Y     HAL3  0.0900  48
     H24Z     HAL3  0.0900  48
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  C223
     C223  H23R
     C223  H23S
     C223  C224
     C224  H24R
     C224  H24S
     C224  H24T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  C316
     C316  H16X
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  C323
     C323  H23X
     C323  H23Y
     C323  C324
     C324  H24X
     C324  H24Y
     C324  H24Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DNPG ]
; di-nervonic-phosphatidylglycerol (diC24:1)
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CEL1 -0.1500  18
     H15R     HEL1  0.1500  18
     C216     CEL1 -0.1500  19
     H16R     HEL1  0.1500  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CTL2 -0.1800  22
     H19R     HAL2  0.0900  22
     H19S     HAL2  0.0900  22
     C220     CTL2 -0.1800  23
     H20R     HAL2  0.0900  23
     H20S     HAL2  0.0900  23
     C221     CTL2 -0.1800  24
     H21R     HAL2  0.0900  24
     H21S     HAL2  0.0900  24
     C222     CTL2 -0.1800  25
     H22R     HAL2  0.0900  25
     H22S     HAL2  0.0900  25
     C223     CTL2 -0.1800  26
     H23R     HAL2  0.0900  26
     H23S     HAL2  0.0900  26
     C224     CTL3 -0.2700  27
     H24R     HAL3  0.0900  27
     H24S     HAL3  0.0900  27
     H24T     HAL3  0.0900  27
      C33     CTL2 -0.1800  28
      H3X     HAL2  0.0900  28
      H3Y     HAL2  0.0900  28
      C34     CTL2 -0.1800  29
      H4X     HAL2  0.0900  29
      H4Y     HAL2  0.0900  29
      C35     CTL2 -0.1800  30
      H5X     HAL2  0.0900  30
      H5Y     HAL2  0.0900  30
      C36     CTL2 -0.1800  31
      H6X     HAL2  0.0900  31
      H6Y     HAL2  0.0900  31
      C37     CTL2 -0.1800  32
      H7X     HAL2  0.0900  32
      H7Y     HAL2  0.0900  32
      C38     CTL2 -0.1800  33
      H8X     HAL2  0.0900  33
      H8Y     HAL2  0.0900  33
      C39     CTL2 -0.1800  34
      H9X     HAL2  0.0900  34
      H9Y     HAL2  0.0900  34
     C310     CTL2 -0.1800  35
     H10X     HAL2  0.0900  35
     H10Y     HAL2  0.0900  35
     C311     CTL2 -0.1800  36
     H11X     HAL2  0.0900  36
     H11Y     HAL2  0.0900  36
     C312     CTL2 -0.1800  37
     H12X     HAL2  0.0900  37
     H12Y     HAL2  0.0900  37
     C313     CTL2 -0.1800  38
     H13X     HAL2  0.0900  38
     H13Y     HAL2  0.0900  38
     C314     CTL2 -0.1800  39
     H14X     HAL2  0.0900  39
     H14Y     HAL2  0.0900  39
     C315     CEL1 -0.1500  40
     H15X     HEL1  0.1500  40
     C316     CEL1 -0.1500  41
     H16X     HEL1  0.1500  41
     C317     CTL2 -0.1800  42
     H17X     HAL2  0.0900  42
     H17Y     HAL2  0.0900  42
     C318     CTL2 -0.1800  43
     H18X     HAL2  0.0900  43
     H18Y     HAL2  0.0900  43
     C319     CTL2 -0.1800  44
     H19X     HAL2  0.0900  44
     H19Y     HAL2  0.0900  44
     C320     CTL2 -0.1800  45
     H20X     HAL2  0.0900  45
     H20Y     HAL2  0.0900  45
     C321     CTL2 -0.1800  46
     H21X     HAL2  0.0900  46
     H21Y     HAL2  0.0900  46
     C322     CTL2 -0.1800  47
     H22X     HAL2  0.0900  47
     H22Y     HAL2  0.0900  47
     C323     CTL2 -0.1800  48
     H23X     HAL2  0.0900  48
     H23Y     HAL2  0.0900  48
     C324     CTL3 -0.2700  49
     H24X     HAL3  0.0900  49
     H24Y     HAL3  0.0900  49
     H24Z     HAL3  0.0900  49
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  C223
     C223  H23R
     C223  H23S
     C223  C224
     C224  H24R
     C224  H24S
     C224  H24T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  C316
     C316  H16X
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  C323
     C323  H23X
     C323  H23Y
     C323  C324
     C324  H24X
     C324  H24Y
     C324  H24Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DNPS ]
; di-nervonic-phosphatidylserine (diC24:1)
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CEL1 -0.1500  18
     H15R     HEL1  0.1500  18
     C216     CEL1 -0.1500  19
     H16R     HEL1  0.1500  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CTL2 -0.1800  22
     H19R     HAL2  0.0900  22
     H19S     HAL2  0.0900  22
     C220     CTL2 -0.1800  23
     H20R     HAL2  0.0900  23
     H20S     HAL2  0.0900  23
     C221     CTL2 -0.1800  24
     H21R     HAL2  0.0900  24
     H21S     HAL2  0.0900  24
     C222     CTL2 -0.1800  25
     H22R     HAL2  0.0900  25
     H22S     HAL2  0.0900  25
     C223     CTL2 -0.1800  26
     H23R     HAL2  0.0900  26
     H23S     HAL2  0.0900  26
     C224     CTL3 -0.2700  27
     H24R     HAL3  0.0900  27
     H24S     HAL3  0.0900  27
     H24T     HAL3  0.0900  27
      C33     CTL2 -0.1800  28
      H3X     HAL2  0.0900  28
      H3Y     HAL2  0.0900  28
      C34     CTL2 -0.1800  29
      H4X     HAL2  0.0900  29
      H4Y     HAL2  0.0900  29
      C35     CTL2 -0.1800  30
      H5X     HAL2  0.0900  30
      H5Y     HAL2  0.0900  30
      C36     CTL2 -0.1800  31
      H6X     HAL2  0.0900  31
      H6Y     HAL2  0.0900  31
      C37     CTL2 -0.1800  32
      H7X     HAL2  0.0900  32
      H7Y     HAL2  0.0900  32
      C38     CTL2 -0.1800  33
      H8X     HAL2  0.0900  33
      H8Y     HAL2  0.0900  33
      C39     CTL2 -0.1800  34
      H9X     HAL2  0.0900  34
      H9Y     HAL2  0.0900  34
     C310     CTL2 -0.1800  35
     H10X     HAL2  0.0900  35
     H10Y     HAL2  0.0900  35
     C311     CTL2 -0.1800  36
     H11X     HAL2  0.0900  36
     H11Y     HAL2  0.0900  36
     C312     CTL2 -0.1800  37
     H12X     HAL2  0.0900  37
     H12Y     HAL2  0.0900  37
     C313     CTL2 -0.1800  38
     H13X     HAL2  0.0900  38
     H13Y     HAL2  0.0900  38
     C314     CTL2 -0.1800  39
     H14X     HAL2  0.0900  39
     H14Y     HAL2  0.0900  39
     C315     CEL1 -0.1500  40
     H15X     HEL1  0.1500  40
     C316     CEL1 -0.1500  41
     H16X     HEL1  0.1500  41
     C317     CTL2 -0.1800  42
     H17X     HAL2  0.0900  42
     H17Y     HAL2  0.0900  42
     C318     CTL2 -0.1800  43
     H18X     HAL2  0.0900  43
     H18Y     HAL2  0.0900  43
     C319     CTL2 -0.1800  44
     H19X     HAL2  0.0900  44
     H19Y     HAL2  0.0900  44
     C320     CTL2 -0.1800  45
     H20X     HAL2  0.0900  45
     H20Y     HAL2  0.0900  45
     C321     CTL2 -0.1800  46
     H21X     HAL2  0.0900  46
     H21Y     HAL2  0.0900  46
     C322     CTL2 -0.1800  47
     H22X     HAL2  0.0900  47
     H22Y     HAL2  0.0900  47
     C323     CTL2 -0.1800  48
     H23X     HAL2  0.0900  48
     H23Y     HAL2  0.0900  48
     C324     CTL3 -0.2700  49
     H24X     HAL3  0.0900  49
     H24Y     HAL3  0.0900  49
     H24Z     HAL3  0.0900  49
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  C223
     C223  H23R
     C223  H23S
     C223  C224
     C224  H24R
     C224  H24S
     C224  H24T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  C316
     C316  H16X
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  H20Y
     C320  C321
     C321  H21X
     C321  H21Y
     C321  C322
     C322  H22X
     C322  H22Y
     C322  C323
     C323  H23X
     C323  H23Y
     C323  C324
     C324  H24X
     C324  H24Y
     C324  H24Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ DOPP1 ]
; 2,3-dioleoyl-D-glycero-1-pyrophosphate
  [ atoms ]
       P2       P4  1.3400   1
     OP22      ON4 -0.7200   1
     HO22      HN4  0.4500   1
     OP23      ON3 -0.8600   1
     OP24      ON3 -0.8600   1
       P1        P  1.4600   1
      O12      ON2 -0.6300   1
      O13      ON3 -0.8300   1
      O14      ON3 -0.8300   1
      O11      ON2 -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CEL1 -0.1500  26
      H9X     HEL1  0.1500  26
     C310     CEL1 -0.1500  27
     H10X     HEL1  0.1500  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL2 -0.1800  33
     H16X     HAL2  0.0900  33
     H16Y     HAL2  0.0900  33
     C317     CTL2 -0.1800  34
     H17X     HAL2  0.0900  34
     H17Y     HAL2  0.0900  34
     C318     CTL3 -0.2700  35
     H18X     HAL3  0.0900  35
     H18Y     HAL3  0.0900  35
     H18Z     HAL3  0.0900  35
  [ bonds ]
     OP22  HO22
       P2  OP22
       P2  OP23
       P2  OP24
       P2   O12
       P1   O12
       P1   O13
       P1   O14
       P1   O11
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DOPP2 ]
; 2,3-dioleoyl-D-glycero-1-pyrophosphate
  [ atoms ]
       P2       P3  1.1000   1
     OP22      ON3 -0.9000   1
     OP23      ON3 -0.9000   1
     OP24      ON3 -0.9000   1
       P1        P  1.7600   1
      O12      ON2 -0.7400   1
      O13      ON4 -0.6300   1
     HO13      HN4  0.4500   1
      O14      ON3 -0.7200   1
      O11      ON2 -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CEL1 -0.1500  26
      H9X     HEL1  0.1500  26
     C310     CEL1 -0.1500  27
     H10X     HEL1  0.1500  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL2 -0.1800  33
     H16X     HAL2  0.0900  33
     H16Y     HAL2  0.0900  33
     C317     CTL2 -0.1800  34
     H17X     HAL2  0.0900  34
     H17Y     HAL2  0.0900  34
     C318     CTL3 -0.2700  35
     H18X     HAL3  0.0900  35
     H18Y     HAL3  0.0900  35
     H18Z     HAL3  0.0900  35
  [ bonds ]
     OP22    P2
       P2  OP23
       P2  OP24
       P2   O12
       P1   O12
       P1   O13
      O13  HO13
       P1   O14
       P1   O11
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DOPP3 ]
; 2,3-dioleoyl-D-glycero-1-pyrophosphate
  [ atoms ]
       P2       P4  1.3400   1
     OP22      ON4 -0.7200   1
     HO22      HN4  0.4500   1
     OP23      ON3 -0.8600   1
     OP24      ON3 -0.8600   1
       P1        P  1.7000   1
      O12      ON2 -0.6300   1
      O13      ON4 -0.6300   1
     HO13      HN4  0.4500   1
      O14      ON3 -0.7200   1
      O11      ON2 -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CEL1 -0.1500  26
      H9X     HEL1  0.1500  26
     C310     CEL1 -0.1500  27
     H10X     HEL1  0.1500  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL2 -0.1800  33
     H16X     HAL2  0.0900  33
     H16Y     HAL2  0.0900  33
     C317     CTL2 -0.1800  34
     H17X     HAL2  0.0900  34
     H17Y     HAL2  0.0900  34
     C318     CTL3 -0.2700  35
     H18X     HAL3  0.0900  35
     H18Y     HAL3  0.0900  35
     H18Z     HAL3  0.0900  35
  [ bonds ]
     OP22  HO22
       P2  OP22
       P2  OP23
       P2  OP24
       P2   O12
       P1   O12
       P1   O13
      O13  HO13
       P1   O14
       P1   O11
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DTPA ]
; 
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CEL1 -0.1500   8
      H7R     HEL1  0.1500   8
      C28     CEL1 -0.1500   9
      H8R     HEL1  0.1500   9
      C29     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CEL1 -0.1500  12
     H11R     HEL1  0.1500  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CEL1 -0.1500  14
     H13R     HEL1  0.1500  14
     C214     CEL1 -0.1500  15
     H14R     HEL1  0.1500  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CEL1 -0.1500  23
      H7X     HEL1  0.1500  23
      C38     CEL1 -0.1500  24
      H8X     HEL1  0.1500  24
      C39     CTL2 -0.1800  25
      H9X     HAL2  0.0900  25
      H9Y     HAL2  0.0900  25
     C310     CEL1 -0.1500  26
     H10X     HEL1  0.1500  26
     C311     CEL1 -0.1500  27
     H11X     HEL1  0.1500  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CEL1 -0.1500  29
     H13X     HEL1  0.1500  29
     C314     CEL1 -0.1500  30
     H14X     HEL1  0.1500  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      C21   O21
      C21   C22
      C21   O22
      C22   C23
      C22   H2R
      C22   H2S
      C23   C24
      C23   H3R
      C23   H3S
      C24   C25
      C24   H4R
      C24   H4S
      C25   C26
      C25   H5R
      C25   H5S
      C26   C27
      C26   H6R
      C26   H6S
      C27   C28
      C27   H7R
      C28   C29
      C28   H8R
      C29  C210
      C29   H9R
      C29   H9S
     C210  C211
     C210  H10R
     C211  C212
     C211  H11R
     C212  C213
     C212  H12R
     C212  H12S
     C213  C214
     C213  H13R
     C214  C215
     C214  H14R
     C215  C216
     C215  H15R
     C215  H15S
     C216  H16T
     C216  H16R
     C216  H16S
      C31   O31
      C31   C32
      C31   O32
      C32   C33
      C32   H2X
      C32   H2Y
      C33   C34
      C33   H3X
      C33   H3Y
      C34   C35
      C34   H4X
      C34   H4Y
      C35   C36
      C35   H5X
      C35   H5Y
      C36   C37
      C36   H6X
      C36   H6Y
      C37   C38
      C37   H7X
      C38   C39
      C38   H8X
      C39  C310
      C39   H9X
      C39   H9Y
     C310  C311
     C310  H10X
     C311  C312
     C311  H11X
     C312  C313
     C312  H12X
     C312  H12Y
     C313  C314
     C313  H13X
     C314  C315
     C314  H14X
     C315  C316
     C315  H15X
     C315  H15Y
     C316  H16Z
     C316  H16X
     C316  H16Y
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DUPC ]
; 2,3-dilinoleoyl-D-glycero-1-phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CEL1 -0.1500  30
     H12X     HEL1  0.1500  30
     C313     CEL1 -0.1500  31
     H13X     HEL1  0.1500  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C212  C213
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C312  C313
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C313  H13X
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DXPA ]
; di-palmitoleic-phosphatidic acid (diC16:1)
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL3 -0.2700  17
     H16R     HAL3  0.0900  17
     H16S     HAL3  0.0900  17
     H16T     HAL3  0.0900  17
      C33     CTL2 -0.1800  18
      H3X     HAL2  0.0900  18
      H3Y     HAL2  0.0900  18
      C34     CTL2 -0.1800  19
      H4X     HAL2  0.0900  19
      H4Y     HAL2  0.0900  19
      C35     CTL2 -0.1800  20
      H5X     HAL2  0.0900  20
      H5Y     HAL2  0.0900  20
      C36     CTL2 -0.1800  21
      H6X     HAL2  0.0900  21
      H6Y     HAL2  0.0900  21
      C37     CTL2 -0.1800  22
      H7X     HAL2  0.0900  22
      H7Y     HAL2  0.0900  22
      C38     CTL2 -0.1800  23
      H8X     HAL2  0.0900  23
      H8Y     HAL2  0.0900  23
      C39     CEL1 -0.1500  24
      H9X     HEL1  0.1500  24
     C310     CEL1 -0.1500  25
     H10X     HEL1  0.1500  25
     C311     CTL2 -0.1800  26
     H11X     HAL2  0.0900  26
     H11Y     HAL2  0.0900  26
     C312     CTL2 -0.1800  27
     H12X     HAL2  0.0900  27
     H12Y     HAL2  0.0900  27
     C313     CTL2 -0.1800  28
     H13X     HAL2  0.0900  28
     H13Y     HAL2  0.0900  28
     C314     CTL2 -0.1800  29
     H14X     HAL2  0.0900  29
     H14Y     HAL2  0.0900  29
     C315     CTL2 -0.1800  30
     H15X     HAL2  0.0900  30
     H15Y     HAL2  0.0900  30
     C316     CTL3 -0.2700  31
     H16X     HAL3  0.0900  31
     H16Y     HAL3  0.0900  31
     H16Z     HAL3  0.0900  31
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DXPC ]
; di-palmitoleic-phosphatidylcholine (diC16:1)
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CEL1 -0.1500  25
      H9X     HEL1  0.1500  25
     C310     CEL1 -0.1500  26
     H10X     HEL1  0.1500  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DXPE ]
; di-palmitoleic-phosphatidylethanolamine (diC16:1)
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CEL1 -0.1500  25
      H9X     HEL1  0.1500  25
     C310     CEL1 -0.1500  26
     H10X     HEL1  0.1500  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DXPG ]
; di-palmitoleic-phosphatidylglycerol (diC16:1)
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL3 -0.2700  19
     H16R     HAL3  0.0900  19
     H16S     HAL3  0.0900  19
     H16T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CEL1 -0.1500  26
      H9X     HEL1  0.1500  26
     C310     CEL1 -0.1500  27
     H10X     HEL1  0.1500  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DXPS ]
; di-palmitoleic-phosphatidylserine (diC16:1)
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL3 -0.2700  19
     H16R     HAL3  0.0900  19
     H16S     HAL3  0.0900  19
     H16T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CEL1 -0.1500  26
      H9X     HEL1  0.1500  26
     C310     CEL1 -0.1500  27
     H10X     HEL1  0.1500  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ DYPA ]
; di-palmitoleic-phosphatidic acid (diC16:1)
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL3 -0.2700  17
     H16R     HAL3  0.0900  17
     H16S     HAL3  0.0900  17
     H16T     HAL3  0.0900  17
      C33     CTL2 -0.1800  18
      H3X     HAL2  0.0900  18
      H3Y     HAL2  0.0900  18
      C34     CTL2 -0.1800  19
      H4X     HAL2  0.0900  19
      H4Y     HAL2  0.0900  19
      C35     CTL2 -0.1800  20
      H5X     HAL2  0.0900  20
      H5Y     HAL2  0.0900  20
      C36     CTL2 -0.1800  21
      H6X     HAL2  0.0900  21
      H6Y     HAL2  0.0900  21
      C37     CTL2 -0.1800  22
      H7X     HAL2  0.0900  22
      H7Y     HAL2  0.0900  22
      C38     CTL2 -0.1800  23
      H8X     HAL2  0.0900  23
      H8Y     HAL2  0.0900  23
      C39     CEL1 -0.1500  24
      H9X     HEL1  0.1500  24
     C310     CEL1 -0.1500  25
     H10X     HEL1  0.1500  25
     C311     CTL2 -0.1800  26
     H11X     HAL2  0.0900  26
     H11Y     HAL2  0.0900  26
     C312     CTL2 -0.1800  27
     H12X     HAL2  0.0900  27
     H12Y     HAL2  0.0900  27
     C313     CTL2 -0.1800  28
     H13X     HAL2  0.0900  28
     H13Y     HAL2  0.0900  28
     C314     CTL2 -0.1800  29
     H14X     HAL2  0.0900  29
     H14Y     HAL2  0.0900  29
     C315     CTL2 -0.1800  30
     H15X     HAL2  0.0900  30
     H15Y     HAL2  0.0900  30
     C316     CTL3 -0.2700  31
     H16X     HAL3  0.0900  31
     H16Y     HAL3  0.0900  31
     H16Z     HAL3  0.0900  31
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DYPG ]
; di-palmitoleic-phosphatidylglycerol (diC16:1)
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL3 -0.2700  19
     H16R     HAL3  0.0900  19
     H16S     HAL3  0.0900  19
     H16T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CEL1 -0.1500  26
      H9X     HEL1  0.1500  26
     C310     CEL1 -0.1500  27
     H10X     HEL1  0.1500  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DYPS ]
; di-palmitoleic-phosphatidylserine (diC16:1)
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL3 -0.2700  19
     H16R     HAL3  0.0900  19
     H16S     HAL3  0.0900  19
     H16T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CEL1 -0.1500  26
      H9X     HEL1  0.1500  26
     C310     CEL1 -0.1500  27
     H10X     HEL1  0.1500  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ LLPA ]
; 1-Linoleoyl-2-Linolenoyl-sn-glycero-3-Phosphotidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CEL1 -0.1500  13
     H12R     HEL1  0.1500  13
     C213     CEL1 -0.1500  14
     H13R     HEL1  0.1500  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CEL1 -0.1500  16
     H15R     HEL1  0.1500  16
     C216     CEL1 -0.1500  17
     H16R     HEL1  0.1500  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CEL1 -0.1500  26
      H9X     HEL1  0.1500  26
     C310     CEL1 -0.1500  27
     H10X     HEL1  0.1500  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CEL1 -0.1500  29
     H12X     HEL1  0.1500  29
     C313     CEL1 -0.1500  30
     H13X     HEL1  0.1500  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL2 -0.1800  33
     H16X     HAL2  0.0900  33
     H16Y     HAL2  0.0900  33
     C317     CTL2 -0.1800  34
     H17X     HAL2  0.0900  34
     H17Y     HAL2  0.0900  34
     C318     CTL3 -0.2700  35
     H18X     HAL3  0.0900  35
     H18Y     HAL3  0.0900  35
     H18Z     HAL3  0.0900  35
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ LLPC ]
; 1-Linoleoyl-2-Linolenoyl-sn-glycero-3--Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CEL1 -0.1500  17
     H15R     HEL1  0.1500  17
     C216     CEL1 -0.1500  18
     H16R     HEL1  0.1500  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CEL1 -0.1500  30
     H12X     HEL1  0.1500  30
     C313     CEL1 -0.1500  31
     H13X     HEL1  0.1500  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ LLPE ]
; 1-Linoleoyl-2-Linolenoyl-sn-glycero-3-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CEL1 -0.1500  17
     H15R     HEL1  0.1500  17
     C216     CEL1 -0.1500  18
     H16R     HEL1  0.1500  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CEL1 -0.1500  30
     H12X     HEL1  0.1500  30
     C313     CEL1 -0.1500  31
     H13X     HEL1  0.1500  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ LLPS ]
; 1-Linoleoyl-2-Linolenoyl-sn-glycero-3-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CEL1 -0.1500  15
     H12R     HEL1  0.1500  15
     C213     CEL1 -0.1500  16
     H13R     HEL1  0.1500  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CEL1 -0.1500  18
     H15R     HEL1  0.1500  18
     C216     CEL1 -0.1500  19
     H16R     HEL1  0.1500  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CEL1 -0.1500  28
      H9X     HEL1  0.1500  28
     C310     CEL1 -0.1500  29
     H10X     HEL1  0.1500  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CEL1 -0.1500  31
     H12X     HEL1  0.1500  31
     C313     CEL1 -0.1500  32
     H13X     HEL1  0.1500  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL3 -0.2700  37
     H18X     HAL3  0.0900  37
     H18Y     HAL3  0.0900  37
     H18Z     HAL3  0.0900  37
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  C313
     C313  H13X
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ PDOPC ]
; 3-palmitoyl-2-docosahexaenoyl-D-glycero-1-phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CEL1 -0.1500   6
      H4R     HEL1  0.1500   6
      C25     CEL1 -0.1500   7
      H5R     HEL1  0.1500   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CEL1 -0.1500   9
      H7R     HEL1  0.1500   9
      C28     CEL1 -0.1500  10
      H8R     HEL1  0.1500  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CEL1 -0.1500  18
     H16R     HEL1  0.1500  18
     C217     CEL1 -0.1500  19
     H17R     HEL1  0.1500  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CEL1 -0.1500  21
     H19R     HEL1  0.1500  21
     C220     CEL1 -0.1500  22
     H20R     HEL1  0.1500  22
     C221     CTL2 -0.1800  23
     H21R     HAL2  0.0900  23
     H21S     HAL2  0.0900  23
     C222     CTL3 -0.2700  24
     H22R     HAL3  0.0900  24
     H22S     HAL3  0.0900  24
     H22T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  C220
     C220  H20R
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PDOPE ]
; 1-Palmitoyl-2-Docosahexaenoyl-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CEL1 -0.1500   6
      H4R     HEL1  0.1500   6
      C25     CEL1 -0.1500   7
      H5R     HEL1  0.1500   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CEL1 -0.1500   9
      H7R     HEL1  0.1500   9
      C28     CEL1 -0.1500  10
      H8R     HEL1  0.1500  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CEL1 -0.1500  18
     H16R     HEL1  0.1500  18
     C217     CEL1 -0.1500  19
     H17R     HEL1  0.1500  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CEL1 -0.1500  21
     H19R     HEL1  0.1500  21
     C220     CEL1 -0.1500  22
     H20R     HEL1  0.1500  22
     C221     CTL2 -0.1800  23
     H21R     HAL2  0.0900  23
     H21S     HAL2  0.0900  23
     C222     CTL3 -0.2700  24
     H22R     HAL3  0.0900  24
     H22S     HAL3  0.0900  24
     H22T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL3 -0.2700  38
     H16X     HAL3  0.0900  38
     H16Y     HAL3  0.0900  38
     H16Z     HAL3  0.0900  38
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  C220
     C220  H20R
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPA ]
; 1-palmitoyl-2-linoleoyl-Phosphatidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CEL1 -0.1500  13
     H12R     HEL1  0.1500  13
     C213     CEL1 -0.1500  14
     H13R     HEL1  0.1500  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPC ]
; 1-palmitoyl-2-linoleoyl-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL3 -0.2700  34
     H16X     HAL3  0.0900  34
     H16Y     HAL3  0.0900  34
     H16Z     HAL3  0.0900  34
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPE ]
; 1-palmitoyl-2-linoleoyl-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL3 -0.2700  34
     H16X     HAL3  0.0900  34
     H16Y     HAL3  0.0900  34
     H16Z     HAL3  0.0900  34
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPG ]
; 1-palmitoyl-2-linoleoyl-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CEL1 -0.1500  15
     H12R     HEL1  0.1500  15
     C213     CEL1 -0.1500  16
     H13R     HEL1  0.1500  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL3 -0.2700  35
     H16X     HAL3  0.0900  35
     H16Y     HAL3  0.0900  35
     H16Z     HAL3  0.0900  35
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PLPS ]
; 1-palmitoyl-2-linoleoyl-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CEL1 -0.1500  15
     H12R     HEL1  0.1500  15
     C213     CEL1 -0.1500  16
     H13R     HEL1  0.1500  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL3 -0.2700  35
     H16X     HAL3  0.0900  35
     H16Y     HAL3  0.0900  35
     H16Z     HAL3  0.0900  35
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ POPP1 ]
; 3-palmitoyl-2-oleoyl-D-glycero-1-Pyrophsphate
  [ atoms ]
       P2       P4  1.3400   1
     OP22      ON4 -0.7200   1
     HO22      HN4  0.4500   1
     OP23      ON3 -0.8600   1
     OP24      ON3 -0.8600   1
       P1        P  1.4600   1
      O12      ON2 -0.6300   1
      O13      ON3 -0.8300   1
      O14      ON3 -0.8300   1
      O11      ON2 -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H91     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H101     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
     OP22  HO22
       P2  OP22
       P2  OP23
       P2  OP24
       P2   O12
       P1   O12
       P1   O13
       P1   O14
       P1   O11
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPP2 ]
; 2,3-dioleoyl-D-glycero-1-pyrophosphate
  [ atoms ]
       P2       P3  1.1000   1
     OP22      ON3 -0.9000   1
     OP23      ON3 -0.9000   1
     OP24      ON3 -0.9000   1
       P1        P  1.7600   1
      O12      ON2 -0.7400   1
      O13      ON4 -0.6300   1
     HO13      HN4  0.4500   1
      O14      ON3 -0.7200   1
      O11      ON2 -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H91     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H101     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
     OP22    P2
       P2  OP23
       P2  OP24
       P2   O12
       P1   O12
       P1   O13
      O13  HO13
       P1   O14
       P1   O11
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPP3 ]
; 3-palmitoyl-2-oleoyl-D-glycero-1-Pyrophsphate
  [ atoms ]
       P2       P4  1.3400   1
     OP22      ON4 -0.7200   1
     HO22      HN4  0.4500   1
     OP23      ON3 -0.8600   1
     OP24      ON3 -0.8600   1
       P1        P  1.7000   1
      O12      ON2 -0.6300   1
      O13      ON4 -0.6300   1
     HO13      HN4  0.4500   1
      O14      ON3 -0.7200   1
      O11      ON2 -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H91     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H101     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
     OP22  HO22
       P2  OP22
       P2  OP23
       P2  OP24
       P2   O12
       P1   O12
       P1   O13
      O13  HO13
       P1   O14
       P1   O11
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPA ]
; 1-Stearoyl-2-Arachidonyl-Phosphotidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CEL1 -0.1500   6
      H5R     HEL1  0.1500   6
      C26     CEL1 -0.1500   7
      H6R     HEL1  0.1500   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CEL1 -0.1500   9
      H8R     HEL1  0.1500   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CTL2 -0.1800  11
     H10R     HAL2  0.0900  11
     H10S     HAL2  0.0900  11
     C211     CEL1 -0.1500  12
     H11R     HEL1  0.1500  12
     C212     CEL1 -0.1500  13
     H12R     HEL1  0.1500  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CEL1 -0.1500  15
     H14R     HEL1  0.1500  15
     C215     CEL1 -0.1500  16
     H15R     HEL1  0.1500  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL2 -0.1800  19
     H18R     HAL2  0.0900  19
     H18S     HAL2  0.0900  19
     C219     CTL2 -0.1800  20
     H19R     HAL2  0.0900  20
     H19S     HAL2  0.0900  20
     C220     CTL3 -0.2700  21
     H20R     HAL3  0.0900  21
     H20S     HAL3  0.0900  21
     H20T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL3 -0.2700  37
     H18X     HAL3  0.0900  37
     H18Y     HAL3  0.0900  37
     H18Z     HAL3  0.0900  37
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPE ]
; 1-Stearoyl-2-Arachidonyl-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CEL1 -0.1500   7
      H5R     HEL1  0.1500   7
      C26     CEL1 -0.1500   8
      H6R     HEL1  0.1500   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CEL1 -0.1500  10
      H8R     HEL1  0.1500  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CEL1 -0.1500  17
     H15R     HEL1  0.1500  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CTL2 -0.1800  21
     H19R     HAL2  0.0900  21
     H19S     HAL2  0.0900  21
     C220     CTL3 -0.2700  22
     H20R     HAL3  0.0900  22
     H20S     HAL3  0.0900  22
     H20T     HAL3  0.0900  22
      C33     CTL2 -0.1800  23
      H3X     HAL2  0.0900  23
      H3Y     HAL2  0.0900  23
      C34     CTL2 -0.1800  24
      H4X     HAL2  0.0900  24
      H4Y     HAL2  0.0900  24
      C35     CTL2 -0.1800  25
      H5X     HAL2  0.0900  25
      H5Y     HAL2  0.0900  25
      C36     CTL2 -0.1800  26
      H6X     HAL2  0.0900  26
      H6Y     HAL2  0.0900  26
      C37     CTL2 -0.1800  27
      H7X     HAL2  0.0900  27
      H7Y     HAL2  0.0900  27
      C38     CTL2 -0.1800  28
      H8X     HAL2  0.0900  28
      H8Y     HAL2  0.0900  28
      C39     CTL2 -0.1800  29
      H9X     HAL2  0.0900  29
      H9Y     HAL2  0.0900  29
     C310     CTL2 -0.1800  30
     H10X     HAL2  0.0900  30
     H10Y     HAL2  0.0900  30
     C311     CTL2 -0.1800  31
     H11X     HAL2  0.0900  31
     H11Y     HAL2  0.0900  31
     C312     CTL2 -0.1800  32
     H12X     HAL2  0.0900  32
     H12Y     HAL2  0.0900  32
     C313     CTL2 -0.1800  33
     H13X     HAL2  0.0900  33
     H13Y     HAL2  0.0900  33
     C314     CTL2 -0.1800  34
     H14X     HAL2  0.0900  34
     H14Y     HAL2  0.0900  34
     C315     CTL2 -0.1800  35
     H15X     HAL2  0.0900  35
     H15Y     HAL2  0.0900  35
     C316     CTL2 -0.1800  36
     H16X     HAL2  0.0900  36
     H16Y     HAL2  0.0900  36
     C317     CTL2 -0.1800  37
     H17X     HAL2  0.0900  37
     H17Y     HAL2  0.0900  37
     C318     CTL3 -0.2700  38
     H18X     HAL3  0.0900  38
     H18Y     HAL3  0.0900  38
     H18Z     HAL3  0.0900  38
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPG ]
; 1-Stearoyl-2-Arachidonyl-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CEL1 -0.1500   8
      H5R     HEL1  0.1500   8
      C26     CEL1 -0.1500   9
      H6R     HEL1  0.1500   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CEL1 -0.1500  11
      H8R     HEL1  0.1500  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CEL1 -0.1500  14
     H11R     HEL1  0.1500  14
     C212     CEL1 -0.1500  15
     H12R     HEL1  0.1500  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CEL1 -0.1500  17
     H14R     HEL1  0.1500  17
     C215     CEL1 -0.1500  18
     H15R     HEL1  0.1500  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CTL2 -0.1800  22
     H19R     HAL2  0.0900  22
     H19S     HAL2  0.0900  22
     C220     CTL3 -0.2700  23
     H20R     HAL3  0.0900  23
     H20S     HAL3  0.0900  23
     H20T     HAL3  0.0900  23
      C33     CTL2 -0.1800  24
      H3X     HAL2  0.0900  24
      H3Y     HAL2  0.0900  24
      C34     CTL2 -0.1800  25
      H4X     HAL2  0.0900  25
      H4Y     HAL2  0.0900  25
      C35     CTL2 -0.1800  26
      H5X     HAL2  0.0900  26
      H5Y     HAL2  0.0900  26
      C36     CTL2 -0.1800  27
      H6X     HAL2  0.0900  27
      H6Y     HAL2  0.0900  27
      C37     CTL2 -0.1800  28
      H7X     HAL2  0.0900  28
      H7Y     HAL2  0.0900  28
      C38     CTL2 -0.1800  29
      H8X     HAL2  0.0900  29
      H8Y     HAL2  0.0900  29
      C39     CTL2 -0.1800  30
      H9X     HAL2  0.0900  30
      H9Y     HAL2  0.0900  30
     C310     CTL2 -0.1800  31
     H10X     HAL2  0.0900  31
     H10Y     HAL2  0.0900  31
     C311     CTL2 -0.1800  32
     H11X     HAL2  0.0900  32
     H11Y     HAL2  0.0900  32
     C312     CTL2 -0.1800  33
     H12X     HAL2  0.0900  33
     H12Y     HAL2  0.0900  33
     C313     CTL2 -0.1800  34
     H13X     HAL2  0.0900  34
     H13Y     HAL2  0.0900  34
     C314     CTL2 -0.1800  35
     H14X     HAL2  0.0900  35
     H14Y     HAL2  0.0900  35
     C315     CTL2 -0.1800  36
     H15X     HAL2  0.0900  36
     H15Y     HAL2  0.0900  36
     C316     CTL2 -0.1800  37
     H16X     HAL2  0.0900  37
     H16Y     HAL2  0.0900  37
     C317     CTL2 -0.1800  38
     H17X     HAL2  0.0900  38
     H17Y     HAL2  0.0900  38
     C318     CTL3 -0.2700  39
     H18X     HAL3  0.0900  39
     H18Y     HAL3  0.0900  39
     H18Z     HAL3  0.0900  39
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SAPS ]
; 1-Stearoyl-2-Arachidonyl-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CEL1 -0.1500   8
      H5R     HEL1  0.1500   8
      C26     CEL1 -0.1500   9
      H6R     HEL1  0.1500   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CEL1 -0.1500  11
      H8R     HEL1  0.1500  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CEL1 -0.1500  14
     H11R     HEL1  0.1500  14
     C212     CEL1 -0.1500  15
     H12R     HEL1  0.1500  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CEL1 -0.1500  17
     H14R     HEL1  0.1500  17
     C215     CEL1 -0.1500  18
     H15R     HEL1  0.1500  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CTL2 -0.1800  22
     H19R     HAL2  0.0900  22
     H19S     HAL2  0.0900  22
     C220     CTL3 -0.2700  23
     H20R     HAL3  0.0900  23
     H20S     HAL3  0.0900  23
     H20T     HAL3  0.0900  23
      C33     CTL2 -0.1800  24
      H3X     HAL2  0.0900  24
      H3Y     HAL2  0.0900  24
      C34     CTL2 -0.1800  25
      H4X     HAL2  0.0900  25
      H4Y     HAL2  0.0900  25
      C35     CTL2 -0.1800  26
      H5X     HAL2  0.0900  26
      H5Y     HAL2  0.0900  26
      C36     CTL2 -0.1800  27
      H6X     HAL2  0.0900  27
      H6Y     HAL2  0.0900  27
      C37     CTL2 -0.1800  28
      H7X     HAL2  0.0900  28
      H7Y     HAL2  0.0900  28
      C38     CTL2 -0.1800  29
      H8X     HAL2  0.0900  29
      H8Y     HAL2  0.0900  29
      C39     CTL2 -0.1800  30
      H9X     HAL2  0.0900  30
      H9Y     HAL2  0.0900  30
     C310     CTL2 -0.1800  31
     H10X     HAL2  0.0900  31
     H10Y     HAL2  0.0900  31
     C311     CTL2 -0.1800  32
     H11X     HAL2  0.0900  32
     H11Y     HAL2  0.0900  32
     C312     CTL2 -0.1800  33
     H12X     HAL2  0.0900  33
     H12Y     HAL2  0.0900  33
     C313     CTL2 -0.1800  34
     H13X     HAL2  0.0900  34
     H13Y     HAL2  0.0900  34
     C314     CTL2 -0.1800  35
     H14X     HAL2  0.0900  35
     H14Y     HAL2  0.0900  35
     C315     CTL2 -0.1800  36
     H15X     HAL2  0.0900  36
     H15Y     HAL2  0.0900  36
     C316     CTL2 -0.1800  37
     H16X     HAL2  0.0900  37
     H16Y     HAL2  0.0900  37
     C317     CTL2 -0.1800  38
     H17X     HAL2  0.0900  38
     H17Y     HAL2  0.0900  38
     C318     CTL3 -0.2700  39
     H18X     HAL3  0.0900  39
     H18Y     HAL3  0.0900  39
     H18Z     HAL3  0.0900  39
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ SDPA ]
; 1-Stearoyl-2-Docosahexaenoyl-Phosphatidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CEL1 -0.1500   5
      H4R     HEL1  0.1500   5
      C25     CEL1 -0.1500   6
      H5R     HEL1  0.1500   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CEL1 -0.1500   8
      H7R     HEL1  0.1500   8
      C28     CEL1 -0.1500   9
      H8R     HEL1  0.1500   9
      C29     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CEL1 -0.1500  12
     H11R     HEL1  0.1500  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CEL1 -0.1500  14
     H13R     HEL1  0.1500  14
     C214     CEL1 -0.1500  15
     H14R     HEL1  0.1500  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CEL1 -0.1500  17
     H16R     HEL1  0.1500  17
     C217     CEL1 -0.1500  18
     H17R     HEL1  0.1500  18
     C218     CTL2 -0.1800  19
     H18R     HAL2  0.0900  19
     H18S     HAL2  0.0900  19
     C219     CEL1 -0.1500  20
     H19R     HEL1  0.1500  20
     C220     CEL1 -0.1500  21
     H20R     HEL1  0.1500  21
     C221     CTL2 -0.1800  22
     H21R     HAL2  0.0900  22
     H21S     HAL2  0.0900  22
     C222     CTL3 -0.2700  23
     H22R     HAL3  0.0900  23
     H22S     HAL3  0.0900  23
     H22T     HAL3  0.0900  23
      C33     CTL2 -0.1800  24
      H3X     HAL2  0.0900  24
      H3Y     HAL2  0.0900  24
      C34     CTL2 -0.1800  25
      H4X     HAL2  0.0900  25
      H4Y     HAL2  0.0900  25
      C35     CTL2 -0.1800  26
      H5X     HAL2  0.0900  26
      H5Y     HAL2  0.0900  26
      C36     CTL2 -0.1800  27
      H6X     HAL2  0.0900  27
      H6Y     HAL2  0.0900  27
      C37     CTL2 -0.1800  28
      H7X     HAL2  0.0900  28
      H7Y     HAL2  0.0900  28
      C38     CTL2 -0.1800  29
      H8X     HAL2  0.0900  29
      H8Y     HAL2  0.0900  29
      C39     CTL2 -0.1800  30
      H9X     HAL2  0.0900  30
      H9Y     HAL2  0.0900  30
     C310     CTL2 -0.1800  31
     H10X     HAL2  0.0900  31
     H10Y     HAL2  0.0900  31
     C311     CTL2 -0.1800  32
     H11X     HAL2  0.0900  32
     H11Y     HAL2  0.0900  32
     C312     CTL2 -0.1800  33
     H12X     HAL2  0.0900  33
     H12Y     HAL2  0.0900  33
     C313     CTL2 -0.1800  34
     H13X     HAL2  0.0900  34
     H13Y     HAL2  0.0900  34
     C314     CTL2 -0.1800  35
     H14X     HAL2  0.0900  35
     H14Y     HAL2  0.0900  35
     C315     CTL2 -0.1800  36
     H15X     HAL2  0.0900  36
     H15Y     HAL2  0.0900  36
     C316     CTL2 -0.1800  37
     H16X     HAL2  0.0900  37
     H16Y     HAL2  0.0900  37
     C317     CTL2 -0.1800  38
     H17X     HAL2  0.0900  38
     H17Y     HAL2  0.0900  38
     C318     CTL3 -0.2700  39
     H18X     HAL3  0.0900  39
     H18Y     HAL3  0.0900  39
     H18Z     HAL3  0.0900  39
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  C220
     C220  H20R
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SDPE ]
; 1-Stearoyl-2-Docosahexaenoyl-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CEL1 -0.1500   6
      H4R     HEL1  0.1500   6
      C25     CEL1 -0.1500   7
      H5R     HEL1  0.1500   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CEL1 -0.1500   9
      H7R     HEL1  0.1500   9
      C28     CEL1 -0.1500  10
      H8R     HEL1  0.1500  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CEL1 -0.1500  18
     H16R     HEL1  0.1500  18
     C217     CEL1 -0.1500  19
     H17R     HEL1  0.1500  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CEL1 -0.1500  21
     H19R     HEL1  0.1500  21
     C220     CEL1 -0.1500  22
     H20R     HEL1  0.1500  22
     C221     CTL2 -0.1800  23
     H21R     HAL2  0.0900  23
     H21S     HAL2  0.0900  23
     C222     CTL3 -0.2700  24
     H22R     HAL3  0.0900  24
     H22S     HAL3  0.0900  24
     H22T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL2 -0.1800  38
     H16X     HAL2  0.0900  38
     H16Y     HAL2  0.0900  38
     C317     CTL2 -0.1800  39
     H17X     HAL2  0.0900  39
     H17Y     HAL2  0.0900  39
     C318     CTL3 -0.2700  40
     H18X     HAL3  0.0900  40
     H18Y     HAL3  0.0900  40
     H18Z     HAL3  0.0900  40
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  C220
     C220  H20R
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SDPG ]
; 1-Stearoyl-2-Docosahexaenoyl-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CEL1 -0.1500   7
      H4R     HEL1  0.1500   7
      C25     CEL1 -0.1500   8
      H5R     HEL1  0.1500   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CEL1 -0.1500  10
      H7R     HEL1  0.1500  10
      C28     CEL1 -0.1500  11
      H8R     HEL1  0.1500  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CEL1 -0.1500  14
     H11R     HEL1  0.1500  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CEL1 -0.1500  16
     H13R     HEL1  0.1500  16
     C214     CEL1 -0.1500  17
     H14R     HEL1  0.1500  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CEL1 -0.1500  19
     H16R     HEL1  0.1500  19
     C217     CEL1 -0.1500  20
     H17R     HEL1  0.1500  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CEL1 -0.1500  22
     H19R     HEL1  0.1500  22
     C220     CEL1 -0.1500  23
     H20R     HEL1  0.1500  23
     C221     CTL2 -0.1800  24
     H21R     HAL2  0.0900  24
     H21S     HAL2  0.0900  24
     C222     CTL3 -0.2700  25
     H22R     HAL3  0.0900  25
     H22S     HAL3  0.0900  25
     H22T     HAL3  0.0900  25
      C33     CTL2 -0.1800  26
      H3X     HAL2  0.0900  26
      H3Y     HAL2  0.0900  26
      C34     CTL2 -0.1800  27
      H4X     HAL2  0.0900  27
      H4Y     HAL2  0.0900  27
      C35     CTL2 -0.1800  28
      H5X     HAL2  0.0900  28
      H5Y     HAL2  0.0900  28
      C36     CTL2 -0.1800  29
      H6X     HAL2  0.0900  29
      H6Y     HAL2  0.0900  29
      C37     CTL2 -0.1800  30
      H7X     HAL2  0.0900  30
      H7Y     HAL2  0.0900  30
      C38     CTL2 -0.1800  31
      H8X     HAL2  0.0900  31
      H8Y     HAL2  0.0900  31
      C39     CTL2 -0.1800  32
      H9X     HAL2  0.0900  32
      H9Y     HAL2  0.0900  32
     C310     CTL2 -0.1800  33
     H10X     HAL2  0.0900  33
     H10Y     HAL2  0.0900  33
     C311     CTL2 -0.1800  34
     H11X     HAL2  0.0900  34
     H11Y     HAL2  0.0900  34
     C312     CTL2 -0.1800  35
     H12X     HAL2  0.0900  35
     H12Y     HAL2  0.0900  35
     C313     CTL2 -0.1800  36
     H13X     HAL2  0.0900  36
     H13Y     HAL2  0.0900  36
     C314     CTL2 -0.1800  37
     H14X     HAL2  0.0900  37
     H14Y     HAL2  0.0900  37
     C315     CTL2 -0.1800  38
     H15X     HAL2  0.0900  38
     H15Y     HAL2  0.0900  38
     C316     CTL2 -0.1800  39
     H16X     HAL2  0.0900  39
     H16Y     HAL2  0.0900  39
     C317     CTL2 -0.1800  40
     H17X     HAL2  0.0900  40
     H17Y     HAL2  0.0900  40
     C318     CTL3 -0.2700  41
     H18X     HAL3  0.0900  41
     H18Y     HAL3  0.0900  41
     H18Z     HAL3  0.0900  41
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  C220
     C220  H20R
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SDPS ]
; 1-Stearoyl-2-Docosahexaenoyl-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CEL1 -0.1500   7
      H4R     HEL1  0.1500   7
      C25     CEL1 -0.1500   8
      H5R     HEL1  0.1500   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CEL1 -0.1500  10
      H7R     HEL1  0.1500  10
      C28     CEL1 -0.1500  11
      H8R     HEL1  0.1500  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CEL1 -0.1500  14
     H11R     HEL1  0.1500  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CEL1 -0.1500  16
     H13R     HEL1  0.1500  16
     C214     CEL1 -0.1500  17
     H14R     HEL1  0.1500  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CEL1 -0.1500  19
     H16R     HEL1  0.1500  19
     C217     CEL1 -0.1500  20
     H17R     HEL1  0.1500  20
     C218     CTL2 -0.1800  21
     H18R     HAL2  0.0900  21
     H18S     HAL2  0.0900  21
     C219     CEL1 -0.1500  22
     H19R     HEL1  0.1500  22
     C220     CEL1 -0.1500  23
     H20R     HEL1  0.1500  23
     C221     CTL2 -0.1800  24
     H21R     HAL2  0.0900  24
     H21S     HAL2  0.0900  24
     C222     CTL3 -0.2700  25
     H22R     HAL3  0.0900  25
     H22S     HAL3  0.0900  25
     H22T     HAL3  0.0900  25
      C33     CTL2 -0.1800  26
      H3X     HAL2  0.0900  26
      H3Y     HAL2  0.0900  26
      C34     CTL2 -0.1800  27
      H4X     HAL2  0.0900  27
      H4Y     HAL2  0.0900  27
      C35     CTL2 -0.1800  28
      H5X     HAL2  0.0900  28
      H5Y     HAL2  0.0900  28
      C36     CTL2 -0.1800  29
      H6X     HAL2  0.0900  29
      H6Y     HAL2  0.0900  29
      C37     CTL2 -0.1800  30
      H7X     HAL2  0.0900  30
      H7Y     HAL2  0.0900  30
      C38     CTL2 -0.1800  31
      H8X     HAL2  0.0900  31
      H8Y     HAL2  0.0900  31
      C39     CTL2 -0.1800  32
      H9X     HAL2  0.0900  32
      H9Y     HAL2  0.0900  32
     C310     CTL2 -0.1800  33
     H10X     HAL2  0.0900  33
     H10Y     HAL2  0.0900  33
     C311     CTL2 -0.1800  34
     H11X     HAL2  0.0900  34
     H11Y     HAL2  0.0900  34
     C312     CTL2 -0.1800  35
     H12X     HAL2  0.0900  35
     H12Y     HAL2  0.0900  35
     C313     CTL2 -0.1800  36
     H13X     HAL2  0.0900  36
     H13Y     HAL2  0.0900  36
     C314     CTL2 -0.1800  37
     H14X     HAL2  0.0900  37
     H14Y     HAL2  0.0900  37
     C315     CTL2 -0.1800  38
     H15X     HAL2  0.0900  38
     H15Y     HAL2  0.0900  38
     C316     CTL2 -0.1800  39
     H16X     HAL2  0.0900  39
     H16Y     HAL2  0.0900  39
     C317     CTL2 -0.1800  40
     H17X     HAL2  0.0900  40
     H17Y     HAL2  0.0900  40
     C318     CTL3 -0.2700  41
     H18X     HAL3  0.0900  41
     H18Y     HAL3  0.0900  41
     H18Z     HAL3  0.0900  41
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  C220
     C220  H20R
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ SLPA ]
; 1-Stearoyl-2-Linoleoyl-Phosphotidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CEL1 -0.1500  13
     H12R     HEL1  0.1500  13
     C213     CEL1 -0.1500  14
     H13R     HEL1  0.1500  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL2 -0.1800  33
     H16X     HAL2  0.0900  33
     H16Y     HAL2  0.0900  33
     C317     CTL2 -0.1800  34
     H17X     HAL2  0.0900  34
     H17Y     HAL2  0.0900  34
     C318     CTL3 -0.2700  35
     H18X     HAL3  0.0900  35
     H18Y     HAL3  0.0900  35
     H18Z     HAL3  0.0900  35
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SLPC ]
; 1-Stearoyl-2-Linoleoyl-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SLPE ]
; 1-Stearoyl-2-Linoleoyl-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SLPG ]
; 1-Stearoyl-2-Linoleoyl-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CEL1 -0.1500  15
     H12R     HEL1  0.1500  15
     C213     CEL1 -0.1500  16
     H13R     HEL1  0.1500  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL3 -0.2700  37
     H18X     HAL3  0.0900  37
     H18Y     HAL3  0.0900  37
     H18Z     HAL3  0.0900  37
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z

[ SLPS ]
; 1-Stearoyl-2-Linoleoyl-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CEL1 -0.1500  15
     H12R     HEL1  0.1500  15
     C213     CEL1 -0.1500  16
     H13R     HEL1  0.1500  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL3 -0.2700  37
     H18X     HAL3  0.0900  37
     H18Y     HAL3  0.0900  37
     H18Z     HAL3  0.0900  37
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ SOPA ]
; 1-Stearoyl-2-Oleoyl-Phosphatidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H91     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H101     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL2 -0.1800  33
     H16X     HAL2  0.0900  33
     H16Y     HAL2  0.0900  33
     C317     CTL2 -0.1800  34
     H17X     HAL2  0.0900  34
     H17Y     HAL2  0.0900  34
     C318     CTL3 -0.2700  35
     H18X     HAL3  0.0900  35
     H18Y     HAL3  0.0900  35
     H18Z     HAL3  0.0900  35
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SOPE ]
; 1-Stearoyl-2-Oleoyl-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H91     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H101     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
       C1   O11
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SOPG ]
; 1-Stearoyl-2-Oleoyl-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H91     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H101     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL3 -0.2700  37
     H18X     HAL3  0.0900  37
     H18Y     HAL3  0.0900  37
     H18Z     HAL3  0.0900  37
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SOPS ]
; 1-Stearoyl-2-Oleoyl-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H91     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H101     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL3 -0.2700  37
     H18X     HAL3  0.0900  37
     H18Y     HAL3  0.0900  37
     H18Z     HAL3  0.0900  37
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ TIPA ]
; 
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CEL1 -0.1500   8
      H7R     HEL1  0.1500   8
      C28     CEL1 -0.1500   9
      H8R     HEL1  0.1500   9
      C29     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CEL1 -0.1500  12
     H11R     HEL1  0.1500  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CEL1 -0.1500  14
     H13R     HEL1  0.1500  14
     C214     CEL1 -0.1500  15
     H14R     HEL1  0.1500  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CEL1 -0.1500  25
      H9X     HEL1  0.1500  25
     C310     CEL1 -0.1500  26
     H10X     HEL1  0.1500  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CEL1 -0.1500  28
     H12X     HEL1  0.1500  28
     C313     CEL1 -0.1500  29
     H13X     HEL1  0.1500  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CEL1 -0.1500  31
     H15X     HEL1  0.1500  31
     C316     CEL1 -0.1500  32
     H16X     HEL1  0.1500  32
     C317     CTL2 -0.1800  33
     H17X     HAL2  0.0900  33
     H17Y     HAL2  0.0900  33
     C318     CTL3 -0.2700  34
     H18X     HAL3  0.0900  34
     H18Y     HAL3  0.0900  34
     H18Z     HAL3  0.0900  34
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      C21   O21
      C21   C22
      C21   O22
      C22   C23
      C22   H2R
      C22   H2S
      C23   C24
      C23   H3R
      C23   H3S
      C24   C25
      C24   H4R
      C24   H4S
      C25   C26
      C25   H5R
      C25   H5S
      C26   C27
      C26   H6R
      C26   H6S
      C27   C28
      C27   H7R
      C28   C29
      C28   H8R
      C29  C210
      C29   H9R
      C29   H9S
     C210  C211
     C210  H10R
     C211  C212
     C211  H11R
     C212  C213
     C212  H12R
     C212  H12S
     C213  C214
     C213  H13R
     C214  C215
     C214  H14R
     C215  C216
     C215  H15R
     C215  H15S
     C216  H16T
     C216  H16R
     C216  H16S
      C31   O31
      C31   C32
      C31   O32
      C32   C33
      C32   H2X
      C32   H2Y
      C33   C34
      C33   H3X
      C33   H3Y
      C34   C35
      C34   H4X
      C34   H4Y
      C35   C36
      C35   H5X
      C35   H5Y
      C36   C37
      C36   H6X
      C36   H6Y
      C37   C38
      C37   H7X
      C37   H7Y
      C38   C39
      C38   H8X
      C38   H8Y
      C39  C310
      C39   H9X
     C310  C311
     C310  H10X
     C311  C312
     C311  H11X
     C311  H11Y
     C312  C313
     C312  H12X
     C313  C314
     C313  H13X
     C314  C315
     C314  H14X
     C314  H14Y
     C315  C316
     C315  H15X
     C316  C317
     C316  H16X
     C317  C318
     C317  H17X
     C317  H17Y
     C318  H18Z
     C318  H18X
     C318  H18Y
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ TSPC ]
; 3-dotricontahexaenoyl-2-stearoyl-D-glycero-1-phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CEL1 -0.1500  32
     H14X     HEL1  0.1500  32
     C315     CEL1 -0.1500  33
     H15X     HEL1  0.1500  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CEL1 -0.1500  35
     H17X     HEL1  0.1500  35
     C318     CEL1 -0.1500  36
     H18X     HEL1  0.1500  36
     C319     CTL2 -0.1800  37
     H19X     HAL2  0.0900  37
     H19Y     HAL2  0.0900  37
     C320     CEL1 -0.1500  38
     H20X     HEL1  0.1500  38
     C321     CEL1 -0.1500  39
     H21X     HEL1  0.1500  39
     C322     CTL2 -0.1800  40
     H22X     HAL2  0.0900  40
     H22Y     HAL2  0.0900  40
     C323     CEL1 -0.1500  41
     H23X     HEL1  0.1500  41
     C324     CEL1 -0.1500  42
     H24X     HEL1  0.1500  42
     C325     CTL2 -0.1800  43
     H25X     HAL2  0.0900  43
     H25Y     HAL2  0.0900  43
     C326     CEL1 -0.1500  44
     H26X     HEL1  0.1500  44
     C327     CEL1 -0.1500  45
     H27X     HEL1  0.1500  45
     C328     CTL2 -0.1800  46
     H28X     HAL2  0.0900  46
     H28Y     HAL2  0.0900  46
     C329     CEL1 -0.1500  47
     H29X     HEL1  0.1500  47
     C330     CEL1 -0.1500  48
     H30X     HEL1  0.1500  48
     C331     CTL2 -0.1800  49
     H31X     HAL2  0.0900  49
     H31Y     HAL2  0.0900  49
     C332     CTL3 -0.2700  50
     H32X     HAL3  0.0900  50
     H32Y     HAL3  0.0900  50
     H32Z     HAL3  0.0900  50
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  C315
     C315  H15X
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  C318
     C318  H18X
     C318  C319
     C319  H19X
     C319  H19Y
     C319  C320
     C320  H20X
     C320  C321
     C321  H21X
     C321  C322
     C322  H22X
     C322  H22Y
     C322  C323
     C323  H23X
     C323  C324
     C324  H24X
     C324  C325
     C325  H25X
     C325  H25Y
     C325  C326
     C326  H26X
     C326  C327
     C327  H27X
     C327  C328
     C328  H28X
     C328  H28Y
     C328  C329
     C329  H29X
     C329  C330
     C330  H30X
     C330  C331
     C331  H31X
     C331  H31Y
     C331  C332
     C332  H32X
     C332  H32Y
     C332  H32Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

; residue topologies from file toppar_c36_jul22/stream/lipid/toppar_all36_lipid_prot.str

[ CYSF ]
; Cysteine-Farnesyl
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
        C        C  0.5100   2
        O        O -0.5100   2
       CB      CT2 -0.1300   3
      HB1      HA2  0.0900   3
      HB2      HA2  0.0900   3
       SG        S -0.1000   3
       C1    CG321 -0.1300   3
      H1A     HGA2  0.0900   3
      H1B     HGA2  0.0900   3
       C2    CG2D1 -0.1500   4
      H2A     HGA4  0.1500   4
       C3    CG2D1  0.0000   5
       C4    CG331 -0.2700   6
      H4A     HGA3  0.0900   6
      H4B     HGA3  0.0900   6
      H4C     HGA3  0.0900   6
       C5    CG321 -0.1800   7
      H5A     HGA2  0.0900   7
      H5B     HGA2  0.0900   7
       C6    CG321 -0.1800   8
      H6A     HGA2  0.0900   8
      H6B     HGA2  0.0900   8
       C7    CG2D1 -0.1500   9
      H7A     HGA4  0.1500   9
       C8    CG2D1  0.0000  10
       C9    CG331 -0.2700  11
      H9A     HGA3  0.0900  11
      H9B     HGA3  0.0900  11
      H9C     HGA3  0.0900  11
      C10    CG321 -0.1800  12
     H10A     HGA2  0.0900  12
     H10B     HGA2  0.0900  12
      C11    CG321 -0.1800  13
     H11A     HGA2  0.0900  13
     H11B     HGA2  0.0900  13
      C12    CG2D1 -0.1500  14
     H12A     HGA4  0.1500  14
      C13    CG2D1  0.0000  15
      C14    CG331 -0.2700  16
     H14A     HGA3  0.0900  16
     H14B     HGA3  0.0900  16
     H14C     HGA3  0.0900  16
      C15    CG331 -0.2700  17
     H15A     HGA3  0.0900  17
     H15B     HGA3  0.0900  17
     H15C     HGA3  0.0900  17
  [ bonds ]
       CB    CA
       SG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       SG    C1
        O     C
       C1    C2
       C3    C4
       C3    C5
       C2    C3
       C1   H1A
       C1   H1B
       C2   H2A
       C4   H4A
       C4   H4B
       C4   H4C
       C5   H5A
       C5   H5B
       C5    C6
       C6    C7
       C8    C9
       C8   C10
       C7    C8
       C6   H6A
       C6   H6B
       C7   H7A
       C9   H9A
       C9   H9B
       C9   H9C
      C10  H10A
      C10  H10B
      C10   C11
      C11   C12
      C13   C14
      C13   C15
      C12   C13
      C11  H11A
      C11  H11B
      C12  H12A
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C

[ CYSG ]
; Cysteine-Geranyl
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
        C        C  0.5100   2
        O        O -0.5100   2
       CB      CT2 -0.1300   3
      HB1      HA2  0.0900   3
      HB2      HA2  0.0900   3
       SG        S -0.1000   3
       C1    CG321 -0.1300   3
      H1A     HGA2  0.0900   3
      H1B     HGA2  0.0900   3
       C2    CG2D1 -0.1500   4
      H2A     HGA4  0.1500   4
       C3    CG2D1  0.0000   5
       C4    CG331 -0.2700   6
      H4A     HGA3  0.0900   6
      H4B     HGA3  0.0900   6
      H4C     HGA3  0.0900   6
       C5    CG321 -0.1800   7
      H5A     HGA2  0.0900   7
      H5B     HGA2  0.0900   7
       C6    CG321 -0.1800   8
      H6A     HGA2  0.0900   8
      H6B     HGA2  0.0900   8
       C7    CG2D1 -0.1500   9
      H7A     HGA4  0.1500   9
       C8    CG2D1  0.0000  10
       C9    CG331 -0.2700  11
      H9A     HGA3  0.0900  11
      H9B     HGA3  0.0900  11
      H9C     HGA3  0.0900  11
      C10    CG321 -0.1800  12
     H10A     HGA2  0.0900  12
     H10B     HGA2  0.0900  12
      C11    CG321 -0.1800  13
     H11A     HGA2  0.0900  13
     H11B     HGA2  0.0900  13
      C12    CG2D1 -0.1500  14
     H12A     HGA4  0.1500  14
      C13    CG2D1  0.0000  15
      C14    CG331 -0.2700  16
     H14A     HGA3  0.0900  16
     H14B     HGA3  0.0900  16
     H14C     HGA3  0.0900  16
      C15    CG321 -0.1800  17
     H15A     HGA2  0.0900  17
     H15B     HGA2  0.0900  17
      C16    CG321 -0.1800  18
     H16A     HGA2  0.0900  18
     H16B     HGA2  0.0900  18
      C17    CG2D1 -0.1500  19
     H17A     HGA4  0.1500  19
      C18    CG2D1  0.0000  20
      C19    CG331 -0.2700  21
     H19A     HGA3  0.0900  21
     H19B     HGA3  0.0900  21
     H19C     HGA3  0.0900  21
      C20    CG331 -0.2700  22
     H20A     HGA3  0.0900  22
     H20B     HGA3  0.0900  22
     H20C     HGA3  0.0900  22
  [ bonds ]
       CB    CA
       SG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       SG    C1
        O     C
       C1    C2
       C3    C4
       C3    C5
       C2    C3
       C1   H1A
       C1   H1B
       C2   H2A
       C4   H4A
       C4   H4B
       C4   H4C
       C5   H5A
       C5   H5B
       C5    C6
       C6    C7
       C8    C9
       C8   C10
       C7    C8
       C6   H6A
       C6   H6B
       C7   H7A
       C9   H9A
       C9   H9B
       C9   H9C
      C10  H10A
      C10  H10B
      C10   C11
      C11   C12
      C13   C14
      C13   C15
      C12   C13
      C11  H11A
      C11  H11B
      C12  H12A
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15   C16
      C16   C17
      C18   C19
      C18   C20
      C17   C18
      C16  H16A
      C16  H16B
      C17  H17A
      C19  H19A
      C19  H19B
      C19  H19C
      C20  H20A
      C20  H20B
      C20  H20C

[ CYSL ]
; cysteine-triacylhexadecane??
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
        C        C  0.5100   2
        O        O -0.5100   2
       CB      CT2 -0.1300   3
      HB1      HA2  0.0900   3
      HB2      HA2  0.0900   3
       SG        S -0.1000   3
       C1    CG321 -0.1300   3
      H1A     HGA2  0.0900   3
      H1B     HGA2  0.0900   3
      CA1        C  0.5500   4
      OA1        O -0.6000   4
      CA2     CTL2 -0.0700   4
      H2A     HAL2  0.0600   4
      H2B     HAL2  0.0600   4
      C11     CTL1  0.1700   5
      H11     HAL1  0.0900   5
      O11      OSL -0.4900   5
      CX1       CL  0.9000   5
      OX1      OBL -0.6300   5
      CX2     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C12     CTL2  0.0800   6
     H12R     HAL2  0.0900   6
     H12S     HAL2  0.0900   6
      O12      OSL -0.4900   6
      CD1       CL  0.9000   6
      OD1      OBL -0.6300   6
      CD2     CTL2 -0.2200   6
      H2D     HAL2  0.0900   6
      H2E     HAL2  0.0900   6
      CA3     CTL2 -0.1800   7
      H3A     HAL2  0.0900   7
      H3B     HAL2  0.0900   7
      CA4     CTL2 -0.1800   8
      H4A     HAL2  0.0900   8
      H4B     HAL2  0.0900   8
      CA5     CTL2 -0.1800   9
      H5A     HAL2  0.0900   9
      H5B     HAL2  0.0900   9
      CA6     CTL2 -0.1800  10
      H6A     HAL2  0.0900  10
      H6B     HAL2  0.0900  10
      CA7     CTL2 -0.1800  11
      H7A     HAL2  0.0900  11
      H7B     HAL2  0.0900  11
      CA8     CTL2 -0.1800  12
      H8A     HAL2  0.0900  12
      H8B     HAL2  0.0900  12
      CA9     CTL2 -0.1800  13
      H9A     HAL2  0.0900  13
      H9B     HAL2  0.0900  13
     CA10     CTL2 -0.1800  14
     H10A     HAL2  0.0900  14
     H10B     HAL2  0.0900  14
     CA11     CTL2 -0.1800  15
     H11A     HAL2  0.0900  15
     H11B     HAL2  0.0900  15
     CA12     CTL2 -0.1800  16
     H12A     HAL2  0.0900  16
     H12B     HAL2  0.0900  16
     CA13     CTL2 -0.1800  17
     H13A     HAL2  0.0900  17
     H13B     HAL2  0.0900  17
     CA14     CTL2 -0.1800  18
     H14A     HAL2  0.0900  18
     H14B     HAL2  0.0900  18
     CA15     CTL2 -0.1800  19
     H15A     HAL2  0.0900  19
     H15B     HAL2  0.0900  19
     CA16     CTL3 -0.2700  20
     H16A     HAL3  0.0900  20
     H16B     HAL3  0.0900  20
     H16C     HAL3  0.0900  20
      CD3     CTL2 -0.1800  21
      H3D     HAL2  0.0900  21
      H3E     HAL2  0.0900  21
      CD4     CTL2 -0.1800  22
      H4D     HAL2  0.0900  22
      H4E     HAL2  0.0900  22
      CD5     CTL2 -0.1800  23
      H5D     HAL2  0.0900  23
      H5E     HAL2  0.0900  23
      CD6     CTL2 -0.1800  24
      H6D     HAL2  0.0900  24
      H6E     HAL2  0.0900  24
      CD7     CTL2 -0.1800  25
      H7D     HAL2  0.0900  25
      H7E     HAL2  0.0900  25
      CD8     CTL2 -0.1800  26
      H8D     HAL2  0.0900  26
      H8E     HAL2  0.0900  26
      CD9     CTL2 -0.1800  27
      H9D     HAL2  0.0900  27
      H9E     HAL2  0.0900  27
     CD10     CTL2 -0.1800  28
     H10D     HAL2  0.0900  28
     H10E     HAL2  0.0900  28
     CD11     CTL2 -0.1800  29
     H11D     HAL2  0.0900  29
     H11E     HAL2  0.0900  29
     CD12     CTL2 -0.1800  30
     H12D     HAL2  0.0900  30
     H12E     HAL2  0.0900  30
     CD13     CTL2 -0.1800  31
     H13D     HAL2  0.0900  31
     H13E     HAL2  0.0900  31
     CD14     CTL2 -0.1800  32
     H14D     HAL2  0.0900  32
     H14E     HAL2  0.0900  32
     CD15     CTL2 -0.1800  33
     H15D     HAL2  0.0900  33
     H15E     HAL2  0.0900  33
     CD16     CTL3 -0.2700  34
     H16D     HAL3  0.0900  34
     H16E     HAL3  0.0900  34
     H16F     HAL3  0.0900  34
      CX3     CTL2 -0.1800  35
      H3X     HAL2  0.0900  35
      H3Y     HAL2  0.0900  35
      CX4     CTL2 -0.1800  36
      H4X     HAL2  0.0900  36
      H4Y     HAL2  0.0900  36
      CX5     CTL2 -0.1800  37
      H5X     HAL2  0.0900  37
      H5Y     HAL2  0.0900  37
      CX6     CTL2 -0.1800  38
      H6X     HAL2  0.0900  38
      H6Y     HAL2  0.0900  38
      CX7     CTL2 -0.1800  39
      H7X     HAL2  0.0900  39
      H7Y     HAL2  0.0900  39
      CX8     CTL2 -0.1800  40
      H8X     HAL2  0.0900  40
      H8Y     HAL2  0.0900  40
      CX9     CTL2 -0.1800  41
      H9X     HAL2  0.0900  41
      H9Y     HAL2  0.0900  41
     CX10     CTL2 -0.1800  42
     H10X     HAL2  0.0900  42
     H10Y     HAL2  0.0900  42
     CX11     CTL2 -0.1800  43
     H11X     HAL2  0.0900  43
     H11Y     HAL2  0.0900  43
     CX12     CTL2 -0.1800  44
     H12X     HAL2  0.0900  44
     H12Y     HAL2  0.0900  44
     CX13     CTL2 -0.1800  45
     H13X     HAL2  0.0900  45
     H13Y     HAL2  0.0900  45
     CX14     CTL2 -0.1800  46
     H14X     HAL2  0.0900  46
     H14Y     HAL2  0.0900  46
     CX15     CTL2 -0.1800  47
     H15X     HAL2  0.0900  47
     H15Y     HAL2  0.0900  47
     CX16     CTL3 -0.2700  48
     H16X     HAL3  0.0900  48
     H16Y     HAL3  0.0900  48
     H16Z     HAL3  0.0900  48
  [ bonds ]
       CB    CA
       SG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
        O     C
       CB   HB2
       SG    C1
       C1   C11
       C1   H1A
       C1   H1B
      C11   C12
      C11   H11
      C11   O11
      C12   O12
      C12  H12R
      C12  H12S
      O12   CD1
      O11   CX1
        N   CA1
      CA1   OA1
      CA1   CA2
      CA2   H2A
      CA2   H2B
      CA2   CA3
      CA3   H3A
      CA3   H3B
      CA3   CA4
      CA4   H4A
      CA4   H4B
      CA4   CA5
      CA5   H5A
      CA5   H5B
      CA5   CA6
      CA6   H6A
      CA6   H6B
      CA6   CA7
      CA7   H7A
      CA7   H7B
      CA7   CA8
      CA8   H8A
      CA8   H8B
      CA8   CA9
      CA9   H9A
      CA9   H9B
      CA9  CA10
     CA10  H10A
     CA10  H10B
     CA10  CA11
     CA11  H11A
     CA11  H11B
     CA11  CA12
     CA12  H12A
     CA12  H12B
     CA12  CA13
     CA13  H13A
     CA13  H13B
     CA13  CA14
     CA14  H14A
     CA14  H14B
     CA14  CA15
     CA15  H15A
     CA15  H15B
     CA15  CA16
     CA16  H16A
     CA16  H16B
     CA16  H16C
      CD1   OD1
      CD1   CD2
      CD2   H2D
      CD2   H2E
      CD2   CD3
      CD3   H3D
      CD3   H3E
      CD3   CD4
      CD4   H4D
      CD4   H4E
      CD4   CD5
      CD5   H5D
      CD5   H5E
      CD5   CD6
      CD6   H6D
      CD6   H6E
      CD6   CD7
      CD7   H7D
      CD7   H7E
      CD7   CD8
      CD8   H8D
      CD8   H8E
      CD8   CD9
      CD9   H9D
      CD9   H9E
      CD9  CD10
     CD10  H10D
     CD10  H10E
     CD10  CD11
     CD11  H11D
     CD11  H11E
     CD11  CD12
     CD12  H12D
     CD12  H12E
     CD12  CD13
     CD13  H13D
     CD13  H13E
     CD13  CD14
     CD14  H14D
     CD14  H14E
     CD14  CD15
     CD15  H15D
     CD15  H15E
     CD15  CD16
     CD16  H16D
     CD16  H16E
     CD16  H16F
      CX1   OX1
      CX1   CX2
      CX2   H2X
      CX2   H2Y
      CX2   CX3
      CX3   H3X
      CX3   H3Y
      CX3   CX4
      CX4   H4X
      CX4   H4Y
      CX4   CX5
      CX5   H5X
      CX5   H5Y
      CX5   CX6
      CX6   H6X
      CX6   H6Y
      CX6   CX7
      CX7   H7X
      CX7   H7Y
      CX7   CX8
      CX8   H8X
      CX8   H8Y
      CX8   CX9
      CX9   H9X
      CX9   H9Y
      CX9  CX10
     CX10  H10X
     CX10  H10Y
     CX10  CX11
     CX11  H11X
     CX11  H11Y
     CX11  CX12
     CX12  H12X
     CX12  H12Y
     CX12  CX13
     CX13  H13X
     CX13  H13Y
     CX13  CX14
     CX14  H14X
     CX14  H14Y
     CX14  CX15
     CX15  H15X
     CX15  H15Y
     CX15  CX16
     CX16  H16X
     CX16  H16Y
     CX16  H16Z
  [ impropers ]
      CA1   OA1     N   CA2
        N   CA1    CA    HN
        C    CA    +N     O
      CD1   O12   CD2   OD1
      CX1   O11   CX2   OX1

[ CYSP ]
; Cysteine-Palmitate
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
        C        C  0.5100   2
        O        O -0.5100   2
       CB      CT2 -0.0500   3
      HB1      HA2  0.0900   3
      HB2      HA2  0.0900   3
       SG        S -0.3400   3
       C1       CL  0.6300   3
       O1      OBL -0.5200   3
       C2     CTL2 -0.0800   3
      H2A     HAL2  0.0900   3
      H2B     HAL2  0.0900   3
       C3     CTL2 -0.1800   4
      H3A     HAL2  0.0900   4
      H3B     HAL2  0.0900   4
       C4     CTL2 -0.1800   5
      H4A     HAL2  0.0900   5
      H4B     HAL2  0.0900   5
       C5     CTL2 -0.1800   6
      H5A     HAL2  0.0900   6
      H5B     HAL2  0.0900   6
       C6     CTL2 -0.1800   7
      H6A     HAL2  0.0900   7
      H6B     HAL2  0.0900   7
       C7     CTL2 -0.1800   8
      H7A     HAL2  0.0900   8
      H7B     HAL2  0.0900   8
       C8     CTL2 -0.1800   9
      H8A     HAL2  0.0900   9
      H8B     HAL2  0.0900   9
       C9     CTL2 -0.1800  10
      H9A     HAL2  0.0900  10
      H9B     HAL2  0.0900  10
      C10     CTL2 -0.1800  11
     H10A     HAL2  0.0900  11
     H10B     HAL2  0.0900  11
      C11     CTL2 -0.1800  12
     H11A     HAL2  0.0900  12
     H11B     HAL2  0.0900  12
      C12     CTL2 -0.1800  13
     H12A     HAL2  0.0900  13
     H12B     HAL2  0.0900  13
      C13     CTL2 -0.1800  14
     H13A     HAL2  0.0900  14
     H13B     HAL2  0.0900  14
      C14     CTL2 -0.1800  15
     H14A     HAL2  0.0900  15
     H14B     HAL2  0.0900  15
      C15     CTL2 -0.1800  16
     H15A     HAL2  0.0900  16
     H15B     HAL2  0.0900  16
      C16     CTL3 -0.2700  17
     H16A     HAL3  0.0900  17
     H16B     HAL3  0.0900  17
     H16C     HAL3  0.0900  17
  [ bonds ]
       CB    CA
       SG    CB
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       SG    C1
        O     C
       C1    O1
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C3   H3A
       C3   H3B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   H5A
       C5   H5B
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8   H8A
       C8   H8B
       C8    C9
       C9   H9A
       C9   H9B
       C9   C10
      C10  H10A
      C10  H10B
      C10   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12   C13
      C13  H13A
      C13  H13B
      C13   C14
      C14  H14A
      C14  H14B
      C14   C15
      C15  H15A
      C15  H15B
      C15   C16
      C16  H16A
      C16  H16B
      C16  H16C
  [ impropers ]
       C1    O1    SG    C2
        N    -C    CA    HN
        C    CA    +N     O

[ GLYM ]
; Glycine-myristate
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT2 -0.0200   1
      HA1      HB2  0.0900   1
      HA2      HB2  0.0900   1
        C        C  0.5100   2
        O        O -0.5100   2
       C1        C  0.5500   3
       O1        O -0.6000   3
       C2     CTL2 -0.0700   3
      H2A     HAL2  0.0600   3
      H2B     HAL2  0.0600   3
       C3     CTL2 -0.1800   4
      H3A     HAL2  0.0900   4
      H3B     HAL2  0.0900   4
       C4     CTL2 -0.1800   5
      H4A     HAL2  0.0900   5
      H4B     HAL2  0.0900   5
       C5     CTL2 -0.1800   6
      H5A     HAL2  0.0900   6
      H5B     HAL2  0.0900   6
       C6     CTL2 -0.1800   7
      H6A     HAL2  0.0900   7
      H6B     HAL2  0.0900   7
       C7     CTL2 -0.1800   8
      H7A     HAL2  0.0900   8
      H7B     HAL2  0.0900   8
       C8     CTL2 -0.1800   9
      H8A     HAL2  0.0900   9
      H8B     HAL2  0.0900   9
       C9     CTL2 -0.1800  10
      H9A     HAL2  0.0900  10
      H9B     HAL2  0.0900  10
      C10     CTL2 -0.1800  11
     H10A     HAL2  0.0900  11
     H10B     HAL2  0.0900  11
      C11     CTL2 -0.1800  12
     H11A     HAL2  0.0900  12
     H11B     HAL2  0.0900  12
      C12     CTL2 -0.1800  13
     H12A     HAL2  0.0900  13
     H12B     HAL2  0.0900  13
      C13     CTL2 -0.1800  14
     H13A     HAL2  0.0900  14
     H13B     HAL2  0.0900  14
      C14     CTL3 -0.2700  15
     H14A     HAL3  0.0900  15
     H14B     HAL3  0.0900  15
     H14C     HAL3  0.0900  15
  [ bonds ]
        N    HN
        N    CA
        C    CA
        C    +N
       CA   HA1
       CA   HA2
        N    C1
        O     C
       C1    O1
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C3   H3A
       C3   H3B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   H5A
       C5   H5B
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8   H8A
       C8   H8B
       C8    C9
       C9   H9A
       C9   H9B
       C9   C10
      C10  H10A
      C10  H10B
      C10   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12   C13
      C13  H13A
      C13  H13B
      C13   C14
      C14  H14A
      C14  H14B
      C14  H14C
  [ impropers ]
       C1    O1     N    C2
        N    C1    CA    HN
        C    CA    +N     O

[ LYSM ]
; Lysine-myristate
  [ atoms ]
        N      NH1 -0.4700   1
       HN        H  0.3100   1
       CA      CT1  0.0700   1
       HA      HB1  0.0900   1
       CB      CT2 -0.1800   2
      HB1      HA2  0.0900   2
      HB2      HA2  0.0900   2
       CG      CT2 -0.1800   3
      HG1      HA2  0.0900   3
      HG2      HA2  0.0900   3
       CD      CT2 -0.1800   4
      HD1      HA2  0.0900   4
      HD2      HA2  0.0900   4
       CE      CT2 -0.0200   5
      HE1      HA2  0.0900   5
      HE2      HA2  0.0900   5
       NZ      NH1 -0.4700   5
      HZ1        H  0.3100   5
        C        C  0.5100   6
        O        O -0.5100   6
       C1        C  0.5500   7
       O1        O -0.6000   7
       C2     CTL2 -0.0700   7
      H2A     HAL2  0.0600   7
      H2B     HAL2  0.0600   7
       C3     CTL2 -0.1800   8
      H3A     HAL2  0.0900   8
      H3B     HAL2  0.0900   8
       C4     CTL2 -0.1800   9
      H4A     HAL2  0.0900   9
      H4B     HAL2  0.0900   9
       C5     CTL2 -0.1800  10
      H5A     HAL2  0.0900  10
      H5B     HAL2  0.0900  10
       C6     CTL2 -0.1800  11
      H6A     HAL2  0.0900  11
      H6B     HAL2  0.0900  11
       C7     CTL2 -0.1800  12
      H7A     HAL2  0.0900  12
      H7B     HAL2  0.0900  12
       C8     CTL2 -0.1800  13
      H8A     HAL2  0.0900  13
      H8B     HAL2  0.0900  13
       C9     CTL2 -0.1800  14
      H9A     HAL2  0.0900  14
      H9B     HAL2  0.0900  14
      C10     CTL2 -0.1800  15
     H10A     HAL2  0.0900  15
     H10B     HAL2  0.0900  15
      C11     CTL2 -0.1800  16
     H11A     HAL2  0.0900  16
     H11B     HAL2  0.0900  16
      C12     CTL2 -0.1800  17
     H12A     HAL2  0.0900  17
     H12B     HAL2  0.0900  17
      C13     CTL2 -0.1800  18
     H13A     HAL2  0.0900  18
     H13B     HAL2  0.0900  18
      C14     CTL3 -0.2700  19
     H14A     HAL3  0.0900  19
     H14B     HAL3  0.0900  19
     H14C     HAL3  0.0900  19
  [ bonds ]
       CB    CA
       CG    CB
       CD    CG
       CE    CD
       NZ    CE
        N    HN
        N    CA
        C    CA
        C    +N
       CA    HA
       CB   HB1
       CB   HB2
       CG   HG1
       CG   HG2
       CD   HD1
       CD   HD2
       CE   HE1
       CE   HE2
       NZ    C1
       NZ   HZ1
        O     C
       C1    O1
       C1    C2
       C2   H2A
       C2   H2B
       C2    C3
       C3   H3A
       C3   H3B
       C3    C4
       C4   H4A
       C4   H4B
       C4    C5
       C5   H5A
       C5   H5B
       C5    C6
       C6   H6A
       C6   H6B
       C6    C7
       C7   H7A
       C7   H7B
       C7    C8
       C8   H8A
       C8   H8B
       C8    C9
       C9   H9A
       C9   H9B
       C9   C10
      C10  H10A
      C10  H10B
      C10   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12   C13
      C13  H13A
      C13  H13B
      C13   C14
      C14  H14A
      C14  H14B
      C14  H14C
  [ impropers ]
       C1    O1     N    C2
        N    C1    CA    HN
        C    CA    +N     O
  [ cmap ]
       -C     N    CA     C    +N

; residue topologies from file toppar_c36_jul22/stream/lipid/toppar_all36_lipid_sphingo.str

[ 23SM ]
; sphingomyelin d18:1/23:0
  [ atoms ]
        N      NTL -0.6000   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C1S     CTL2 -0.0800   2
      H1S     HAL2  0.0900   2
      H1T     HAL2  0.0900   2
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C2S     CTL1  0.3000   3
      H2S     HAL1  0.0500   3
      C3S     CTO1  0.5000   4
      H3S     HAL1 -0.1100   4
       O3      OHL -0.6900   4
      HO3      HOL  0.3000   4
      C4S     CEL3 -0.1500   5
      H4S     HEL1  0.1500   5
      C5S     CEL3 -0.1500   6
      H5S     HEL1  0.1500   6
      C6S     CTL2 -0.1800   7
      H6S     HAL2  0.0900   7
      H6T     HAL2  0.0900   7
      C7S     CTL2 -0.1800   8
      H7S     HAL2  0.0900   8
      H7T     HAL2  0.0900   8
      C8S     CTL2 -0.1800   9
      H8S     HAL2  0.0900   9
      H8T     HAL2  0.0900   9
      C9S     CTL2 -0.1800  10
      H9S     HAL2  0.0900  10
      H9T     HAL2  0.0900  10
     C10S     CTL2 -0.1800  11
     H10S     HAL2  0.0900  11
     H10T     HAL2  0.0900  11
     C11S     CTL2 -0.1800  12
     H11S     HAL2  0.0900  12
     H11T     HAL2  0.0900  12
     C12S     CTL2 -0.1800  13
     H12S     HAL2  0.0900  13
     H12T     HAL2  0.0900  13
     C13S     CTL2 -0.1800  14
     H13S     HAL2  0.0900  14
     H13T     HAL2  0.0900  14
     C14S     CTL2 -0.1800  15
     H14S     HAL2  0.0900  15
     H14T     HAL2  0.0900  15
     C15S     CTL2 -0.1800  16
     H15S     HAL2  0.0900  16
     H15T     HAL2  0.0900  16
     C16S     CTL2 -0.1800  17
     H16S     HAL2  0.0900  17
     H16T     HAL2  0.0900  17
     C17S     CTL2 -0.1800  18
     H17S     HAL2  0.0900  18
     H17T     HAL2  0.0900  18
     C18S     CTL3 -0.2700  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
     H18U     HAL3  0.0900  19
      C1F        C  0.5500  20
       OF        O -0.6000  20
      C2F     CTL2 -0.0700  20
      H2F     HAL2  0.0600  20
      H2G     HAL2  0.0600  20
      C3F     CTL2 -0.1800  21
      H3F     HAL2  0.0900  21
      H3G     HAL2  0.0900  21
      C4F     CTL2 -0.1800  22
      H4F     HAL2  0.0900  22
      H4G     HAL2  0.0900  22
      C5F     CTL2 -0.1800  23
      H5F     HAL2  0.0900  23
      H5G     HAL2  0.0900  23
      C6F     CTL2 -0.1800  24
      H6F     HAL2  0.0900  24
      H6G     HAL2  0.0900  24
      C7F     CTL2 -0.1800  25
      H7F     HAL2  0.0900  25
      H7G     HAL2  0.0900  25
      C8F     CTL2 -0.1800  26
      H8F     HAL2  0.0900  26
      H8G     HAL2  0.0900  26
      C9F     CTL2 -0.1800  27
      H9F     HAL2  0.0900  27
      H9G     HAL2  0.0900  27
     C10F     CTL2 -0.1800  28
     H10F     HAL2  0.0900  28
     H10G     HAL2  0.0900  28
     C11F     CTL2 -0.1800  29
     H11F     HAL2  0.0900  29
     H11G     HAL2  0.0900  29
     C12F     CTL2 -0.1800  30
     H12F     HAL2  0.0900  30
     H12G     HAL2  0.0900  30
     C13F     CTL2 -0.1800  31
     H13F     HAL2  0.0900  31
     H13G     HAL2  0.0900  31
     C14F     CTL2 -0.1800  32
     H14F     HAL2  0.0900  32
     H14G     HAL2  0.0900  32
     C15F     CTL2 -0.1800  33
     H15F     HAL2  0.0900  33
     H15G     HAL2  0.0900  33
     C16F     CTL2 -0.1800  34
     H16F     HAL2  0.0900  34
     H16G     HAL2  0.0900  34
     C17F     CTL2 -0.1800  35
     H17F     HAL2  0.0900  35
     H17G     HAL2  0.0900  35
     C18F     CTL2 -0.1800  36
     H18F     HAL2  0.0900  36
     H18G     HAL2  0.0900  36
     C19F     CTL2 -0.1800  37
     H19F     HAL2  0.0900  37
     H19G     HAL2  0.0900  37
     C20F     CTL2 -0.1800  38
     H20F     HAL2  0.0900  38
     H20G     HAL2  0.0900  38
     C21F     CTL2 -0.1800  39
     H21F     HAL2  0.0900  39
     H21G     HAL2  0.0900  39
     C22F     CTL2 -0.1800  40
     H22F     HAL2  0.0900  40
     H22G     HAL2  0.0900  40
     C23F     CTL3 -0.2700  41
     H23F     HAL3  0.0900  41
     H23G     HAL3  0.0900  41
     H23H     HAL3  0.0900  41
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S   O11
      O11     P
      O12     P
      O13     P
      O14     P
      O12   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12     N
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  C19F
     C19F  H19F
     C19F  H19G
     C19F  C20F
     C20F  H20F
     C20F  H20G
     C20F  C21F
     C21F  H21F
     C21F  H21G
     C21F  C22F
     C22F  H22F
     C22F  H22G
     C22F  C23F
     C23F  H23F
     C23F  H23G
     C23F  H23H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ ASM ]
; sphingomyelin d18:1/20:0
  [ atoms ]
        N      NTL -0.6000   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C1S     CTL2 -0.0800   2
      H1S     HAL2  0.0900   2
      H1T     HAL2  0.0900   2
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C2S     CTL1  0.3000   3
      H2S     HAL1  0.0500   3
      C3S     CTO1  0.5000   4
      H3S     HAL1 -0.1100   4
       O3      OHL -0.6900   4
      HO3      HOL  0.3000   4
      C4S     CEL3 -0.1500   5
      H4S     HEL1  0.1500   5
      C5S     CEL3 -0.1500   6
      H5S     HEL1  0.1500   6
      C6S     CTL2 -0.1800   7
      H6S     HAL2  0.0900   7
      H6T     HAL2  0.0900   7
      C7S     CTL2 -0.1800   8
      H7S     HAL2  0.0900   8
      H7T     HAL2  0.0900   8
      C8S     CTL2 -0.1800   9
      H8S     HAL2  0.0900   9
      H8T     HAL2  0.0900   9
      C9S     CTL2 -0.1800  10
      H9S     HAL2  0.0900  10
      H9T     HAL2  0.0900  10
     C10S     CTL2 -0.1800  11
     H10S     HAL2  0.0900  11
     H10T     HAL2  0.0900  11
     C11S     CTL2 -0.1800  12
     H11S     HAL2  0.0900  12
     H11T     HAL2  0.0900  12
     C12S     CTL2 -0.1800  13
     H12S     HAL2  0.0900  13
     H12T     HAL2  0.0900  13
     C13S     CTL2 -0.1800  14
     H13S     HAL2  0.0900  14
     H13T     HAL2  0.0900  14
     C14S     CTL2 -0.1800  15
     H14S     HAL2  0.0900  15
     H14T     HAL2  0.0900  15
     C15S     CTL2 -0.1800  16
     H15S     HAL2  0.0900  16
     H15T     HAL2  0.0900  16
     C16S     CTL2 -0.1800  17
     H16S     HAL2  0.0900  17
     H16T     HAL2  0.0900  17
     C17S     CTL2 -0.1800  18
     H17S     HAL2  0.0900  18
     H17T     HAL2  0.0900  18
     C18S     CTL3 -0.2700  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
     H18U     HAL3  0.0900  19
      C1F        C  0.5500  20
       OF        O -0.6000  20
      C2F     CTL2 -0.0700  20
      H2F     HAL2  0.0600  20
      H2G     HAL2  0.0600  20
      C3F     CTL2 -0.1800  21
      H3F     HAL2  0.0900  21
      H3G     HAL2  0.0900  21
      C4F     CTL2 -0.1800  22
      H4F     HAL2  0.0900  22
      H4G     HAL2  0.0900  22
      C5F     CTL2 -0.1800  23
      H5F     HAL2  0.0900  23
      H5G     HAL2  0.0900  23
      C6F     CTL2 -0.1800  24
      H6F     HAL2  0.0900  24
      H6G     HAL2  0.0900  24
      C7F     CTL2 -0.1800  25
      H7F     HAL2  0.0900  25
      H7G     HAL2  0.0900  25
      C8F     CTL2 -0.1800  26
      H8F     HAL2  0.0900  26
      H8G     HAL2  0.0900  26
      C9F     CTL2 -0.1800  27
      H9F     HAL2  0.0900  27
      H9G     HAL2  0.0900  27
     C10F     CTL2 -0.1800  28
     H10F     HAL2  0.0900  28
     H10G     HAL2  0.0900  28
     C11F     CTL2 -0.1800  29
     H11F     HAL2  0.0900  29
     H11G     HAL2  0.0900  29
     C12F     CTL2 -0.1800  30
     H12F     HAL2  0.0900  30
     H12G     HAL2  0.0900  30
     C13F     CTL2 -0.1800  31
     H13F     HAL2  0.0900  31
     H13G     HAL2  0.0900  31
     C14F     CTL2 -0.1800  32
     H14F     HAL2  0.0900  32
     H14G     HAL2  0.0900  32
     C15F     CTL2 -0.1800  33
     H15F     HAL2  0.0900  33
     H15G     HAL2  0.0900  33
     C16F     CTL2 -0.1800  34
     H16F     HAL2  0.0900  34
     H16G     HAL2  0.0900  34
     C17F     CTL2 -0.1800  35
     H17F     HAL2  0.0900  35
     H17G     HAL2  0.0900  35
     C18F     CTL2 -0.1800  36
     H18F     HAL2  0.0900  36
     H18G     HAL2  0.0900  36
     C19F     CTL2 -0.1800  37
     H19F     HAL2  0.0900  37
     H19G     HAL2  0.0900  37
     C20F     CTL3 -0.2700  38
     H20F     HAL3  0.0900  38
     H20G     HAL3  0.0900  38
     H20H     HAL3  0.0900  38
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S   O11
      O11     P
      O12     P
      O13     P
      O14     P
      O12   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12     N
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  C19F
     C19F  H19F
     C19F  H19G
     C19F  C20F
     C20F  H20F
     C20F  H20G
     C20F  H20H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ BSM ]
; sphingomyelin d18:1/22:0
  [ atoms ]
        N      NTL -0.6000   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C1S     CTL2 -0.0800   2
      H1S     HAL2  0.0900   2
      H1T     HAL2  0.0900   2
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C2S     CTL1  0.3000   3
      H2S     HAL1  0.0500   3
      C3S     CTO1  0.5000   4
      H3S     HAL1 -0.1100   4
       O3      OHL -0.6900   4
      HO3      HOL  0.3000   4
      C4S     CEL3 -0.1500   5
      H4S     HEL1  0.1500   5
      C5S     CEL3 -0.1500   6
      H5S     HEL1  0.1500   6
      C6S     CTL2 -0.1800   7
      H6S     HAL2  0.0900   7
      H6T     HAL2  0.0900   7
      C7S     CTL2 -0.1800   8
      H7S     HAL2  0.0900   8
      H7T     HAL2  0.0900   8
      C8S     CTL2 -0.1800   9
      H8S     HAL2  0.0900   9
      H8T     HAL2  0.0900   9
      C9S     CTL2 -0.1800  10
      H9S     HAL2  0.0900  10
      H9T     HAL2  0.0900  10
     C10S     CTL2 -0.1800  11
     H10S     HAL2  0.0900  11
     H10T     HAL2  0.0900  11
     C11S     CTL2 -0.1800  12
     H11S     HAL2  0.0900  12
     H11T     HAL2  0.0900  12
     C12S     CTL2 -0.1800  13
     H12S     HAL2  0.0900  13
     H12T     HAL2  0.0900  13
     C13S     CTL2 -0.1800  14
     H13S     HAL2  0.0900  14
     H13T     HAL2  0.0900  14
     C14S     CTL2 -0.1800  15
     H14S     HAL2  0.0900  15
     H14T     HAL2  0.0900  15
     C15S     CTL2 -0.1800  16
     H15S     HAL2  0.0900  16
     H15T     HAL2  0.0900  16
     C16S     CTL2 -0.1800  17
     H16S     HAL2  0.0900  17
     H16T     HAL2  0.0900  17
     C17S     CTL2 -0.1800  18
     H17S     HAL2  0.0900  18
     H17T     HAL2  0.0900  18
     C18S     CTL3 -0.2700  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
     H18U     HAL3  0.0900  19
      C1F        C  0.5500  20
       OF        O -0.6000  20
      C2F     CTL2 -0.0700  20
      H2F     HAL2  0.0600  20
      H2G     HAL2  0.0600  20
      C3F     CTL2 -0.1800  21
      H3F     HAL2  0.0900  21
      H3G     HAL2  0.0900  21
      C4F     CTL2 -0.1800  22
      H4F     HAL2  0.0900  22
      H4G     HAL2  0.0900  22
      C5F     CTL2 -0.1800  23
      H5F     HAL2  0.0900  23
      H5G     HAL2  0.0900  23
      C6F     CTL2 -0.1800  24
      H6F     HAL2  0.0900  24
      H6G     HAL2  0.0900  24
      C7F     CTL2 -0.1800  25
      H7F     HAL2  0.0900  25
      H7G     HAL2  0.0900  25
      C8F     CTL2 -0.1800  26
      H8F     HAL2  0.0900  26
      H8G     HAL2  0.0900  26
      C9F     CTL2 -0.1800  27
      H9F     HAL2  0.0900  27
      H9G     HAL2  0.0900  27
     C10F     CTL2 -0.1800  28
     H10F     HAL2  0.0900  28
     H10G     HAL2  0.0900  28
     C11F     CTL2 -0.1800  29
     H11F     HAL2  0.0900  29
     H11G     HAL2  0.0900  29
     C12F     CTL2 -0.1800  30
     H12F     HAL2  0.0900  30
     H12G     HAL2  0.0900  30
     C13F     CTL2 -0.1800  31
     H13F     HAL2  0.0900  31
     H13G     HAL2  0.0900  31
     C14F     CTL2 -0.1800  32
     H14F     HAL2  0.0900  32
     H14G     HAL2  0.0900  32
     C15F     CTL2 -0.1800  33
     H15F     HAL2  0.0900  33
     H15G     HAL2  0.0900  33
     C16F     CTL2 -0.1800  34
     H16F     HAL2  0.0900  34
     H16G     HAL2  0.0900  34
     C17F     CTL2 -0.1800  35
     H17F     HAL2  0.0900  35
     H17G     HAL2  0.0900  35
     C18F     CTL2 -0.1800  36
     H18F     HAL2  0.0900  36
     H18G     HAL2  0.0900  36
     C19F     CTL2 -0.1800  37
     H19F     HAL2  0.0900  37
     H19G     HAL2  0.0900  37
     C20F     CTL2 -0.1800  38
     H20F     HAL2  0.0900  38
     H20G     HAL2  0.0900  38
     C21F     CTL2 -0.1800  39
     H21F     HAL2  0.0900  39
     H21G     HAL2  0.0900  39
     C22F     CTL3 -0.2700  40
     H22F     HAL3  0.0900  40
     H22G     HAL3  0.0900  40
     H22H     HAL3  0.0900  40
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S   O11
      O11     P
      O12     P
      O13     P
      O14     P
      O12   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12     N
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  C19F
     C19F  H19F
     C19F  H19G
     C19F  C20F
     C20F  H20F
     C20F  H20G
     C20F  C21F
     C21F  H21F
     C21F  H21G
     C21F  C22F
     C22F  H22F
     C22F  H22G
     C22F  H22H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ CER160 ]
; CERAMIDE d18:1/16:0
  [ atoms ]
       O1      OHL -0.6900   1
      HO1      HOL  0.3000   1
      C1S     CTO2  0.4900   1
      H1S     HAL2 -0.0500   1
      H1T     HAL2 -0.0500   1
       NF      NHL -0.7000   2
      HNF        H  0.3500   2
      C2S     CTL1  0.3000   2
      H2S     HAL1  0.0500   2
      C3S     CTO1  0.5000   3
      H3S     HAL1 -0.1100   3
       O3      OHL -0.6900   3
      HO3      HOL  0.3000   3
      C4S     CEL3 -0.1500   4
      H4S     HEL1  0.1500   4
      C5S     CEL3 -0.1500   5
      H5S     HEL1  0.1500   5
      C6S     CTL2 -0.1800   6
      H6S     HAL2  0.0900   6
      H6T     HAL2  0.0900   6
      C7S     CTL2 -0.1800   7
      H7S     HAL2  0.0900   7
      H7T     HAL2  0.0900   7
      C8S     CTL2 -0.1800   8
      H8S     HAL2  0.0900   8
      H8T     HAL2  0.0900   8
      C9S     CTL2 -0.1800   9
      H9S     HAL2  0.0900   9
      H9T     HAL2  0.0900   9
     C10S     CTL2 -0.1800  10
     H10S     HAL2  0.0900  10
     H10T     HAL2  0.0900  10
     C11S     CTL2 -0.1800  11
     H11S     HAL2  0.0900  11
     H11T     HAL2  0.0900  11
     C12S     CTL2 -0.1800  12
     H12S     HAL2  0.0900  12
     H12T     HAL2  0.0900  12
     C13S     CTL2 -0.1800  13
     H13S     HAL2  0.0900  13
     H13T     HAL2  0.0900  13
     C14S     CTL2 -0.1800  14
     H14S     HAL2  0.0900  14
     H14T     HAL2  0.0900  14
     C15S     CTL2 -0.1800  15
     H15S     HAL2  0.0900  15
     H15T     HAL2  0.0900  15
     C16S     CTL2 -0.1800  16
     H16S     HAL2  0.0900  16
     H16T     HAL2  0.0900  16
     C17S     CTL2 -0.1800  17
     H17S     HAL2  0.0900  17
     H17T     HAL2  0.0900  17
     C18S     CTL3 -0.2700  18
     H18S     HAL3  0.0900  18
     H18T     HAL3  0.0900  18
     H18U     HAL3  0.0900  18
      C1F        C  0.5500  19
       OF        O -0.6000  19
      C2F     CTL2 -0.0700  19
      H2F     HAL2  0.0600  19
      H2G     HAL2  0.0600  19
      C3F     CTL2 -0.1800  20
      H3F     HAL2  0.0900  20
      H3G     HAL2  0.0900  20
      C4F     CTL2 -0.1800  21
      H4F     HAL2  0.0900  21
      H4G     HAL2  0.0900  21
      C5F     CTL2 -0.1800  22
      H5F     HAL2  0.0900  22
      H5G     HAL2  0.0900  22
      C6F     CTL2 -0.1800  23
      H6F     HAL2  0.0900  23
      H6G     HAL2  0.0900  23
      C7F     CTL2 -0.1800  24
      H7F     HAL2  0.0900  24
      H7G     HAL2  0.0900  24
      C8F     CTL2 -0.1800  25
      H8F     HAL2  0.0900  25
      H8G     HAL2  0.0900  25
      C9F     CTL2 -0.1800  26
      H9F     HAL2  0.0900  26
      H9G     HAL2  0.0900  26
     C10F     CTL2 -0.1800  27
     H10F     HAL2  0.0900  27
     H10G     HAL2  0.0900  27
     C11F     CTL2 -0.1800  28
     H11F     HAL2  0.0900  28
     H11G     HAL2  0.0900  28
     C12F     CTL2 -0.1800  29
     H12F     HAL2  0.0900  29
     H12G     HAL2  0.0900  29
     C13F     CTL2 -0.1800  30
     H13F     HAL2  0.0900  30
     H13G     HAL2  0.0900  30
     C14F     CTL2 -0.1800  31
     H14F     HAL2  0.0900  31
     H14G     HAL2  0.0900  31
     C15F     CTL2 -0.1800  32
     H15F     HAL2  0.0900  32
     H15G     HAL2  0.0900  32
     C16F     CTL3 -0.2700  33
     H16F     HAL3  0.0900  33
     H16G     HAL3  0.0900  33
     H16H     HAL3  0.0900  33
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S    O1
       O1   HO1
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  H16H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ CER180 ]
; CERAMIDE d18:1/18:0
  [ atoms ]
       O1      OHL -0.6900   1
      HO1      HOL  0.3000   1
      C1S     CTO2  0.4900   1
      H1S     HAL2 -0.0500   1
      H1T     HAL2 -0.0500   1
       NF      NHL -0.7000   2
      HNF        H  0.3500   2
      C2S     CTL1  0.3000   2
      H2S     HAL1  0.0500   2
      C3S     CTO1  0.5000   3
      H3S     HAL1 -0.1100   3
       O3      OHL -0.6900   3
      HO3      HOL  0.3000   3
      C4S     CEL3 -0.1500   4
      H4S     HEL1  0.1500   4
      C5S     CEL3 -0.1500   5
      H5S     HEL1  0.1500   5
      C6S     CTL2 -0.1800   6
      H6S     HAL2  0.0900   6
      H6T     HAL2  0.0900   6
      C7S     CTL2 -0.1800   7
      H7S     HAL2  0.0900   7
      H7T     HAL2  0.0900   7
      C8S     CTL2 -0.1800   8
      H8S     HAL2  0.0900   8
      H8T     HAL2  0.0900   8
      C9S     CTL2 -0.1800   9
      H9S     HAL2  0.0900   9
      H9T     HAL2  0.0900   9
     C10S     CTL2 -0.1800  10
     H10S     HAL2  0.0900  10
     H10T     HAL2  0.0900  10
     C11S     CTL2 -0.1800  11
     H11S     HAL2  0.0900  11
     H11T     HAL2  0.0900  11
     C12S     CTL2 -0.1800  12
     H12S     HAL2  0.0900  12
     H12T     HAL2  0.0900  12
     C13S     CTL2 -0.1800  13
     H13S     HAL2  0.0900  13
     H13T     HAL2  0.0900  13
     C14S     CTL2 -0.1800  14
     H14S     HAL2  0.0900  14
     H14T     HAL2  0.0900  14
     C15S     CTL2 -0.1800  15
     H15S     HAL2  0.0900  15
     H15T     HAL2  0.0900  15
     C16S     CTL2 -0.1800  16
     H16S     HAL2  0.0900  16
     H16T     HAL2  0.0900  16
     C17S     CTL2 -0.1800  17
     H17S     HAL2  0.0900  17
     H17T     HAL2  0.0900  17
     C18S     CTL3 -0.2700  18
     H18S     HAL3  0.0900  18
     H18T     HAL3  0.0900  18
     H18U     HAL3  0.0900  18
      C1F        C  0.5500  19
       OF        O -0.6000  19
      C2F     CTL2 -0.0700  19
      H2F     HAL2  0.0600  19
      H2G     HAL2  0.0600  19
      C3F     CTL2 -0.1800  20
      H3F     HAL2  0.0900  20
      H3G     HAL2  0.0900  20
      C4F     CTL2 -0.1800  21
      H4F     HAL2  0.0900  21
      H4G     HAL2  0.0900  21
      C5F     CTL2 -0.1800  22
      H5F     HAL2  0.0900  22
      H5G     HAL2  0.0900  22
      C6F     CTL2 -0.1800  23
      H6F     HAL2  0.0900  23
      H6G     HAL2  0.0900  23
      C7F     CTL2 -0.1800  24
      H7F     HAL2  0.0900  24
      H7G     HAL2  0.0900  24
      C8F     CTL2 -0.1800  25
      H8F     HAL2  0.0900  25
      H8G     HAL2  0.0900  25
      C9F     CTL2 -0.1800  26
      H9F     HAL2  0.0900  26
      H9G     HAL2  0.0900  26
     C10F     CTL2 -0.1800  27
     H10F     HAL2  0.0900  27
     H10G     HAL2  0.0900  27
     C11F     CTL2 -0.1800  28
     H11F     HAL2  0.0900  28
     H11G     HAL2  0.0900  28
     C12F     CTL2 -0.1800  29
     H12F     HAL2  0.0900  29
     H12G     HAL2  0.0900  29
     C13F     CTL2 -0.1800  30
     H13F     HAL2  0.0900  30
     H13G     HAL2  0.0900  30
     C14F     CTL2 -0.1800  31
     H14F     HAL2  0.0900  31
     H14G     HAL2  0.0900  31
     C15F     CTL2 -0.1800  32
     H15F     HAL2  0.0900  32
     H15G     HAL2  0.0900  32
     C16F     CTL2 -0.1800  33
     H16F     HAL2  0.0900  33
     H16G     HAL2  0.0900  33
     C17F     CTL2 -0.1800  34
     H17F     HAL2  0.0900  34
     H17G     HAL2  0.0900  34
     C18F     CTL3 -0.2700  35
     H18F     HAL3  0.0900  35
     H18G     HAL3  0.0900  35
     H18H     HAL3  0.0900  35
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S    O1
       O1   HO1
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  H18H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ CER181 ]
; CERAMIDE d18:1/18:1 (w/oleic acid)
  [ atoms ]
       O1      OHL -0.6900   1
      HO1      HOL  0.3000   1
      C1S     CTO2  0.4900   1
      H1S     HAL2 -0.0500   1
      H1T     HAL2 -0.0500   1
       NF      NHL -0.7000   2
      HNF        H  0.3500   2
      C2S     CTL1  0.3000   2
      H2S     HAL1  0.0500   2
      C3S     CTO1  0.5000   3
      H3S     HAL1 -0.1100   3
       O3      OHL -0.6900   3
      HO3      HOL  0.3000   3
      C4S     CEL3 -0.1500   4
      H4S     HEL1  0.1500   4
      C5S     CEL3 -0.1500   5
      H5S     HEL1  0.1500   5
      C6S     CTL2 -0.1800   6
      H6S     HAL2  0.0900   6
      H6T     HAL2  0.0900   6
      C7S     CTL2 -0.1800   7
      H7S     HAL2  0.0900   7
      H7T     HAL2  0.0900   7
      C8S     CTL2 -0.1800   8
      H8S     HAL2  0.0900   8
      H8T     HAL2  0.0900   8
      C9S     CTL2 -0.1800   9
      H9S     HAL2  0.0900   9
      H9T     HAL2  0.0900   9
     C10S     CTL2 -0.1800  10
     H10S     HAL2  0.0900  10
     H10T     HAL2  0.0900  10
     C11S     CTL2 -0.1800  11
     H11S     HAL2  0.0900  11
     H11T     HAL2  0.0900  11
     C12S     CTL2 -0.1800  12
     H12S     HAL2  0.0900  12
     H12T     HAL2  0.0900  12
     C13S     CTL2 -0.1800  13
     H13S     HAL2  0.0900  13
     H13T     HAL2  0.0900  13
     C14S     CTL2 -0.1800  14
     H14S     HAL2  0.0900  14
     H14T     HAL2  0.0900  14
     C15S     CTL2 -0.1800  15
     H15S     HAL2  0.0900  15
     H15T     HAL2  0.0900  15
     C16S     CTL2 -0.1800  16
     H16S     HAL2  0.0900  16
     H16T     HAL2  0.0900  16
     C17S     CTL2 -0.1800  17
     H17S     HAL2  0.0900  17
     H17T     HAL2  0.0900  17
     C18S     CTL3 -0.2700  18
     H18S     HAL3  0.0900  18
     H18T     HAL3  0.0900  18
     H18U     HAL3  0.0900  18
      C1F        C  0.5500  19
       OF        O -0.6000  19
      C2F     CTL2 -0.0700  19
      H2F     HAL2  0.0600  19
      H2G     HAL2  0.0600  19
      C3F     CTL2 -0.1800  20
      H3F     HAL2  0.0900  20
      H3G     HAL2  0.0900  20
      C4F     CTL2 -0.1800  21
      H4F     HAL2  0.0900  21
      H4G     HAL2  0.0900  21
      C5F     CTL2 -0.1800  22
      H5F     HAL2  0.0900  22
      H5G     HAL2  0.0900  22
      C6F     CTL2 -0.1800  23
      H6F     HAL2  0.0900  23
      H6G     HAL2  0.0900  23
      C7F     CTL2 -0.1800  24
      H7F     HAL2  0.0900  24
      H7G     HAL2  0.0900  24
      C8F     CTL2 -0.1800  25
      H8F     HAL2  0.0900  25
      H8G     HAL2  0.0900  25
      C9F     CEL1 -0.1500  26
      H9F     HEL1  0.1500  26
     C10F     CEL1 -0.1500  27
     H10F     HEL1  0.1500  27
     C11F     CTL2 -0.1800  28
     H11F     HAL2  0.0900  28
     H11G     HAL2  0.0900  28
     C12F     CTL2 -0.1800  29
     H12F     HAL2  0.0900  29
     H12G     HAL2  0.0900  29
     C13F     CTL2 -0.1800  30
     H13F     HAL2  0.0900  30
     H13G     HAL2  0.0900  30
     C14F     CTL2 -0.1800  31
     H14F     HAL2  0.0900  31
     H14G     HAL2  0.0900  31
     C15F     CTL2 -0.1800  32
     H15F     HAL2  0.0900  32
     H15G     HAL2  0.0900  32
     C16F     CTL2 -0.1800  33
     H16F     HAL2  0.0900  33
     H16G     HAL2  0.0900  33
     C17F     CTL2 -0.1800  34
     H17F     HAL2  0.0900  34
     H17G     HAL2  0.0900  34
     C18F     CTL3 -0.2700  35
     H18F     HAL3  0.0900  35
     H18G     HAL3  0.0900  35
     H18H     HAL3  0.0900  35
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S    O1
       O1   HO1
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
     C10F  H10F
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  H18H
      C4S   C5S
      C9F  C10F
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ CER2 ]
; CERAMIDE by by Sam Tonddast-Navaei (U. Cin/Russel Lab)
  [ atoms ]
       O1      OHL -0.6900   1
      HO1      HOL  0.3000   1
      C1S     CTO2  0.4900   1
      H1S     HAL2 -0.0500   1
      H1T     HAL2 -0.0500   1
       NF      NHL -0.7000   2
      HNF        H  0.3500   2
      C2S     CTL1  0.3000   2
      H2S     HAL1  0.0500   2
      C3S     CTO1  0.5000   3
      H3S     HAL1 -0.1100   3
       O3      OHL -0.6900   3
      HO3      HOL  0.3000   3
      C4S     CEL3 -0.1500   4
      H4S     HEL1  0.1500   4
      C5S     CEL3 -0.1500   5
      H5S     HEL1  0.1500   5
      C6S     CTL2 -0.1800   6
      H6S     HAL2  0.0900   6
      H6T     HAL2  0.0900   6
      C7S     CTL2 -0.1800   7
      H7S     HAL2  0.0900   7
      H7T     HAL2  0.0900   7
      C8S     CTL2 -0.1800   8
      H8S     HAL2  0.0900   8
      H8T     HAL2  0.0900   8
      C9S     CTL2 -0.1800   9
      H9S     HAL2  0.0900   9
      H9T     HAL2  0.0900   9
     C10S     CTL2 -0.1800  10
     H10S     HAL2  0.0900  10
     H10T     HAL2  0.0900  10
     C11S     CTL2 -0.1800  11
     H11S     HAL2  0.0900  11
     H11T     HAL2  0.0900  11
     C12S     CTL2 -0.1800  12
     H12S     HAL2  0.0900  12
     H12T     HAL2  0.0900  12
     C13S     CTL2 -0.1800  13
     H13S     HAL2  0.0900  13
     H13T     HAL2  0.0900  13
     C14S     CTL2 -0.1800  14
     H14S     HAL2  0.0900  14
     H14T     HAL2  0.0900  14
     C15S     CTL2 -0.1800  15
     H15S     HAL2  0.0900  15
     H15T     HAL2  0.0900  15
     C16S     CTL2 -0.1800  16
     H16S     HAL2  0.0900  16
     H16T     HAL2  0.0900  16
     C17S     CTL2 -0.1800  17
     H17S     HAL2  0.0900  17
     H17T     HAL2  0.0900  17
     C18S     CTL3 -0.2700  18
     H18S     HAL3  0.0900  18
     H18T     HAL3  0.0900  18
     H18U     HAL3  0.0900  18
      C1F        C  0.5500  19
       OF        O -0.6000  19
      C2F     CTL2 -0.0700  19
      H2F     HAL2  0.0600  19
      H2G     HAL2  0.0600  19
      C3F     CTL2 -0.1800  20
      H3F     HAL2  0.0900  20
      H3G     HAL2  0.0900  20
      C4F     CTL2 -0.1800  21
      H4F     HAL2  0.0900  21
      H4G     HAL2  0.0900  21
      C5F     CTL2 -0.1800  22
      H5F     HAL2  0.0900  22
      H5G     HAL2  0.0900  22
      C6F     CTL2 -0.1800  23
      H6F     HAL2  0.0900  23
      H6G     HAL2  0.0900  23
      C7F     CTL2 -0.1800  24
      H7F     HAL2  0.0900  24
      H7G     HAL2  0.0900  24
      C8F     CTL2 -0.1800  25
      H8F     HAL2  0.0900  25
      H8G     HAL2  0.0900  25
      C9F     CTL2 -0.1800  26
      H9F     HAL2  0.0900  26
      H9G     HAL2  0.0900  26
     C10F     CTL2 -0.1800  27
     H10F     HAL2  0.0900  27
     H10G     HAL2  0.0900  27
     C11F     CTL2 -0.1800  28
     H11F     HAL2  0.0900  28
     H11G     HAL2  0.0900  28
     C12F     CTL2 -0.1800  29
     H12F     HAL2  0.0900  29
     H12G     HAL2  0.0900  29
     C13F     CTL2 -0.1800  30
     H13F     HAL2  0.0900  30
     H13G     HAL2  0.0900  30
     C14F     CTL2 -0.1800  31
     H14F     HAL2  0.0900  31
     H14G     HAL2  0.0900  31
     C15F     CTL2 -0.1800  32
     H15F     HAL2  0.0900  32
     H15G     HAL2  0.0900  32
     C16F     CTL2 -0.1800  33
     H16F     HAL2  0.0900  33
     H16G     HAL2  0.0900  33
     C17F     CTL2 -0.1800  34
     H17F     HAL2  0.0900  34
     H17G     HAL2  0.0900  34
     C18F     CTL2 -0.1800  35
     H18F     HAL2  0.0900  35
     H18G     HAL2  0.0900  35
     C19F     CTL2 -0.1800  36
     H19F     HAL2  0.0900  36
     H19G     HAL2  0.0900  36
     C20F     CTL2 -0.1800  37
     H20F     HAL2  0.0900  37
     H20G     HAL2  0.0900  37
     C21F     CTL2 -0.1800  38
     H21F     HAL2  0.0900  38
     H21G     HAL2  0.0900  38
     C22F     CTL2 -0.1800  39
     H22F     HAL2  0.0900  39
     H22G     HAL2  0.0900  39
     C23F     CTL2 -0.1800  40
     H23F     HAL2  0.0900  40
     H23G     HAL2  0.0900  40
     C24F     CTL3 -0.2700  41
     H24F     HAL3  0.0900  41
     H24G     HAL3  0.0900  41
     H24H     HAL3  0.0900  41
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S    O1
       O1   HO1
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  C19F
     C19F  H19F
     C19F  H19G
     C19F  C20F
     C20F  H20F
     C20F  H20G
     C20F  C21F
     C21F  H21F
     C21F  H21G
     C21F  C22F
     C22F  H22F
     C22F  H22G
     C22F  C23F
     C23F  H23F
     C23F  H23G
     C23F  C24F
     C24F  H24F
     C24F  H24G
     C24F  H24H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ CER200 ]
; CERAMIDE d18:1/20:0
  [ atoms ]
       O1      OHL -0.6900   1
      HO1      HOL  0.3000   1
      C1S     CTO2  0.4900   1
      H1S     HAL2 -0.0500   1
      H1T     HAL2 -0.0500   1
       NF      NHL -0.7000   2
      HNF        H  0.3500   2
      C2S     CTL1  0.3000   2
      H2S     HAL1  0.0500   2
      C3S     CTO1  0.5000   3
      H3S     HAL1 -0.1100   3
       O3      OHL -0.6900   3
      HO3      HOL  0.3000   3
      C4S     CEL3 -0.1500   4
      H4S     HEL1  0.1500   4
      C5S     CEL3 -0.1500   5
      H5S     HEL1  0.1500   5
      C6S     CTL2 -0.1800   6
      H6S     HAL2  0.0900   6
      H6T     HAL2  0.0900   6
      C7S     CTL2 -0.1800   7
      H7S     HAL2  0.0900   7
      H7T     HAL2  0.0900   7
      C8S     CTL2 -0.1800   8
      H8S     HAL2  0.0900   8
      H8T     HAL2  0.0900   8
      C9S     CTL2 -0.1800   9
      H9S     HAL2  0.0900   9
      H9T     HAL2  0.0900   9
     C10S     CTL2 -0.1800  10
     H10S     HAL2  0.0900  10
     H10T     HAL2  0.0900  10
     C11S     CTL2 -0.1800  11
     H11S     HAL2  0.0900  11
     H11T     HAL2  0.0900  11
     C12S     CTL2 -0.1800  12
     H12S     HAL2  0.0900  12
     H12T     HAL2  0.0900  12
     C13S     CTL2 -0.1800  13
     H13S     HAL2  0.0900  13
     H13T     HAL2  0.0900  13
     C14S     CTL2 -0.1800  14
     H14S     HAL2  0.0900  14
     H14T     HAL2  0.0900  14
     C15S     CTL2 -0.1800  15
     H15S     HAL2  0.0900  15
     H15T     HAL2  0.0900  15
     C16S     CTL2 -0.1800  16
     H16S     HAL2  0.0900  16
     H16T     HAL2  0.0900  16
     C17S     CTL2 -0.1800  17
     H17S     HAL2  0.0900  17
     H17T     HAL2  0.0900  17
     C18S     CTL3 -0.2700  18
     H18S     HAL3  0.0900  18
     H18T     HAL3  0.0900  18
     H18U     HAL3  0.0900  18
      C1F        C  0.5500  19
       OF        O -0.6000  19
      C2F     CTL2 -0.0700  19
      H2F     HAL2  0.0600  19
      H2G     HAL2  0.0600  19
      C3F     CTL2 -0.1800  20
      H3F     HAL2  0.0900  20
      H3G     HAL2  0.0900  20
      C4F     CTL2 -0.1800  21
      H4F     HAL2  0.0900  21
      H4G     HAL2  0.0900  21
      C5F     CTL2 -0.1800  22
      H5F     HAL2  0.0900  22
      H5G     HAL2  0.0900  22
      C6F     CTL2 -0.1800  23
      H6F     HAL2  0.0900  23
      H6G     HAL2  0.0900  23
      C7F     CTL2 -0.1800  24
      H7F     HAL2  0.0900  24
      H7G     HAL2  0.0900  24
      C8F     CTL2 -0.1800  25
      H8F     HAL2  0.0900  25
      H8G     HAL2  0.0900  25
      C9F     CTL2 -0.1800  26
      H9F     HAL2  0.0900  26
      H9G     HAL2  0.0900  26
     C10F     CTL2 -0.1800  27
     H10F     HAL2  0.0900  27
     H10G     HAL2  0.0900  27
     C11F     CTL2 -0.1800  28
     H11F     HAL2  0.0900  28
     H11G     HAL2  0.0900  28
     C12F     CTL2 -0.1800  29
     H12F     HAL2  0.0900  29
     H12G     HAL2  0.0900  29
     C13F     CTL2 -0.1800  30
     H13F     HAL2  0.0900  30
     H13G     HAL2  0.0900  30
     C14F     CTL2 -0.1800  31
     H14F     HAL2  0.0900  31
     H14G     HAL2  0.0900  31
     C15F     CTL2 -0.1800  32
     H15F     HAL2  0.0900  32
     H15G     HAL2  0.0900  32
     C16F     CTL2 -0.1800  33
     H16F     HAL2  0.0900  33
     H16G     HAL2  0.0900  33
     C17F     CTL2 -0.1800  34
     H17F     HAL2  0.0900  34
     H17G     HAL2  0.0900  34
     C18F     CTL2 -0.1800  35
     H18F     HAL2  0.0900  35
     H18G     HAL2  0.0900  35
     C19F     CTL2 -0.1800  36
     H19F     HAL2  0.0900  36
     H19G     HAL2  0.0900  36
     C20F     CTL3 -0.2700  37
     H20F     HAL3  0.0900  37
     H20G     HAL3  0.0900  37
     H20H     HAL3  0.0900  37
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S    O1
       O1   HO1
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  C19F
     C19F  H19F
     C19F  H19G
     C19F  C20F
     C20F  H20F
     C20F  H20G
     C20F  H20H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ CER220 ]
; CERAMIDE d18:1/22:0
  [ atoms ]
       O1      OHL -0.6900   1
      HO1      HOL  0.3000   1
      C1S     CTO2  0.4900   1
      H1S     HAL2 -0.0500   1
      H1T     HAL2 -0.0500   1
       NF      NHL -0.7000   2
      HNF        H  0.3500   2
      C2S     CTL1  0.3000   2
      H2S     HAL1  0.0500   2
      C3S     CTO1  0.5000   3
      H3S     HAL1 -0.1100   3
       O3      OHL -0.6900   3
      HO3      HOL  0.3000   3
      C4S     CEL3 -0.1500   4
      H4S     HEL1  0.1500   4
      C5S     CEL3 -0.1500   5
      H5S     HEL1  0.1500   5
      C6S     CTL2 -0.1800   6
      H6S     HAL2  0.0900   6
      H6T     HAL2  0.0900   6
      C7S     CTL2 -0.1800   7
      H7S     HAL2  0.0900   7
      H7T     HAL2  0.0900   7
      C8S     CTL2 -0.1800   8
      H8S     HAL2  0.0900   8
      H8T     HAL2  0.0900   8
      C9S     CTL2 -0.1800   9
      H9S     HAL2  0.0900   9
      H9T     HAL2  0.0900   9
     C10S     CTL2 -0.1800  10
     H10S     HAL2  0.0900  10
     H10T     HAL2  0.0900  10
     C11S     CTL2 -0.1800  11
     H11S     HAL2  0.0900  11
     H11T     HAL2  0.0900  11
     C12S     CTL2 -0.1800  12
     H12S     HAL2  0.0900  12
     H12T     HAL2  0.0900  12
     C13S     CTL2 -0.1800  13
     H13S     HAL2  0.0900  13
     H13T     HAL2  0.0900  13
     C14S     CTL2 -0.1800  14
     H14S     HAL2  0.0900  14
     H14T     HAL2  0.0900  14
     C15S     CTL2 -0.1800  15
     H15S     HAL2  0.0900  15
     H15T     HAL2  0.0900  15
     C16S     CTL2 -0.1800  16
     H16S     HAL2  0.0900  16
     H16T     HAL2  0.0900  16
     C17S     CTL2 -0.1800  17
     H17S     HAL2  0.0900  17
     H17T     HAL2  0.0900  17
     C18S     CTL3 -0.2700  18
     H18S     HAL3  0.0900  18
     H18T     HAL3  0.0900  18
     H18U     HAL3  0.0900  18
      C1F        C  0.5500  19
       OF        O -0.6000  19
      C2F     CTL2 -0.0700  19
      H2F     HAL2  0.0600  19
      H2G     HAL2  0.0600  19
      C3F     CTL2 -0.1800  20
      H3F     HAL2  0.0900  20
      H3G     HAL2  0.0900  20
      C4F     CTL2 -0.1800  21
      H4F     HAL2  0.0900  21
      H4G     HAL2  0.0900  21
      C5F     CTL2 -0.1800  22
      H5F     HAL2  0.0900  22
      H5G     HAL2  0.0900  22
      C6F     CTL2 -0.1800  23
      H6F     HAL2  0.0900  23
      H6G     HAL2  0.0900  23
      C7F     CTL2 -0.1800  24
      H7F     HAL2  0.0900  24
      H7G     HAL2  0.0900  24
      C8F     CTL2 -0.1800  25
      H8F     HAL2  0.0900  25
      H8G     HAL2  0.0900  25
      C9F     CTL2 -0.1800  26
      H9F     HAL2  0.0900  26
      H9G     HAL2  0.0900  26
     C10F     CTL2 -0.1800  27
     H10F     HAL2  0.0900  27
     H10G     HAL2  0.0900  27
     C11F     CTL2 -0.1800  28
     H11F     HAL2  0.0900  28
     H11G     HAL2  0.0900  28
     C12F     CTL2 -0.1800  29
     H12F     HAL2  0.0900  29
     H12G     HAL2  0.0900  29
     C13F     CTL2 -0.1800  30
     H13F     HAL2  0.0900  30
     H13G     HAL2  0.0900  30
     C14F     CTL2 -0.1800  31
     H14F     HAL2  0.0900  31
     H14G     HAL2  0.0900  31
     C15F     CTL2 -0.1800  32
     H15F     HAL2  0.0900  32
     H15G     HAL2  0.0900  32
     C16F     CTL2 -0.1800  33
     H16F     HAL2  0.0900  33
     H16G     HAL2  0.0900  33
     C17F     CTL2 -0.1800  34
     H17F     HAL2  0.0900  34
     H17G     HAL2  0.0900  34
     C18F     CTL2 -0.1800  35
     H18F     HAL2  0.0900  35
     H18G     HAL2  0.0900  35
     C19F     CTL2 -0.1800  36
     H19F     HAL2  0.0900  36
     H19G     HAL2  0.0900  36
     C20F     CTL2 -0.1800  37
     H20F     HAL2  0.0900  37
     H20G     HAL2  0.0900  37
     C21F     CTL2 -0.1800  38
     H21F     HAL2  0.0900  38
     H21G     HAL2  0.0900  38
     C22F     CTL3 -0.2700  39
     H22F     HAL3  0.0900  39
     H22G     HAL3  0.0900  39
     H22H     HAL3  0.0900  39
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S    O1
       O1   HO1
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  C19F
     C19F  H19F
     C19F  H19G
     C19F  C20F
     C20F  H20F
     C20F  H20G
     C20F  C21F
     C21F  H21F
     C21F  H21G
     C21F  C22F
     C22F  H22F
     C22F  H22G
     C22F  H22H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ CER240 ]
; CERAMIDE d18:1/24:0
  [ atoms ]
       O1      OHL -0.6900   1
      HO1      HOL  0.3000   1
      C1S     CTO2  0.4900   1
      H1S     HAL2 -0.0500   1
      H1T     HAL2 -0.0500   1
       NF      NHL -0.7000   2
      HNF        H  0.3500   2
      C2S     CTL1  0.3000   2
      H2S     HAL1  0.0500   2
      C3S     CTO1  0.5000   3
      H3S     HAL1 -0.1100   3
       O3      OHL -0.6900   3
      HO3      HOL  0.3000   3
      C4S     CEL3 -0.1500   4
      H4S     HEL1  0.1500   4
      C5S     CEL3 -0.1500   5
      H5S     HEL1  0.1500   5
      C6S     CTL2 -0.1800   6
      H6S     HAL2  0.0900   6
      H6T     HAL2  0.0900   6
      C7S     CTL2 -0.1800   7
      H7S     HAL2  0.0900   7
      H7T     HAL2  0.0900   7
      C8S     CTL2 -0.1800   8
      H8S     HAL2  0.0900   8
      H8T     HAL2  0.0900   8
      C9S     CTL2 -0.1800   9
      H9S     HAL2  0.0900   9
      H9T     HAL2  0.0900   9
     C10S     CTL2 -0.1800  10
     H10S     HAL2  0.0900  10
     H10T     HAL2  0.0900  10
     C11S     CTL2 -0.1800  11
     H11S     HAL2  0.0900  11
     H11T     HAL2  0.0900  11
     C12S     CTL2 -0.1800  12
     H12S     HAL2  0.0900  12
     H12T     HAL2  0.0900  12
     C13S     CTL2 -0.1800  13
     H13S     HAL2  0.0900  13
     H13T     HAL2  0.0900  13
     C14S     CTL2 -0.1800  14
     H14S     HAL2  0.0900  14
     H14T     HAL2  0.0900  14
     C15S     CTL2 -0.1800  15
     H15S     HAL2  0.0900  15
     H15T     HAL2  0.0900  15
     C16S     CTL2 -0.1800  16
     H16S     HAL2  0.0900  16
     H16T     HAL2  0.0900  16
     C17S     CTL2 -0.1800  17
     H17S     HAL2  0.0900  17
     H17T     HAL2  0.0900  17
     C18S     CTL3 -0.2700  18
     H18S     HAL3  0.0900  18
     H18T     HAL3  0.0900  18
     H18U     HAL3  0.0900  18
      C1F        C  0.5500  19
       OF        O -0.6000  19
      C2F     CTL2 -0.0700  19
      H2F     HAL2  0.0600  19
      H2G     HAL2  0.0600  19
      C3F     CTL2 -0.1800  20
      H3F     HAL2  0.0900  20
      H3G     HAL2  0.0900  20
      C4F     CTL2 -0.1800  21
      H4F     HAL2  0.0900  21
      H4G     HAL2  0.0900  21
      C5F     CTL2 -0.1800  22
      H5F     HAL2  0.0900  22
      H5G     HAL2  0.0900  22
      C6F     CTL2 -0.1800  23
      H6F     HAL2  0.0900  23
      H6G     HAL2  0.0900  23
      C7F     CTL2 -0.1800  24
      H7F     HAL2  0.0900  24
      H7G     HAL2  0.0900  24
      C8F     CTL2 -0.1800  25
      H8F     HAL2  0.0900  25
      H8G     HAL2  0.0900  25
      C9F     CTL2 -0.1800  26
      H9F     HAL2  0.0900  26
      H9G     HAL2  0.0900  26
     C10F     CTL2 -0.1800  27
     H10F     HAL2  0.0900  27
     H10G     HAL2  0.0900  27
     C11F     CTL2 -0.1800  28
     H11F     HAL2  0.0900  28
     H11G     HAL2  0.0900  28
     C12F     CTL2 -0.1800  29
     H12F     HAL2  0.0900  29
     H12G     HAL2  0.0900  29
     C13F     CTL2 -0.1800  30
     H13F     HAL2  0.0900  30
     H13G     HAL2  0.0900  30
     C14F     CTL2 -0.1800  31
     H14F     HAL2  0.0900  31
     H14G     HAL2  0.0900  31
     C15F     CTL2 -0.1800  32
     H15F     HAL2  0.0900  32
     H15G     HAL2  0.0900  32
     C16F     CTL2 -0.1800  33
     H16F     HAL2  0.0900  33
     H16G     HAL2  0.0900  33
     C17F     CTL2 -0.1800  34
     H17F     HAL2  0.0900  34
     H17G     HAL2  0.0900  34
     C18F     CTL2 -0.1800  35
     H18F     HAL2  0.0900  35
     H18G     HAL2  0.0900  35
     C19F     CTL2 -0.1800  36
     H19F     HAL2  0.0900  36
     H19G     HAL2  0.0900  36
     C20F     CTL2 -0.1800  37
     H20F     HAL2  0.0900  37
     H20G     HAL2  0.0900  37
     C21F     CTL2 -0.1800  38
     H21F     HAL2  0.0900  38
     H21G     HAL2  0.0900  38
     C22F     CTL2 -0.1800  39
     H22F     HAL2  0.0900  39
     H22G     HAL2  0.0900  39
     C23F     CTL2 -0.1800  40
     H23F     HAL2  0.0900  40
     H23G     HAL2  0.0900  40
     C24F     CTL3 -0.2700  41
     H24F     HAL3  0.0900  41
     H24G     HAL3  0.0900  41
     H24H     HAL3  0.0900  41
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S    O1
       O1   HO1
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  C19F
     C19F  H19F
     C19F  H19G
     C19F  C20F
     C20F  H20F
     C20F  H20G
     C20F  C21F
     C21F  H21F
     C21F  H21G
     C21F  C22F
     C22F  H22F
     C22F  H22G
     C22F  C23F
     C23F  H23F
     C23F  H23G
     C23F  C24F
     C24F  H24F
     C24F  H24G
     C24F  H24H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ CER241 ]
; CERAMIDE d18:1/24:1 (w/nervonic acid)
  [ atoms ]
       O1      OHL -0.6900   1
      HO1      HOL  0.3000   1
      C1S     CTO2  0.4900   1
      H1S     HAL2 -0.0500   1
      H1T     HAL2 -0.0500   1
       NF      NHL -0.7000   2
      HNF        H  0.3500   2
      C2S     CTL1  0.3000   2
      H2S     HAL1  0.0500   2
      C3S     CTO1  0.5000   3
      H3S     HAL1 -0.1100   3
       O3      OHL -0.6900   3
      HO3      HOL  0.3000   3
      C4S     CEL3 -0.1500   4
      H4S     HEL1  0.1500   4
      C5S     CEL3 -0.1500   5
      H5S     HEL1  0.1500   5
      C6S     CTL2 -0.1800   6
      H6S     HAL2  0.0900   6
      H6T     HAL2  0.0900   6
      C7S     CTL2 -0.1800   7
      H7S     HAL2  0.0900   7
      H7T     HAL2  0.0900   7
      C8S     CTL2 -0.1800   8
      H8S     HAL2  0.0900   8
      H8T     HAL2  0.0900   8
      C9S     CTL2 -0.1800   9
      H9S     HAL2  0.0900   9
      H9T     HAL2  0.0900   9
     C10S     CTL2 -0.1800  10
     H10S     HAL2  0.0900  10
     H10T     HAL2  0.0900  10
     C11S     CTL2 -0.1800  11
     H11S     HAL2  0.0900  11
     H11T     HAL2  0.0900  11
     C12S     CTL2 -0.1800  12
     H12S     HAL2  0.0900  12
     H12T     HAL2  0.0900  12
     C13S     CTL2 -0.1800  13
     H13S     HAL2  0.0900  13
     H13T     HAL2  0.0900  13
     C14S     CTL2 -0.1800  14
     H14S     HAL2  0.0900  14
     H14T     HAL2  0.0900  14
     C15S     CTL2 -0.1800  15
     H15S     HAL2  0.0900  15
     H15T     HAL2  0.0900  15
     C16S     CTL2 -0.1800  16
     H16S     HAL2  0.0900  16
     H16T     HAL2  0.0900  16
     C17S     CTL2 -0.1800  17
     H17S     HAL2  0.0900  17
     H17T     HAL2  0.0900  17
     C18S     CTL3 -0.2700  18
     H18S     HAL3  0.0900  18
     H18T     HAL3  0.0900  18
     H18U     HAL3  0.0900  18
      C1F        C  0.5500  19
       OF        O -0.6000  19
      C2F     CTL2 -0.0700  19
      H2F     HAL2  0.0600  19
      H2G     HAL2  0.0600  19
      C3F     CTL2 -0.1800  20
      H3F     HAL2  0.0900  20
      H3G     HAL2  0.0900  20
      C4F     CTL2 -0.1800  21
      H4F     HAL2  0.0900  21
      H4G     HAL2  0.0900  21
      C5F     CTL2 -0.1800  22
      H5F     HAL2  0.0900  22
      H5G     HAL2  0.0900  22
      C6F     CTL2 -0.1800  23
      H6F     HAL2  0.0900  23
      H6G     HAL2  0.0900  23
      C7F     CTL2 -0.1800  24
      H7F     HAL2  0.0900  24
      H7G     HAL2  0.0900  24
      C8F     CTL2 -0.1800  25
      H8F     HAL2  0.0900  25
      H8G     HAL2  0.0900  25
      C9F     CTL2 -0.1800  26
      H9F     HAL2  0.0900  26
      H9G     HAL2  0.0900  26
     C10F     CTL2 -0.1800  27
     H10F     HAL2  0.0900  27
     H10G     HAL2  0.0900  27
     C11F     CTL2 -0.1800  28
     H11F     HAL2  0.0900  28
     H11G     HAL2  0.0900  28
     C12F     CTL2 -0.1800  29
     H12F     HAL2  0.0900  29
     H12G     HAL2  0.0900  29
     C13F     CTL2 -0.1800  30
     H13F     HAL2  0.0900  30
     H13G     HAL2  0.0900  30
     C14F     CTL2 -0.1800  31
     H14F     HAL2  0.0900  31
     H14G     HAL2  0.0900  31
     C15F     CEL1 -0.1500  32
     H15F     HEL1  0.1500  32
     C16F     CEL1 -0.1500  33
     H16F     HEL1  0.1500  33
     C17F     CTL2 -0.1800  34
     H17F     HAL2  0.0900  34
     H17G     HAL2  0.0900  34
     C18F     CTL2 -0.1800  35
     H18F     HAL2  0.0900  35
     H18G     HAL2  0.0900  35
     C19F     CTL2 -0.1800  36
     H19F     HAL2  0.0900  36
     H19G     HAL2  0.0900  36
     C20F     CTL2 -0.1800  37
     H20F     HAL2  0.0900  37
     H20G     HAL2  0.0900  37
     C21F     CTL2 -0.1800  38
     H21F     HAL2  0.0900  38
     H21G     HAL2  0.0900  38
     C22F     CTL2 -0.1800  39
     H22F     HAL2  0.0900  39
     H22G     HAL2  0.0900  39
     C23F     CTL2 -0.1800  40
     H23F     HAL2  0.0900  40
     H23G     HAL2  0.0900  40
     C24F     CTL3 -0.2700  41
     H24F     HAL3  0.0900  41
     H24G     HAL3  0.0900  41
     H24H     HAL3  0.0900  41
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S    O1
       O1   HO1
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C16F  H16F
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  C19F
     C19F  H19F
     C19F  H19G
     C19F  C20F
     C20F  H20F
     C20F  H20G
     C20F  C21F
     C21F  H21F
     C21F  H21G
     C21F  C22F
     C22F  H22F
     C22F  H22G
     C22F  C23F
     C23F  H23F
     C23F  H23G
     C23F  C24F
     C24F  H24F
     C24F  H24G
     C24F  H24H
      C4S   C5S
     C15F  C16F
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ CER3E ]
; CERAMIDE t16:2/18:1
  [ atoms ]
       O1      OHL -0.6900   1
      HO1      HOL  0.3000   1
      C1S     CTO2  0.4900   1
      H1S     HAL2 -0.0500   1
      H1T     HAL2 -0.0500   1
       NF      NHL -0.7000   2
      HNF        H  0.3500   2
      C2S     CTL1  0.3000   2
      H2S     HAL1  0.0500   2
      C3S     CTO1  0.5000   3
      H3S     HAL1 -0.1100   3
       O3      OHL -0.6900   3
      HO3      HOL  0.3000   3
      C4S     CEL3 -0.1500   4
      H4S     HEL1  0.1500   4
      C5S     CEL3 -0.1500   5
      H5S     HEL1  0.1500   5
      C6S     CTL2 -0.1800   6
      H6S     HAL2  0.0900   6
      H6T     HAL2  0.0900   6
      C7S     CTL2 -0.1800   7
      H7S     HAL2  0.0900   7
      H7T     HAL2  0.0900   7
      C8S     CEL3 -0.1500   8
      H8S     HEL1  0.1500   8
      C9S     CEL3  0.0000   9
     C10S     CTL2 -0.1800   9
     H10T     HAL2  0.0900   9
     H10S     HAL2  0.0900   9
     C19S     CTL3 -0.2700  10
     H19S     HAL3  0.0900  10
     H19T     HAL3  0.0900  10
     H19U     HAL3  0.0900  10
     C11S     CTL2 -0.1800  11
     H11S     HAL2  0.0900  11
     H11T     HAL2  0.0900  11
     C12S     CTL2 -0.1800  12
     H12S     HAL2  0.0900  12
     H12T     HAL2  0.0900  12
     C13S     CTL2 -0.1800  13
     H13S     HAL2  0.0900  13
     H13T     HAL2  0.0900  13
     C14S     CTL2 -0.1800  14
     H14S     HAL2  0.0900  14
     H14T     HAL2  0.0900  14
     C15S     CTL2 -0.1800  15
     H15S     HAL2  0.0900  15
     H15T     HAL2  0.0900  15
     C16S     CTL2 -0.1800  16
     H16S     HAL2  0.0900  16
     H16T     HAL2  0.0900  16
     C17S     CTL2 -0.1800  17
     H17S     HAL2  0.0900  17
     H17T     HAL2  0.0900  17
     C18S     CTL3 -0.2700  18
     H18S     HAL3  0.0900  18
     H18T     HAL3  0.0900  18
     H18U     HAL3  0.0900  18
      C1F        C  0.5500  19
       OF        O -0.6000  19
      H2F     HAL1  0.0900  19
      C2F     CTL1  0.1900  19
       O2      OH1 -0.6600  19
      HO2        H  0.4300  19
      C3F     CEL3 -0.1500  20
      H3F     HEL1  0.1500  20
      C4F     CEL3 -0.1500  21
      H4F     HEL1  0.1500  21
      C5F     CTL2 -0.1800  22
      H5F     HAL2  0.0900  22
      H5G     HAL2  0.0900  22
      C6F     CTL2 -0.1800  23
      H6F     HAL2  0.0900  23
      H6G     HAL2  0.0900  23
      C7F     CTL2 -0.1800  24
      H7F     HAL2  0.0900  24
      H7G     HAL2  0.0900  24
      C8F     CTL2 -0.1800  25
      H8F     HAL2  0.0900  25
      H8G     HAL2  0.0900  25
      C9F     CTL2 -0.1800  26
      H9F     HAL2  0.0900  26
      H9G     HAL2  0.0900  26
     C10F     CTL2 -0.1800  27
     H10F     HAL2  0.0900  27
     H10G     HAL2  0.0900  27
     C11F     CTL2 -0.1800  28
     H11F     HAL2  0.0900  28
     H11G     HAL2  0.0900  28
     C12F     CTL2 -0.1800  29
     H12F     HAL2  0.0900  29
     H12G     HAL2  0.0900  29
     C13F     CTL2 -0.1800  30
     H13F     HAL2  0.0900  30
     H13G     HAL2  0.0900  30
     C14F     CTL2 -0.1800  31
     H14F     HAL2  0.0900  31
     H14G     HAL2  0.0900  31
     C15F     CTL2 -0.1800  32
     H15F     HAL2  0.0900  32
     H15G     HAL2  0.0900  32
     C16F     CTL2 -0.1800  33
     H16F     HAL2  0.0900  33
     H16G     HAL2  0.0900  33
     C17F     CTL2 -0.1800  34
     H17F     HAL2  0.0900  34
     H17G     HAL2  0.0900  34
     C18F     CTL3 -0.2700  35
     H18F     HAL3  0.0900  35
     H18G     HAL3  0.0900  35
     H18H     HAL3  0.0900  35
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S  C19S
     C19S  H19S
     C19S  H19T
     C19S  H19U
      C8S   H8S
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S    O1
       O1   HO1
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F    O2
       O2   HO2
      C2F   C3F
      C3F   H3F
      C4F   H4F
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  H18H
      C9S   C8S
      C4S   C5S
      C3F   C4F
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ LSM ]
; sphingomyelin d18:1/24:0
  [ atoms ]
        N      NTL -0.6000   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C1S     CTL2 -0.0800   2
      H1S     HAL2  0.0900   2
      H1T     HAL2  0.0900   2
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C2S     CTL1  0.3000   3
      H2S     HAL1  0.0500   3
      C3S     CTO1  0.5000   4
      H3S     HAL1 -0.1100   4
       O3      OHL -0.6900   4
      HO3      HOL  0.3000   4
      C4S     CEL3 -0.1500   5
      H4S     HEL1  0.1500   5
      C5S     CEL3 -0.1500   6
      H5S     HEL1  0.1500   6
      C6S     CTL2 -0.1800   7
      H6S     HAL2  0.0900   7
      H6T     HAL2  0.0900   7
      C7S     CTL2 -0.1800   8
      H7S     HAL2  0.0900   8
      H7T     HAL2  0.0900   8
      C8S     CTL2 -0.1800   9
      H8S     HAL2  0.0900   9
      H8T     HAL2  0.0900   9
      C9S     CTL2 -0.1800  10
      H9S     HAL2  0.0900  10
      H9T     HAL2  0.0900  10
     C10S     CTL2 -0.1800  11
     H10S     HAL2  0.0900  11
     H10T     HAL2  0.0900  11
     C11S     CTL2 -0.1800  12
     H11S     HAL2  0.0900  12
     H11T     HAL2  0.0900  12
     C12S     CTL2 -0.1800  13
     H12S     HAL2  0.0900  13
     H12T     HAL2  0.0900  13
     C13S     CTL2 -0.1800  14
     H13S     HAL2  0.0900  14
     H13T     HAL2  0.0900  14
     C14S     CTL2 -0.1800  15
     H14S     HAL2  0.0900  15
     H14T     HAL2  0.0900  15
     C15S     CTL2 -0.1800  16
     H15S     HAL2  0.0900  16
     H15T     HAL2  0.0900  16
     C16S     CTL2 -0.1800  17
     H16S     HAL2  0.0900  17
     H16T     HAL2  0.0900  17
     C17S     CTL2 -0.1800  18
     H17S     HAL2  0.0900  18
     H17T     HAL2  0.0900  18
     C18S     CTL3 -0.2700  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
     H18U     HAL3  0.0900  19
      C1F        C  0.5500  20
       OF        O -0.6000  20
      C2F     CTL2 -0.0700  20
      H2F     HAL2  0.0600  20
      H2G     HAL2  0.0600  20
      C3F     CTL2 -0.1800  21
      H3F     HAL2  0.0900  21
      H3G     HAL2  0.0900  21
      C4F     CTL2 -0.1800  22
      H4F     HAL2  0.0900  22
      H4G     HAL2  0.0900  22
      C5F     CTL2 -0.1800  23
      H5F     HAL2  0.0900  23
      H5G     HAL2  0.0900  23
      C6F     CTL2 -0.1800  24
      H6F     HAL2  0.0900  24
      H6G     HAL2  0.0900  24
      C7F     CTL2 -0.1800  25
      H7F     HAL2  0.0900  25
      H7G     HAL2  0.0900  25
      C8F     CTL2 -0.1800  26
      H8F     HAL2  0.0900  26
      H8G     HAL2  0.0900  26
      C9F     CTL2 -0.1800  27
      H9F     HAL2  0.0900  27
      H9G     HAL2  0.0900  27
     C10F     CTL2 -0.1800  28
     H10F     HAL2  0.0900  28
     H10G     HAL2  0.0900  28
     C11F     CTL2 -0.1800  29
     H11F     HAL2  0.0900  29
     H11G     HAL2  0.0900  29
     C12F     CTL2 -0.1800  30
     H12F     HAL2  0.0900  30
     H12G     HAL2  0.0900  30
     C13F     CTL2 -0.1800  31
     H13F     HAL2  0.0900  31
     H13G     HAL2  0.0900  31
     C14F     CTL2 -0.1800  32
     H14F     HAL2  0.0900  32
     H14G     HAL2  0.0900  32
     C15F     CTL2 -0.1800  33
     H15F     HAL2  0.0900  33
     H15G     HAL2  0.0900  33
     C16F     CTL2 -0.1800  34
     H16F     HAL2  0.0900  34
     H16G     HAL2  0.0900  34
     C17F     CTL2 -0.1800  35
     H17F     HAL2  0.0900  35
     H17G     HAL2  0.0900  35
     C18F     CTL2 -0.1800  36
     H18F     HAL2  0.0900  36
     H18G     HAL2  0.0900  36
     C19F     CTL2 -0.1800  37
     H19F     HAL2  0.0900  37
     H19G     HAL2  0.0900  37
     C20F     CTL2 -0.1800  38
     H20F     HAL2  0.0900  38
     H20G     HAL2  0.0900  38
     C21F     CTL2 -0.1800  39
     H21F     HAL2  0.0900  39
     H21G     HAL2  0.0900  39
     C22F     CTL2 -0.1800  40
     H22F     HAL2  0.0900  40
     H22G     HAL2  0.0900  40
     C23F     CTL2 -0.1800  41
     H23F     HAL2  0.0900  41
     H23G     HAL2  0.0900  41
     C24F     CTL3 -0.2700  42
     H24F     HAL3  0.0900  42
     H24G     HAL3  0.0900  42
     H24H     HAL3  0.0900  42
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S   O11
      O11     P
      O12     P
      O13     P
      O14     P
      O12   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12     N
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  C19F
     C19F  H19F
     C19F  H19G
     C19F  C20F
     C20F  H20F
     C20F  H20G
     C20F  C21F
     C21F  H21F
     C21F  H21G
     C21F  C22F
     C22F  H22F
     C22F  H22G
     C22F  C23F
     C23F  H23F
     C23F  H23G
     C23F  C24F
     C24F  H24F
     C24F  H24G
     C24F  H24H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ NSM ]
; sphingomyelin d18:1/24:1 (w/nervonic acid)
  [ atoms ]
        N      NTL -0.6000   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C1S     CTL2 -0.0800   2
      H1S     HAL2  0.0900   2
      H1T     HAL2  0.0900   2
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C2S     CTL1  0.3000   3
      H2S     HAL1  0.0500   3
      C3S     CTO1  0.5000   4
      H3S     HAL1 -0.1100   4
       O3      OHL -0.6900   4
      HO3      HOL  0.3000   4
      C4S     CEL3 -0.1500   5
      H4S     HEL1  0.1500   5
      C5S     CEL3 -0.1500   6
      H5S     HEL1  0.1500   6
      C6S     CTL2 -0.1800   7
      H6S     HAL2  0.0900   7
      H6T     HAL2  0.0900   7
      C7S     CTL2 -0.1800   8
      H7S     HAL2  0.0900   8
      H7T     HAL2  0.0900   8
      C8S     CTL2 -0.1800   9
      H8S     HAL2  0.0900   9
      H8T     HAL2  0.0900   9
      C9S     CTL2 -0.1800  10
      H9S     HAL2  0.0900  10
      H9T     HAL2  0.0900  10
     C10S     CTL2 -0.1800  11
     H10S     HAL2  0.0900  11
     H10T     HAL2  0.0900  11
     C11S     CTL2 -0.1800  12
     H11S     HAL2  0.0900  12
     H11T     HAL2  0.0900  12
     C12S     CTL2 -0.1800  13
     H12S     HAL2  0.0900  13
     H12T     HAL2  0.0900  13
     C13S     CTL2 -0.1800  14
     H13S     HAL2  0.0900  14
     H13T     HAL2  0.0900  14
     C14S     CTL2 -0.1800  15
     H14S     HAL2  0.0900  15
     H14T     HAL2  0.0900  15
     C15S     CTL2 -0.1800  16
     H15S     HAL2  0.0900  16
     H15T     HAL2  0.0900  16
     C16S     CTL2 -0.1800  17
     H16S     HAL2  0.0900  17
     H16T     HAL2  0.0900  17
     C17S     CTL2 -0.1800  18
     H17S     HAL2  0.0900  18
     H17T     HAL2  0.0900  18
     C18S     CTL3 -0.2700  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
     H18U     HAL3  0.0900  19
      C1F        C  0.5500  20
       OF        O -0.6000  20
      C2F     CTL2 -0.0700  20
      H2F     HAL2  0.0600  20
      H2G     HAL2  0.0600  20
      C3F     CTL2 -0.1800  21
      H3F     HAL2  0.0900  21
      H3G     HAL2  0.0900  21
      C4F     CTL2 -0.1800  22
      H4F     HAL2  0.0900  22
      H4G     HAL2  0.0900  22
      C5F     CTL2 -0.1800  23
      H5F     HAL2  0.0900  23
      H5G     HAL2  0.0900  23
      C6F     CTL2 -0.1800  24
      H6F     HAL2  0.0900  24
      H6G     HAL2  0.0900  24
      C7F     CTL2 -0.1800  25
      H7F     HAL2  0.0900  25
      H7G     HAL2  0.0900  25
      C8F     CTL2 -0.1800  26
      H8F     HAL2  0.0900  26
      H8G     HAL2  0.0900  26
      C9F     CTL2 -0.1800  27
      H9F     HAL2  0.0900  27
      H9G     HAL2  0.0900  27
     C10F     CTL2 -0.1800  28
     H10F     HAL2  0.0900  28
     H10G     HAL2  0.0900  28
     C11F     CTL2 -0.1800  29
     H11F     HAL2  0.0900  29
     H11G     HAL2  0.0900  29
     C12F     CTL2 -0.1800  30
     H12F     HAL2  0.0900  30
     H12G     HAL2  0.0900  30
     C13F     CTL2 -0.1800  31
     H13F     HAL2  0.0900  31
     H13G     HAL2  0.0900  31
     C14F     CTL2 -0.1800  32
     H14F     HAL2  0.0900  32
     H14G     HAL2  0.0900  32
     C15F     CEL1 -0.1500  33
     H15F     HEL1  0.1500  33
     C16F     CEL1 -0.1500  34
     H16F     HEL1  0.1500  34
     C17F     CTL2 -0.1800  35
     H17F     HAL2  0.0900  35
     H17G     HAL2  0.0900  35
     C18F     CTL2 -0.1800  36
     H18F     HAL2  0.0900  36
     H18G     HAL2  0.0900  36
     C19F     CTL2 -0.1800  37
     H19F     HAL2  0.0900  37
     H19G     HAL2  0.0900  37
     C20F     CTL2 -0.1800  38
     H20F     HAL2  0.0900  38
     H20G     HAL2  0.0900  38
     C21F     CTL2 -0.1800  39
     H21F     HAL2  0.0900  39
     H21G     HAL2  0.0900  39
     C22F     CTL2 -0.1800  40
     H22F     HAL2  0.0900  40
     H22G     HAL2  0.0900  40
     C23F     CTL2 -0.1800  41
     H23F     HAL2  0.0900  41
     H23G     HAL2  0.0900  41
     C24F     CTL3 -0.2700  42
     H24F     HAL3  0.0900  42
     H24G     HAL3  0.0900  42
     H24H     HAL3  0.0900  42
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S   O11
      O11     P
      O12     P
      O13     P
      O14     P
      O12   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12     N
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C16F  H16F
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  C19F
     C19F  H19F
     C19F  H19G
     C19F  C20F
     C20F  H20F
     C20F  H20G
     C20F  C21F
     C21F  H21F
     C21F  H21G
     C21F  C22F
     C22F  H22F
     C22F  H22G
     C22F  C23F
     C23F  H23F
     C23F  H23G
     C23F  C24F
     C24F  H24F
     C24F  H24G
     C24F  H24H
      C4S   C5S
     C15F  C16F
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ OSM ]
; sphingomyelin d18:1/18:1 (w/oleic acid)
  [ atoms ]
        N      NTL -0.6000   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C1S     CTL2 -0.0800   2
      H1S     HAL2  0.0900   2
      H1T     HAL2  0.0900   2
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C2S     CTL1  0.3000   3
      H2S     HAL1  0.0500   3
      C3S     CTO1  0.5000   4
      H3S     HAL1 -0.1100   4
       O3      OHL -0.6900   4
      HO3      HOL  0.3000   4
      C4S     CEL3 -0.1500   5
      H4S     HEL1  0.1500   5
      C5S     CEL3 -0.1500   6
      H5S     HEL1  0.1500   6
      C6S     CTL2 -0.1800   7
      H6S     HAL2  0.0900   7
      H6T     HAL2  0.0900   7
      C7S     CTL2 -0.1800   8
      H7S     HAL2  0.0900   8
      H7T     HAL2  0.0900   8
      C8S     CTL2 -0.1800   9
      H8S     HAL2  0.0900   9
      H8T     HAL2  0.0900   9
      C9S     CTL2 -0.1800  10
      H9S     HAL2  0.0900  10
      H9T     HAL2  0.0900  10
     C10S     CTL2 -0.1800  11
     H10S     HAL2  0.0900  11
     H10T     HAL2  0.0900  11
     C11S     CTL2 -0.1800  12
     H11S     HAL2  0.0900  12
     H11T     HAL2  0.0900  12
     C12S     CTL2 -0.1800  13
     H12S     HAL2  0.0900  13
     H12T     HAL2  0.0900  13
     C13S     CTL2 -0.1800  14
     H13S     HAL2  0.0900  14
     H13T     HAL2  0.0900  14
     C14S     CTL2 -0.1800  15
     H14S     HAL2  0.0900  15
     H14T     HAL2  0.0900  15
     C15S     CTL2 -0.1800  16
     H15S     HAL2  0.0900  16
     H15T     HAL2  0.0900  16
     C16S     CTL2 -0.1800  17
     H16S     HAL2  0.0900  17
     H16T     HAL2  0.0900  17
     C17S     CTL2 -0.1800  18
     H17S     HAL2  0.0900  18
     H17T     HAL2  0.0900  18
     C18S     CTL3 -0.2700  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
     H18U     HAL3  0.0900  19
      C1F        C  0.5500  20
       OF        O -0.6000  20
      C2F     CTL2 -0.0700  20
      H2F     HAL2  0.0600  20
      H2G     HAL2  0.0600  20
      C3F     CTL2 -0.1800  21
      H3F     HAL2  0.0900  21
      H3G     HAL2  0.0900  21
      C4F     CTL2 -0.1800  22
      H4F     HAL2  0.0900  22
      H4G     HAL2  0.0900  22
      C5F     CTL2 -0.1800  23
      H5F     HAL2  0.0900  23
      H5G     HAL2  0.0900  23
      C6F     CTL2 -0.1800  24
      H6F     HAL2  0.0900  24
      H6G     HAL2  0.0900  24
      C7F     CTL2 -0.1800  25
      H7F     HAL2  0.0900  25
      H7G     HAL2  0.0900  25
      C8F     CTL2 -0.1800  26
      H8F     HAL2  0.0900  26
      H8G     HAL2  0.0900  26
      C9F     CEL1 -0.1500  27
      H9F     HEL1  0.1500  27
     C10F     CEL1 -0.1500  28
     H10F     HEL1  0.1500  28
     C11F     CTL2 -0.1800  29
     H11F     HAL2  0.0900  29
     H11G     HAL2  0.0900  29
     C12F     CTL2 -0.1800  30
     H12F     HAL2  0.0900  30
     H12G     HAL2  0.0900  30
     C13F     CTL2 -0.1800  31
     H13F     HAL2  0.0900  31
     H13G     HAL2  0.0900  31
     C14F     CTL2 -0.1800  32
     H14F     HAL2  0.0900  32
     H14G     HAL2  0.0900  32
     C15F     CTL2 -0.1800  33
     H15F     HAL2  0.0900  33
     H15G     HAL2  0.0900  33
     C16F     CTL2 -0.1800  34
     H16F     HAL2  0.0900  34
     H16G     HAL2  0.0900  34
     C17F     CTL2 -0.1800  35
     H17F     HAL2  0.0900  35
     H17G     HAL2  0.0900  35
     C18F     CTL3 -0.2700  36
     H18F     HAL3  0.0900  36
     H18G     HAL3  0.0900  36
     H18H     HAL3  0.0900  36
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S   O11
      O11     P
      O12     P
      O13     P
      O14     P
      O12   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12     N
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
     C10F  H10F
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  H18H
      C4S   C5S
      C9F  C10F
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ PSM ]
; sphingomyelin d18:1/16:0
  [ atoms ]
        N      NTL -0.6000   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C1S     CTL2 -0.0800   2
      H1S     HAL2  0.0900   2
      H1T     HAL2  0.0900   2
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C2S     CTL1  0.3000   3
      H2S     HAL1  0.0500   3
      C3S     CTO1  0.5000   4
      H3S     HAL1 -0.1100   4
       O3      OHL -0.6900   4
      HO3      HOL  0.3000   4
      C4S     CEL3 -0.1500   5
      H4S     HEL1  0.1500   5
      C5S     CEL3 -0.1500   6
      H5S     HEL1  0.1500   6
      C6S     CTL2 -0.1800   7
      H6S     HAL2  0.0900   7
      H6T     HAL2  0.0900   7
      C7S     CTL2 -0.1800   8
      H7S     HAL2  0.0900   8
      H7T     HAL2  0.0900   8
      C8S     CTL2 -0.1800   9
      H8S     HAL2  0.0900   9
      H8T     HAL2  0.0900   9
      C9S     CTL2 -0.1800  10
      H9S     HAL2  0.0900  10
      H9T     HAL2  0.0900  10
     C10S     CTL2 -0.1800  11
     H10S     HAL2  0.0900  11
     H10T     HAL2  0.0900  11
     C11S     CTL2 -0.1800  12
     H11S     HAL2  0.0900  12
     H11T     HAL2  0.0900  12
     C12S     CTL2 -0.1800  13
     H12S     HAL2  0.0900  13
     H12T     HAL2  0.0900  13
     C13S     CTL2 -0.1800  14
     H13S     HAL2  0.0900  14
     H13T     HAL2  0.0900  14
     C14S     CTL2 -0.1800  15
     H14S     HAL2  0.0900  15
     H14T     HAL2  0.0900  15
     C15S     CTL2 -0.1800  16
     H15S     HAL2  0.0900  16
     H15T     HAL2  0.0900  16
     C16S     CTL2 -0.1800  17
     H16S     HAL2  0.0900  17
     H16T     HAL2  0.0900  17
     C17S     CTL2 -0.1800  18
     H17S     HAL2  0.0900  18
     H17T     HAL2  0.0900  18
     C18S     CTL3 -0.2700  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
     H18U     HAL3  0.0900  19
      C1F        C  0.5500  20
       OF        O -0.6000  20
      C2F     CTL2 -0.0700  20
      H2F     HAL2  0.0600  20
      H2G     HAL2  0.0600  20
      C3F     CTL2 -0.1800  21
      H3F     HAL2  0.0900  21
      H3G     HAL2  0.0900  21
      C4F     CTL2 -0.1800  22
      H4F     HAL2  0.0900  22
      H4G     HAL2  0.0900  22
      C5F     CTL2 -0.1800  23
      H5F     HAL2  0.0900  23
      H5G     HAL2  0.0900  23
      C6F     CTL2 -0.1800  24
      H6F     HAL2  0.0900  24
      H6G     HAL2  0.0900  24
      C7F     CTL2 -0.1800  25
      H7F     HAL2  0.0900  25
      H7G     HAL2  0.0900  25
      C8F     CTL2 -0.1800  26
      H8F     HAL2  0.0900  26
      H8G     HAL2  0.0900  26
      C9F     CTL2 -0.1800  27
      H9F     HAL2  0.0900  27
      H9G     HAL2  0.0900  27
     C10F     CTL2 -0.1800  28
     H10F     HAL2  0.0900  28
     H10G     HAL2  0.0900  28
     C11F     CTL2 -0.1800  29
     H11F     HAL2  0.0900  29
     H11G     HAL2  0.0900  29
     C12F     CTL2 -0.1800  30
     H12F     HAL2  0.0900  30
     H12G     HAL2  0.0900  30
     C13F     CTL2 -0.1800  31
     H13F     HAL2  0.0900  31
     H13G     HAL2  0.0900  31
     C14F     CTL2 -0.1800  32
     H14F     HAL2  0.0900  32
     H14G     HAL2  0.0900  32
     C15F     CTL2 -0.1800  33
     H15F     HAL2  0.0900  33
     H15G     HAL2  0.0900  33
     C16F     CTL3 -0.2700  34
     H16F     HAL3  0.0900  34
     H16G     HAL3  0.0900  34
     H16H     HAL3  0.0900  34
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S   O11
      O11     P
      O12     P
      O13     P
      O14     P
      O12   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12     N
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  H16H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

[ SSM ]
; sphingomyelin d18:1/18:0
  [ atoms ]
        N      NTL -0.6000   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
      C1S     CTL2 -0.0800   2
      H1S     HAL2  0.0900   2
      H1T     HAL2  0.0900   2
       NF      NHL -0.7000   3
      HNF        H  0.3500   3
      C2S     CTL1  0.3000   3
      H2S     HAL1  0.0500   3
      C3S     CTO1  0.5000   4
      H3S     HAL1 -0.1100   4
       O3      OHL -0.6900   4
      HO3      HOL  0.3000   4
      C4S     CEL3 -0.1500   5
      H4S     HEL1  0.1500   5
      C5S     CEL3 -0.1500   6
      H5S     HEL1  0.1500   6
      C6S     CTL2 -0.1800   7
      H6S     HAL2  0.0900   7
      H6T     HAL2  0.0900   7
      C7S     CTL2 -0.1800   8
      H7S     HAL2  0.0900   8
      H7T     HAL2  0.0900   8
      C8S     CTL2 -0.1800   9
      H8S     HAL2  0.0900   9
      H8T     HAL2  0.0900   9
      C9S     CTL2 -0.1800  10
      H9S     HAL2  0.0900  10
      H9T     HAL2  0.0900  10
     C10S     CTL2 -0.1800  11
     H10S     HAL2  0.0900  11
     H10T     HAL2  0.0900  11
     C11S     CTL2 -0.1800  12
     H11S     HAL2  0.0900  12
     H11T     HAL2  0.0900  12
     C12S     CTL2 -0.1800  13
     H12S     HAL2  0.0900  13
     H12T     HAL2  0.0900  13
     C13S     CTL2 -0.1800  14
     H13S     HAL2  0.0900  14
     H13T     HAL2  0.0900  14
     C14S     CTL2 -0.1800  15
     H14S     HAL2  0.0900  15
     H14T     HAL2  0.0900  15
     C15S     CTL2 -0.1800  16
     H15S     HAL2  0.0900  16
     H15T     HAL2  0.0900  16
     C16S     CTL2 -0.1800  17
     H16S     HAL2  0.0900  17
     H16T     HAL2  0.0900  17
     C17S     CTL2 -0.1800  18
     H17S     HAL2  0.0900  18
     H17T     HAL2  0.0900  18
     C18S     CTL3 -0.2700  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
     H18U     HAL3  0.0900  19
      C1F        C  0.5500  20
       OF        O -0.6000  20
      C2F     CTL2 -0.0700  20
      H2F     HAL2  0.0600  20
      H2G     HAL2  0.0600  20
      C3F     CTL2 -0.1800  21
      H3F     HAL2  0.0900  21
      H3G     HAL2  0.0900  21
      C4F     CTL2 -0.1800  22
      H4F     HAL2  0.0900  22
      H4G     HAL2  0.0900  22
      C5F     CTL2 -0.1800  23
      H5F     HAL2  0.0900  23
      H5G     HAL2  0.0900  23
      C6F     CTL2 -0.1800  24
      H6F     HAL2  0.0900  24
      H6G     HAL2  0.0900  24
      C7F     CTL2 -0.1800  25
      H7F     HAL2  0.0900  25
      H7G     HAL2  0.0900  25
      C8F     CTL2 -0.1800  26
      H8F     HAL2  0.0900  26
      H8G     HAL2  0.0900  26
      C9F     CTL2 -0.1800  27
      H9F     HAL2  0.0900  27
      H9G     HAL2  0.0900  27
     C10F     CTL2 -0.1800  28
     H10F     HAL2  0.0900  28
     H10G     HAL2  0.0900  28
     C11F     CTL2 -0.1800  29
     H11F     HAL2  0.0900  29
     H11G     HAL2  0.0900  29
     C12F     CTL2 -0.1800  30
     H12F     HAL2  0.0900  30
     H12G     HAL2  0.0900  30
     C13F     CTL2 -0.1800  31
     H13F     HAL2  0.0900  31
     H13G     HAL2  0.0900  31
     C14F     CTL2 -0.1800  32
     H14F     HAL2  0.0900  32
     H14G     HAL2  0.0900  32
     C15F     CTL2 -0.1800  33
     H15F     HAL2  0.0900  33
     H15G     HAL2  0.0900  33
     C16F     CTL2 -0.1800  34
     H16F     HAL2  0.0900  34
     H16G     HAL2  0.0900  34
     C17F     CTL2 -0.1800  35
     H17F     HAL2  0.0900  35
     H17G     HAL2  0.0900  35
     C18F     CTL3 -0.2700  36
     H18F     HAL3  0.0900  36
     H18G     HAL3  0.0900  36
     H18H     HAL3  0.0900  36
  [ bonds ]
     C18S  H18S
     C18S  H18T
     C18S  H18U
     C18S  C17S
     C17S  H17S
     C17S  H17T
     C17S  C16S
     C16S  H16S
     C16S  H16T
     C16S  C15S
     C15S  H15S
     C15S  H15T
     C15S  C14S
     C14S  H14S
     C14S  H14T
     C14S  C13S
     C13S  H13S
     C13S  H13T
     C13S  C12S
     C12S  H12S
     C12S  H12T
     C12S  C11S
     C11S  H11S
     C11S  H11T
     C11S  C10S
     C10S  H10S
     C10S  H10T
     C10S   C9S
      C9S   H9S
      C9S   H9T
      C9S   C8S
      C8S   H8S
      C8S   H8T
      C8S   C7S
      C7S   H7S
      C7S   H7T
      C7S   C6S
      C6S   H6S
      C6S   H6T
      C6S   C5S
      C5S   H5S
      C4S   H4S
      C4S   C3S
      C3S   H3S
      C3S    O3
       O3   HO3
      C3S   C2S
      C2S   H2S
      C2S   C1S
      C1S   H1S
      C1S   H1T
      C1S   O11
      O11     P
      O12     P
      O13     P
      O14     P
      O12   C11
      C11  H11A
      C11  H11B
      C11   C12
      C12  H12A
      C12  H12B
      C12     N
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
      C2S    NF
       NF   HNF
       NF   C1F
      C1F   C2F
      C2F   H2F
      C2F   H2G
      C2F   C3F
      C3F   H3F
      C3F   H3G
      C3F   C4F
      C4F   H4F
      C4F   H4G
      C4F   C5F
      C5F   H5F
      C5F   H5G
      C5F   C6F
      C6F   H6F
      C6F   H6G
      C6F   C7F
      C7F   H7F
      C7F   H7G
      C7F   C8F
      C8F   H8F
      C8F   H8G
      C8F   C9F
      C9F   H9F
      C9F   H9G
      C9F  C10F
     C10F  H10F
     C10F  H10G
     C10F  C11F
     C11F  H11F
     C11F  H11G
     C11F  C12F
     C12F  H12F
     C12F  H12G
     C12F  C13F
     C13F  H13F
     C13F  H13G
     C13F  C14F
     C14F  H14F
     C14F  H14G
     C14F  C15F
     C15F  H15F
     C15F  H15G
     C15F  C16F
     C16F  H16F
     C16F  H16G
     C16F  C17F
     C17F  H17F
     C17F  H17G
     C17F  C18F
     C18F  H18F
     C18F  H18G
     C18F  H18H
      C4S   C5S
      C1F    OF
  [ impropers ]
      C1F   C2F    NF    OF
       NF   C1F   C2S   HNF

; residue topologies from file toppar_c36_jul22/stream/lipid/toppar_all36_lipid_yeast.str

[ DYPC ]
; 3-palmitoleoyl-2-palmitoleoyl-D-glycero-1-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CEL1 -0.1500  25
      H9X     HEL1  0.1500  25
     C310     CEL1 -0.1500  26
     H10X     HEL1  0.1500  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DYPE ]
; 3-palmitoleoyl-2-palmitoleoyl-D-glycero-1-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CEL1 -0.1500  25
      H9X     HEL1  0.1500  25
     C310     CEL1 -0.1500  26
     H10X     HEL1  0.1500  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ PYPE ]
; 3-palmitoyl-2-palmitoleoyl-D-glycero-1-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CTL2 -0.1800  25
      H9X     HAL2  0.0900  25
      H9Y     HAL2  0.0900  25
     C310     CTL2 -0.1800  26
     H10X     HAL2  0.0900  26
     H10Y     HAL2  0.0900  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ YOPA ]
; 3-palmitoleoyl-2-oleoyl-D-glycero-1-Phosphatidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CEL1 -0.1500  26
      H9X     HEL1  0.1500  26
     C310     CEL1 -0.1500  27
     H10X     HEL1  0.1500  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ YOPC ]
; 3-palmitoleoyl-2-oleoyl-D-glycero-1-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL3 -0.2700  34
     H16X     HAL3  0.0900  34
     H16Y     HAL3  0.0900  34
     H16Z     HAL3  0.0900  34
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ YOPE ]
; 3-palmitoleoyl-2-oleoyl-D-glycero-1-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL3 -0.2700  34
     H16X     HAL3  0.0900  34
     H16Y     HAL3  0.0900  34
     H16Z     HAL3  0.0900  34
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ YOPS ]
; 3-palmitoleoyl-2-oleoyl-D-glycero-1-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CEL1 -0.1500  28
      H9X     HEL1  0.1500  28
     C310     CEL1 -0.1500  29
     H10X     HEL1  0.1500  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL3 -0.2700  35
     H16X     HAL3  0.0900  35
     H16Y     HAL3  0.0900  35
     H16Z     HAL3  0.0900  35
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

; residue topologies from file toppar_c36_jul22/top_all36_lipid.rtf

[ DAPC ]
; 2,3-diarachidonyl-D-glycero-1-phosphatidylcholine (20:4 20:4 PC)
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CEL1 -0.1500   7
      H5R     HEL1  0.1500   7
      C26     CEL1 -0.1500   8
      H6R     HEL1  0.1500   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CEL1 -0.1500  10
      H8R     HEL1  0.1500  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CEL1 -0.1500  17
     H15R     HEL1  0.1500  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CTL2 -0.1800  21
     H19R     HAL2  0.0900  21
     H19S     HAL2  0.0900  21
     C220     CTL3 -0.2700  22
     H20R     HAL3  0.0900  22
     H20S     HAL3  0.0900  22
     H20T     HAL3  0.0900  22
      C33     CTL2 -0.1800  23
      H3X     HAL2  0.0900  23
      H3Y     HAL2  0.0900  23
      C34     CTL2 -0.1800  24
      H4X     HAL2  0.0900  24
      H4Y     HAL2  0.0900  24
      C35     CEL1 -0.1500  25
      H5X     HEL1  0.1500  25
      C36     CEL1 -0.1500  26
      H6X     HEL1  0.1500  26
      C37     CTL2 -0.1800  27
      H7X     HAL2  0.0900  27
      H7Y     HAL2  0.0900  27
      C38     CEL1 -0.1500  28
      H8X     HEL1  0.1500  28
      C39     CEL1 -0.1500  29
      H9X     HEL1  0.1500  29
     C310     CTL2 -0.1800  30
     H10X     HAL2  0.0900  30
     H10Y     HAL2  0.0900  30
     C311     CEL1 -0.1500  31
     H11X     HEL1  0.1500  31
     C312     CEL1 -0.1500  32
     H12X     HEL1  0.1500  32
     C313     CTL2 -0.1800  33
     H13X     HAL2  0.0900  33
     H13Y     HAL2  0.0900  33
     C314     CEL1 -0.1500  34
     H14X     HEL1  0.1500  34
     C315     CEL1 -0.1500  35
     H15X     HEL1  0.1500  35
     C316     CTL2 -0.1800  36
     H16X     HAL2  0.0900  36
     H16Y     HAL2  0.0900  36
     C317     CTL2 -0.1800  37
     H17X     HAL2  0.0900  37
     H17Y     HAL2  0.0900  37
     C318     CTL2 -0.1800  38
     H18X     HAL2  0.0900  38
     H18Y     HAL2  0.0900  38
     C319     CTL2 -0.1800  39
     H19X     HAL2  0.0900  39
     H19Y     HAL2  0.0900  39
     C320     CTL3 -0.2700  40
     H20X     HAL3  0.0900  40
     H20Y     HAL3  0.0900  40
     H20Z     HAL3  0.0900  40
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      C21   O21
      C21   C22
      C21   O22
      C22   C23
      C22   H2R
      C22   H2S
      C23   C24
      C23   H3R
      C23   H3S
      C24   C25
      C24   H4R
      C24   H4S
      C25   C26
      C25   H5R
      C26   C27
      C26   H6R
      C27   C28
      C27   H7R
      C27   H7S
      C28   C29
      C28   H8R
      C29  C210
      C29   H9R
     C210  C211
     C210  H10R
     C210  H10S
     C211  C212
     C211  H11R
     C212  C213
     C212  H12R
     C213  C214
     C213  H13R
     C213  H13S
     C214  C215
     C214  H14R
     C215  C216
     C215  H15R
     C216  C217
     C216  H16R
     C216  H16S
     C217  C218
     C217  H17R
     C217  H17S
     C218  C219
     C218  H18R
     C218  H18S
     C219  C220
     C219  H19R
     C219  H19S
     C220  H20T
     C220  H20R
     C220  H20S
      C31   O31
      C31   C32
      C31   O32
      C32   C33
      C32   H2X
      C32   H2Y
      C33   C34
      C33   H3X
      C33   H3Y
      C34   C35
      C34   H4X
      C34   H4Y
      C35   C36
      C35   H5X
      C36   C37
      C36   H6X
      C37   C38
      C37   H7X
      C37   H7Y
      C38   C39
      C38   H8X
      C39  C310
      C39   H9X
     C310  C311
     C310  H10X
     C310  H10Y
     C311  C312
     C311  H11X
     C312  C313
     C312  H12X
     C313  C314
     C313  H13X
     C313  H13Y
     C314  C315
     C314  H14X
     C315  C316
     C315  H15X
     C316  C317
     C316  H16X
     C316  H16Y
     C317  C318
     C317  H17X
     C317  H17Y
     C318  C319
     C318  H18X
     C318  H18Y
     C319  C320
     C319  H19X
     C319  H19Y
     C320  H20Z
     C320  H20X
     C320  H20Y
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DLPA ]
; 2,3 dilauroyl-D-glycero-1-Phosphatidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
     C210     CTL2 -0.1800  11
     H10R     HAL2  0.0900  11
     H10S     HAL2  0.0900  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL3 -0.2700  13
     H12R     HAL3  0.0900  13
     H12S     HAL3  0.0900  13
     H12T     HAL3  0.0900  13
      C33     CTL2 -0.1800  14
      H3X     HAL2  0.0900  14
      H3Y     HAL2  0.0900  14
      C34     CTL2 -0.1800  15
      H4X     HAL2  0.0900  15
      H4Y     HAL2  0.0900  15
      C35     CTL2 -0.1800  16
      H5X     HAL2  0.0900  16
      H5Y     HAL2  0.0900  16
      C36     CTL2 -0.1800  17
      H6X     HAL2  0.0900  17
      H6Y     HAL2  0.0900  17
      C37     CTL2 -0.1800  18
      H7X     HAL2  0.0900  18
      H7Y     HAL2  0.0900  18
      C38     CTL2 -0.1800  19
      H8X     HAL2  0.0900  19
      H8Y     HAL2  0.0900  19
      C39     CTL2 -0.1800  20
      H9X     HAL2  0.0900  20
      H9Y     HAL2  0.0900  20
     C310     CTL2 -0.1800  21
     H10X     HAL2  0.0900  21
     H10Y     HAL2  0.0900  21
     C311     CTL2 -0.1800  22
     H11X     HAL2  0.0900  22
     H11Y     HAL2  0.0900  22
     C312     CTL3 -0.2700  23
     H12X     HAL3  0.0900  23
     H12Y     HAL3  0.0900  23
     H12Z     HAL3  0.0900  23
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  H12T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  H12Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DLPC ]
; 2,3 dilauroyl-D-glycero-1-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL3 -0.2700  14
     H12R     HAL3  0.0900  14
     H12S     HAL3  0.0900  14
     H12T     HAL3  0.0900  14
      C33     CTL2 -0.1800  15
      H3X     HAL2  0.0900  15
      H3Y     HAL2  0.0900  15
      C34     CTL2 -0.1800  16
      H4X     HAL2  0.0900  16
      H4Y     HAL2  0.0900  16
      C35     CTL2 -0.1800  17
      H5X     HAL2  0.0900  17
      H5Y     HAL2  0.0900  17
      C36     CTL2 -0.1800  18
      H6X     HAL2  0.0900  18
      H6Y     HAL2  0.0900  18
      C37     CTL2 -0.1800  19
      H7X     HAL2  0.0900  19
      H7Y     HAL2  0.0900  19
      C38     CTL2 -0.1800  20
      H8X     HAL2  0.0900  20
      H8Y     HAL2  0.0900  20
      C39     CTL2 -0.1800  21
      H9X     HAL2  0.0900  21
      H9Y     HAL2  0.0900  21
     C310     CTL2 -0.1800  22
     H10X     HAL2  0.0900  22
     H10Y     HAL2  0.0900  22
     C311     CTL2 -0.1800  23
     H11X     HAL2  0.0900  23
     H11Y     HAL2  0.0900  23
     C312     CTL3 -0.2700  24
     H12X     HAL3  0.0900  24
     H12Y     HAL3  0.0900  24
     H12Z     HAL3  0.0900  24
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  H12T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  H12Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DLPE ]
; 2,3 dilauroyl-D-glycero-1-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL3 -0.2700  14
     H12R     HAL3  0.0900  14
     H12S     HAL3  0.0900  14
     H12T     HAL3  0.0900  14
      C33     CTL2 -0.1800  15
      H3X     HAL2  0.0900  15
      H3Y     HAL2  0.0900  15
      C34     CTL2 -0.1800  16
      H4X     HAL2  0.0900  16
      H4Y     HAL2  0.0900  16
      C35     CTL2 -0.1800  17
      H5X     HAL2  0.0900  17
      H5Y     HAL2  0.0900  17
      C36     CTL2 -0.1800  18
      H6X     HAL2  0.0900  18
      H6Y     HAL2  0.0900  18
      C37     CTL2 -0.1800  19
      H7X     HAL2  0.0900  19
      H7Y     HAL2  0.0900  19
      C38     CTL2 -0.1800  20
      H8X     HAL2  0.0900  20
      H8Y     HAL2  0.0900  20
      C39     CTL2 -0.1800  21
      H9X     HAL2  0.0900  21
      H9Y     HAL2  0.0900  21
     C310     CTL2 -0.1800  22
     H10X     HAL2  0.0900  22
     H10Y     HAL2  0.0900  22
     C311     CTL2 -0.1800  23
     H11X     HAL2  0.0900  23
     H11Y     HAL2  0.0900  23
     C312     CTL3 -0.2700  24
     H12X     HAL3  0.0900  24
     H12Y     HAL3  0.0900  24
     H12Z     HAL3  0.0900  24
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  H12T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  H12Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DLPG ]
; 2,3 dilauroyl-D-glycero-1-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL3 -0.2700  15
     H12R     HAL3  0.0900  15
     H12S     HAL3  0.0900  15
     H12T     HAL3  0.0900  15
      C33     CTL2 -0.1800  16
      H3X     HAL2  0.0900  16
      H3Y     HAL2  0.0900  16
      C34     CTL2 -0.1800  17
      H4X     HAL2  0.0900  17
      H4Y     HAL2  0.0900  17
      C35     CTL2 -0.1800  18
      H5X     HAL2  0.0900  18
      H5Y     HAL2  0.0900  18
      C36     CTL2 -0.1800  19
      H6X     HAL2  0.0900  19
      H6Y     HAL2  0.0900  19
      C37     CTL2 -0.1800  20
      H7X     HAL2  0.0900  20
      H7Y     HAL2  0.0900  20
      C38     CTL2 -0.1800  21
      H8X     HAL2  0.0900  21
      H8Y     HAL2  0.0900  21
      C39     CTL2 -0.1800  22
      H9X     HAL2  0.0900  22
      H9Y     HAL2  0.0900  22
     C310     CTL2 -0.1800  23
     H10X     HAL2  0.0900  23
     H10Y     HAL2  0.0900  23
     C311     CTL2 -0.1800  24
     H11X     HAL2  0.0900  24
     H11Y     HAL2  0.0900  24
     C312     CTL3 -0.2700  25
     H12X     HAL3  0.0900  25
     H12Y     HAL3  0.0900  25
     H12Z     HAL3  0.0900  25
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  H12T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  H12Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DLPS ]
; 2,3 dilauroyl-D-glycero-1-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL3 -0.2700  15
     H12R     HAL3  0.0900  15
     H12S     HAL3  0.0900  15
     H12T     HAL3  0.0900  15
      C33     CTL2 -0.1800  16
      H3X     HAL2  0.0900  16
      H3Y     HAL2  0.0900  16
      C34     CTL2 -0.1800  17
      H4X     HAL2  0.0900  17
      H4Y     HAL2  0.0900  17
      C35     CTL2 -0.1800  18
      H5X     HAL2  0.0900  18
      H5Y     HAL2  0.0900  18
      C36     CTL2 -0.1800  19
      H6X     HAL2  0.0900  19
      H6Y     HAL2  0.0900  19
      C37     CTL2 -0.1800  20
      H7X     HAL2  0.0900  20
      H7Y     HAL2  0.0900  20
      C38     CTL2 -0.1800  21
      H8X     HAL2  0.0900  21
      H8Y     HAL2  0.0900  21
      C39     CTL2 -0.1800  22
      H9X     HAL2  0.0900  22
      H9Y     HAL2  0.0900  22
     C310     CTL2 -0.1800  23
     H10X     HAL2  0.0900  23
     H10Y     HAL2  0.0900  23
     C311     CTL2 -0.1800  24
     H11X     HAL2  0.0900  24
     H11Y     HAL2  0.0900  24
     C312     CTL3 -0.2700  25
     H12X     HAL3  0.0900  25
     H12Y     HAL3  0.0900  25
     H12Z     HAL3  0.0900  25
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  H12T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  H12Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ DMPA ]
; 2,3 dimyristoyl-D-glycero-1-Phosphatidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
     C210     CTL2 -0.1800  11
     H10R     HAL2  0.0900  11
     H10S     HAL2  0.0900  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL3 -0.2700  15
     H14R     HAL3  0.0900  15
     H14S     HAL3  0.0900  15
     H14T     HAL3  0.0900  15
      C33     CTL2 -0.1800  16
      H3X     HAL2  0.0900  16
      H3Y     HAL2  0.0900  16
      C34     CTL2 -0.1800  17
      H4X     HAL2  0.0900  17
      H4Y     HAL2  0.0900  17
      C35     CTL2 -0.1800  18
      H5X     HAL2  0.0900  18
      H5Y     HAL2  0.0900  18
      C36     CTL2 -0.1800  19
      H6X     HAL2  0.0900  19
      H6Y     HAL2  0.0900  19
      C37     CTL2 -0.1800  20
      H7X     HAL2  0.0900  20
      H7Y     HAL2  0.0900  20
      C38     CTL2 -0.1800  21
      H8X     HAL2  0.0900  21
      H8Y     HAL2  0.0900  21
      C39     CTL2 -0.1800  22
      H9X     HAL2  0.0900  22
      H9Y     HAL2  0.0900  22
     C310     CTL2 -0.1800  23
     H10X     HAL2  0.0900  23
     H10Y     HAL2  0.0900  23
     C311     CTL2 -0.1800  24
     H11X     HAL2  0.0900  24
     H11Y     HAL2  0.0900  24
     C312     CTL2 -0.1800  25
     H12X     HAL2  0.0900  25
     H12Y     HAL2  0.0900  25
     C313     CTL2 -0.1800  26
     H13X     HAL2  0.0900  26
     H13Y     HAL2  0.0900  26
     C314     CTL3 -0.2700  27
     H14X     HAL3  0.0900  27
     H14Y     HAL3  0.0900  27
     H14Z     HAL3  0.0900  27
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPC ]
; 2,3 dimyristoyl-D-glycero-1-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL3 -0.2700  16
     H14R     HAL3  0.0900  16
     H14S     HAL3  0.0900  16
     H14T     HAL3  0.0900  16
      C33     CTL2 -0.1800  17
      H3X     HAL2  0.0900  17
      H3Y     HAL2  0.0900  17
      C34     CTL2 -0.1800  18
      H4X     HAL2  0.0900  18
      H4Y     HAL2  0.0900  18
      C35     CTL2 -0.1800  19
      H5X     HAL2  0.0900  19
      H5Y     HAL2  0.0900  19
      C36     CTL2 -0.1800  20
      H6X     HAL2  0.0900  20
      H6Y     HAL2  0.0900  20
      C37     CTL2 -0.1800  21
      H7X     HAL2  0.0900  21
      H7Y     HAL2  0.0900  21
      C38     CTL2 -0.1800  22
      H8X     HAL2  0.0900  22
      H8Y     HAL2  0.0900  22
      C39     CTL2 -0.1800  23
      H9X     HAL2  0.0900  23
      H9Y     HAL2  0.0900  23
     C310     CTL2 -0.1800  24
     H10X     HAL2  0.0900  24
     H10Y     HAL2  0.0900  24
     C311     CTL2 -0.1800  25
     H11X     HAL2  0.0900  25
     H11Y     HAL2  0.0900  25
     C312     CTL2 -0.1800  26
     H12X     HAL2  0.0900  26
     H12Y     HAL2  0.0900  26
     C313     CTL2 -0.1800  27
     H13X     HAL2  0.0900  27
     H13Y     HAL2  0.0900  27
     C314     CTL3 -0.2700  28
     H14X     HAL3  0.0900  28
     H14Y     HAL3  0.0900  28
     H14Z     HAL3  0.0900  28
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPE ]
; 2,3 dimyristoyl-D-glycero-1-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL3 -0.2700  16
     H14R     HAL3  0.0900  16
     H14S     HAL3  0.0900  16
     H14T     HAL3  0.0900  16
      C33     CTL2 -0.1800  17
      H3X     HAL2  0.0900  17
      H3Y     HAL2  0.0900  17
      C34     CTL2 -0.1800  18
      H4X     HAL2  0.0900  18
      H4Y     HAL2  0.0900  18
      C35     CTL2 -0.1800  19
      H5X     HAL2  0.0900  19
      H5Y     HAL2  0.0900  19
      C36     CTL2 -0.1800  20
      H6X     HAL2  0.0900  20
      H6Y     HAL2  0.0900  20
      C37     CTL2 -0.1800  21
      H7X     HAL2  0.0900  21
      H7Y     HAL2  0.0900  21
      C38     CTL2 -0.1800  22
      H8X     HAL2  0.0900  22
      H8Y     HAL2  0.0900  22
      C39     CTL2 -0.1800  23
      H9X     HAL2  0.0900  23
      H9Y     HAL2  0.0900  23
     C310     CTL2 -0.1800  24
     H10X     HAL2  0.0900  24
     H10Y     HAL2  0.0900  24
     C311     CTL2 -0.1800  25
     H11X     HAL2  0.0900  25
     H11Y     HAL2  0.0900  25
     C312     CTL2 -0.1800  26
     H12X     HAL2  0.0900  26
     H12Y     HAL2  0.0900  26
     C313     CTL2 -0.1800  27
     H13X     HAL2  0.0900  27
     H13Y     HAL2  0.0900  27
     C314     CTL3 -0.2700  28
     H14X     HAL3  0.0900  28
     H14Y     HAL3  0.0900  28
     H14Z     HAL3  0.0900  28
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPG ]
; 2,3 dimyristoyl-D-glycero-1-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL3 -0.2700  17
     H14R     HAL3  0.0900  17
     H14S     HAL3  0.0900  17
     H14T     HAL3  0.0900  17
      C33     CTL2 -0.1800  18
      H3X     HAL2  0.0900  18
      H3Y     HAL2  0.0900  18
      C34     CTL2 -0.1800  19
      H4X     HAL2  0.0900  19
      H4Y     HAL2  0.0900  19
      C35     CTL2 -0.1800  20
      H5X     HAL2  0.0900  20
      H5Y     HAL2  0.0900  20
      C36     CTL2 -0.1800  21
      H6X     HAL2  0.0900  21
      H6Y     HAL2  0.0900  21
      C37     CTL2 -0.1800  22
      H7X     HAL2  0.0900  22
      H7Y     HAL2  0.0900  22
      C38     CTL2 -0.1800  23
      H8X     HAL2  0.0900  23
      H8Y     HAL2  0.0900  23
      C39     CTL2 -0.1800  24
      H9X     HAL2  0.0900  24
      H9Y     HAL2  0.0900  24
     C310     CTL2 -0.1800  25
     H10X     HAL2  0.0900  25
     H10Y     HAL2  0.0900  25
     C311     CTL2 -0.1800  26
     H11X     HAL2  0.0900  26
     H11Y     HAL2  0.0900  26
     C312     CTL2 -0.1800  27
     H12X     HAL2  0.0900  27
     H12Y     HAL2  0.0900  27
     C313     CTL2 -0.1800  28
     H13X     HAL2  0.0900  28
     H13Y     HAL2  0.0900  28
     C314     CTL3 -0.2700  29
     H14X     HAL3  0.0900  29
     H14Y     HAL3  0.0900  29
     H14Z     HAL3  0.0900  29
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DMPS ]
; 2,3 dimyristoyl-D-glycero-1-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL3 -0.2700  17
     H14R     HAL3  0.0900  17
     H14S     HAL3  0.0900  17
     H14T     HAL3  0.0900  17
      C33     CTL2 -0.1800  18
      H3X     HAL2  0.0900  18
      H3Y     HAL2  0.0900  18
      C34     CTL2 -0.1800  19
      H4X     HAL2  0.0900  19
      H4Y     HAL2  0.0900  19
      C35     CTL2 -0.1800  20
      H5X     HAL2  0.0900  20
      H5Y     HAL2  0.0900  20
      C36     CTL2 -0.1800  21
      H6X     HAL2  0.0900  21
      H6Y     HAL2  0.0900  21
      C37     CTL2 -0.1800  22
      H7X     HAL2  0.0900  22
      H7Y     HAL2  0.0900  22
      C38     CTL2 -0.1800  23
      H8X     HAL2  0.0900  23
      H8Y     HAL2  0.0900  23
      C39     CTL2 -0.1800  24
      H9X     HAL2  0.0900  24
      H9Y     HAL2  0.0900  24
     C310     CTL2 -0.1800  25
     H10X     HAL2  0.0900  25
     H10Y     HAL2  0.0900  25
     C311     CTL2 -0.1800  26
     H11X     HAL2  0.0900  26
     H11Y     HAL2  0.0900  26
     C312     CTL2 -0.1800  27
     H12X     HAL2  0.0900  27
     H12Y     HAL2  0.0900  27
     C313     CTL2 -0.1800  28
     H13X     HAL2  0.0900  28
     H13Y     HAL2  0.0900  28
     C314     CTL3 -0.2700  29
     H14X     HAL3  0.0900  29
     H14Y     HAL3  0.0900  29
     H14Z     HAL3  0.0900  29
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  H14T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  H14Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ DOPA ]
; 2,3-dioleoyl-D-glycero-1-phosphatidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H9R     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H10R     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CEL1 -0.1500  26
      H9X     HEL1  0.1500  26
     C310     CEL1 -0.1500  27
     H10X     HEL1  0.1500  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL2 -0.1800  33
     H16X     HAL2  0.0900  33
     H16Y     HAL2  0.0900  33
     C317     CTL2 -0.1800  34
     H17X     HAL2  0.0900  34
     H17Y     HAL2  0.0900  34
     C318     CTL3 -0.2700  35
     H18X     HAL3  0.0900  35
     H18Y     HAL3  0.0900  35
     H18Z     HAL3  0.0900  35
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DOPC ]
; 2,3-dioleoyl-D-glycero-1-phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DOPE ]
; 2,3-dioleoyl-D-glycero-1-phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CEL1 -0.1500  27
      H9X     HEL1  0.1500  27
     C310     CEL1 -0.1500  28
     H10X     HEL1  0.1500  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DOPG ]
; 2,3-dioleoyl-D-glycero-1-phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CEL1 -0.1500  28
      H9X     HEL1  0.1500  28
     C310     CEL1 -0.1500  29
     H10X     HEL1  0.1500  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL3 -0.2700  37
     H18X     HAL3  0.0900  37
     H18Y     HAL3  0.0900  37
     H18Z     HAL3  0.0900  37
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DOPS ]
; 2,3-dioleoyl-D-glycero-1-phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H9R     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H10R     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CEL1 -0.1500  28
      H9X     HEL1  0.1500  28
     C310     CEL1 -0.1500  29
     H10X     HEL1  0.1500  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL3 -0.2700  37
     H18X     HAL3  0.0900  37
     H18Y     HAL3  0.0900  37
     H18Z     HAL3  0.0900  37
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39  C310
     C310  H10X
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ DPPA ]
; 2,3 dipalmitoyl--D-glycero-1-Phosphatidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
     C210     CTL2 -0.1800  11
     H10R     HAL2  0.0900  11
     H10S     HAL2  0.0900  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL3 -0.2700  17
     H16R     HAL3  0.0900  17
     H16S     HAL3  0.0900  17
     H16T     HAL3  0.0900  17
      C33     CTL2 -0.1800  18
      H3X     HAL2  0.0900  18
      H3Y     HAL2  0.0900  18
      C34     CTL2 -0.1800  19
      H4X     HAL2  0.0900  19
      H4Y     HAL2  0.0900  19
      C35     CTL2 -0.1800  20
      H5X     HAL2  0.0900  20
      H5Y     HAL2  0.0900  20
      C36     CTL2 -0.1800  21
      H6X     HAL2  0.0900  21
      H6Y     HAL2  0.0900  21
      C37     CTL2 -0.1800  22
      H7X     HAL2  0.0900  22
      H7Y     HAL2  0.0900  22
      C38     CTL2 -0.1800  23
      H8X     HAL2  0.0900  23
      H8Y     HAL2  0.0900  23
      C39     CTL2 -0.1800  24
      H9X     HAL2  0.0900  24
      H9Y     HAL2  0.0900  24
     C310     CTL2 -0.1800  25
     H10X     HAL2  0.0900  25
     H10Y     HAL2  0.0900  25
     C311     CTL2 -0.1800  26
     H11X     HAL2  0.0900  26
     H11Y     HAL2  0.0900  26
     C312     CTL2 -0.1800  27
     H12X     HAL2  0.0900  27
     H12Y     HAL2  0.0900  27
     C313     CTL2 -0.1800  28
     H13X     HAL2  0.0900  28
     H13Y     HAL2  0.0900  28
     C314     CTL2 -0.1800  29
     H14X     HAL2  0.0900  29
     H14Y     HAL2  0.0900  29
     C315     CTL2 -0.1800  30
     H15X     HAL2  0.0900  30
     H15Y     HAL2  0.0900  30
     C316     CTL3 -0.2700  31
     H16X     HAL3  0.0900  31
     H16Y     HAL3  0.0900  31
     H16Z     HAL3  0.0900  31
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DPPC ]
; 2,3 dipalmitoyl-D-glycero-1-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CTL2 -0.1800  25
      H9X     HAL2  0.0900  25
      H9Y     HAL2  0.0900  25
     C310     CTL2 -0.1800  26
     H10X     HAL2  0.0900  26
     H10Y     HAL2  0.0900  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DPPE ]
; 2,3 dipalmitoyl-D-glycero-1-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL3 -0.2700  18
     H16R     HAL3  0.0900  18
     H16S     HAL3  0.0900  18
     H16T     HAL3  0.0900  18
      C33     CTL2 -0.1800  19
      H3X     HAL2  0.0900  19
      H3Y     HAL2  0.0900  19
      C34     CTL2 -0.1800  20
      H4X     HAL2  0.0900  20
      H4Y     HAL2  0.0900  20
      C35     CTL2 -0.1800  21
      H5X     HAL2  0.0900  21
      H5Y     HAL2  0.0900  21
      C36     CTL2 -0.1800  22
      H6X     HAL2  0.0900  22
      H6Y     HAL2  0.0900  22
      C37     CTL2 -0.1800  23
      H7X     HAL2  0.0900  23
      H7Y     HAL2  0.0900  23
      C38     CTL2 -0.1800  24
      H8X     HAL2  0.0900  24
      H8Y     HAL2  0.0900  24
      C39     CTL2 -0.1800  25
      H9X     HAL2  0.0900  25
      H9Y     HAL2  0.0900  25
     C310     CTL2 -0.1800  26
     H10X     HAL2  0.0900  26
     H10Y     HAL2  0.0900  26
     C311     CTL2 -0.1800  27
     H11X     HAL2  0.0900  27
     H11Y     HAL2  0.0900  27
     C312     CTL2 -0.1800  28
     H12X     HAL2  0.0900  28
     H12Y     HAL2  0.0900  28
     C313     CTL2 -0.1800  29
     H13X     HAL2  0.0900  29
     H13Y     HAL2  0.0900  29
     C314     CTL2 -0.1800  30
     H14X     HAL2  0.0900  30
     H14Y     HAL2  0.0900  30
     C315     CTL2 -0.1800  31
     H15X     HAL2  0.0900  31
     H15Y     HAL2  0.0900  31
     C316     CTL3 -0.2700  32
     H16X     HAL3  0.0900  32
     H16Y     HAL3  0.0900  32
     H16Z     HAL3  0.0900  32
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DPPG ]
; 2,3 dipalmitoyl-D-glycero-1-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL3 -0.2700  19
     H16R     HAL3  0.0900  19
     H16S     HAL3  0.0900  19
     H16T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DPPS ]
; 2,3 dipalmitoyl-D-glycero-1-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL3 -0.2700  19
     H16R     HAL3  0.0900  19
     H16S     HAL3  0.0900  19
     H16T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  H16T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ DSPA ]
; 2,3-distearoyl--D-glycero-1-Phosphatidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CTL2 -0.1800  10
      H9R     HAL2  0.0900  10
      H9S     HAL2  0.0900  10
     C210     CTL2 -0.1800  11
     H10R     HAL2  0.0900  11
     H10S     HAL2  0.0900  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL2 -0.1800  33
     H16X     HAL2  0.0900  33
     H16Y     HAL2  0.0900  33
     C317     CTL2 -0.1800  34
     H17X     HAL2  0.0900  34
     H17Y     HAL2  0.0900  34
     C318     CTL3 -0.2700  35
     H18X     HAL3  0.0900  35
     H18Y     HAL3  0.0900  35
     H18Z     HAL3  0.0900  35
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DSPC ]
; 2,3 distearoyl-D-glycero-1-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DSPE ]
; 2,3-distearoyl-D-glycero-1-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DSPG ]
; 2,3-distearoyl-D-glycero-1-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL3 -0.2700  37
     H18X     HAL3  0.0900  37
     H18Y     HAL3  0.0900  37
     H18Z     HAL3  0.0900  37
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ DSPS ]
; 2,3-distearoyl-D-glycero-1-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CTL2 -0.1800  12
      H9R     HAL2  0.0900  12
      H9S     HAL2  0.0900  12
     C210     CTL2 -0.1800  13
     H10R     HAL2  0.0900  13
     H10S     HAL2  0.0900  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL2 -0.1800  35
     H16X     HAL2  0.0900  35
     H16Y     HAL2  0.0900  35
     C317     CTL2 -0.1800  36
     H17X     HAL2  0.0900  36
     H17Y     HAL2  0.0900  36
     C318     CTL3 -0.2700  37
     H18X     HAL3  0.0900  37
     H18Y     HAL3  0.0900  37
     H18Z     HAL3  0.0900  37
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ LPPC ]
; deoxylysophosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL2 -0.1800   3
       HS     HAL2  0.0900   3
       HR     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C33     CTL2 -0.1800   5
      H3X     HAL2  0.0900   5
      H3Y     HAL2  0.0900   5
      C34     CTL2 -0.1800   6
      H4X     HAL2  0.0900   6
      H4Y     HAL2  0.0900   6
      C35     CTL2 -0.1800   7
      H5X     HAL2  0.0900   7
      H5Y     HAL2  0.0900   7
      C36     CTL2 -0.1800   8
      H6X     HAL2  0.0900   8
      H6Y     HAL2  0.0900   8
      C37     CTL2 -0.1800   9
      H7X     HAL2  0.0900   9
      H7Y     HAL2  0.0900   9
      C38     CTL2 -0.1800  10
      H8X     HAL2  0.0900  10
      H8Y     HAL2  0.0900  10
      C39     CTL2 -0.1800  11
      H9X     HAL2  0.0900  11
      H9Y     HAL2  0.0900  11
     C310     CTL2 -0.1800  12
     H10X     HAL2  0.0900  12
     H10Y     HAL2  0.0900  12
     C311     CTL2 -0.1800  13
     H11X     HAL2  0.0900  13
     H11Y     HAL2  0.0900  13
     C312     CTL3 -0.2700  14
     H12X     HAL3  0.0900  14
     H12Y     HAL3  0.0900  14
     H12Z     HAL3  0.0900  14
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    HR
       C2    C3
       C3    HX
       C3    HY
       C3   O31
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  H12Z
  [ impropers ]
      C31   O31   C32   O32

[ POPA ]
; 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidic acid
  [ atoms ]
        P       PL  1.5000   1
      O13      O2L -0.8200   1
      O14      O2L -0.8200   1
      O12      OHL -0.6800   1
      H12      HOL  0.3400   1
      O11     OSLP -0.6200   1
       C1     CTL2 -0.0800   1
       HA     HAL2  0.0900   1
       HB     HAL2  0.0900   1
       C2     CTL1  0.1700   2
       HS     HAL1  0.0900   2
      O21      OSL -0.4900   2
      C21       CL  0.9000   2
      O22      OBL -0.6300   2
      C22     CTL2 -0.2200   2
      H2R     HAL2  0.0900   2
      H2S     HAL2  0.0900   2
       C3     CTL2  0.0800   3
       HX     HAL2  0.0900   3
       HY     HAL2  0.0900   3
      O31      OSL -0.4900   3
      C31       CL  0.9000   3
      O32      OBL -0.6300   3
      C32     CTL2 -0.2200   3
      H2X     HAL2  0.0900   3
      H2Y     HAL2  0.0900   3
      C23     CTL2 -0.1800   4
      H3R     HAL2  0.0900   4
      H3S     HAL2  0.0900   4
      C24     CTL2 -0.1800   5
      H4R     HAL2  0.0900   5
      H4S     HAL2  0.0900   5
      C25     CTL2 -0.1800   6
      H5R     HAL2  0.0900   6
      H5S     HAL2  0.0900   6
      C26     CTL2 -0.1800   7
      H6R     HAL2  0.0900   7
      H6S     HAL2  0.0900   7
      C27     CTL2 -0.1800   8
      H7R     HAL2  0.0900   8
      H7S     HAL2  0.0900   8
      C28     CTL2 -0.1800   9
      H8R     HAL2  0.0900   9
      H8S     HAL2  0.0900   9
      C29     CEL1 -0.1500  10
      H91     HEL1  0.1500  10
     C210     CEL1 -0.1500  11
     H101     HEL1  0.1500  11
     C211     CTL2 -0.1800  12
     H11R     HAL2  0.0900  12
     H11S     HAL2  0.0900  12
     C212     CTL2 -0.1800  13
     H12R     HAL2  0.0900  13
     H12S     HAL2  0.0900  13
     C213     CTL2 -0.1800  14
     H13R     HAL2  0.0900  14
     H13S     HAL2  0.0900  14
     C214     CTL2 -0.1800  15
     H14R     HAL2  0.0900  15
     H14S     HAL2  0.0900  15
     C215     CTL2 -0.1800  16
     H15R     HAL2  0.0900  16
     H15S     HAL2  0.0900  16
     C216     CTL2 -0.1800  17
     H16R     HAL2  0.0900  17
     H16S     HAL2  0.0900  17
     C217     CTL2 -0.1800  18
     H17R     HAL2  0.0900  18
     H17S     HAL2  0.0900  18
     C218     CTL3 -0.2700  19
     H18R     HAL3  0.0900  19
     H18S     HAL3  0.0900  19
     H18T     HAL3  0.0900  19
      C33     CTL2 -0.1800  20
      H3X     HAL2  0.0900  20
      H3Y     HAL2  0.0900  20
      C34     CTL2 -0.1800  21
      H4X     HAL2  0.0900  21
      H4Y     HAL2  0.0900  21
      C35     CTL2 -0.1800  22
      H5X     HAL2  0.0900  22
      H5Y     HAL2  0.0900  22
      C36     CTL2 -0.1800  23
      H6X     HAL2  0.0900  23
      H6Y     HAL2  0.0900  23
      C37     CTL2 -0.1800  24
      H7X     HAL2  0.0900  24
      H7Y     HAL2  0.0900  24
      C38     CTL2 -0.1800  25
      H8X     HAL2  0.0900  25
      H8Y     HAL2  0.0900  25
      C39     CTL2 -0.1800  26
      H9X     HAL2  0.0900  26
      H9Y     HAL2  0.0900  26
     C310     CTL2 -0.1800  27
     H10X     HAL2  0.0900  27
     H10Y     HAL2  0.0900  27
     C311     CTL2 -0.1800  28
     H11X     HAL2  0.0900  28
     H11Y     HAL2  0.0900  28
     C312     CTL2 -0.1800  29
     H12X     HAL2  0.0900  29
     H12Y     HAL2  0.0900  29
     C313     CTL2 -0.1800  30
     H13X     HAL2  0.0900  30
     H13Y     HAL2  0.0900  30
     C314     CTL2 -0.1800  31
     H14X     HAL2  0.0900  31
     H14Y     HAL2  0.0900  31
     C315     CTL2 -0.1800  32
     H15X     HAL2  0.0900  32
     H15Y     HAL2  0.0900  32
     C316     CTL3 -0.2700  33
     H16X     HAL3  0.0900  33
     H16Y     HAL3  0.0900  33
     H16Z     HAL3  0.0900  33
  [ bonds ]
      O12     P
        P   O11
        P   O13
        P   O14
      O12   H12
      O11    C1
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPC ]
; 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H91     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H101     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL3 -0.2700  34
     H16X     HAL3  0.0900  34
     H16Y     HAL3  0.0900  34
     H16Z     HAL3  0.0900  34
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPE ]
; 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylethanolamine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL2  0.1300   1
     H12A     HAL2  0.0900   1
     H12B     HAL2  0.0900   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O11     OSLP -0.5700   2
      O12     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H91     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H101     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL3 -0.2700  34
     H16X     HAL3  0.0900  34
     H16Y     HAL3  0.0900  34
     H16Z     HAL3  0.0900  34
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C1   O11
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPG ]
; 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylglycerol
  [ atoms ]
      C13     CTL2  0.0500   1
     H13A     HAL2  0.0900   1
     H13B     HAL2  0.0900   1
      OC3      OHL -0.6500   1
      HO3      HOL  0.4200   1
      C12     CTL1  0.1400   2
     H12A     HAL1  0.0900   2
      OC2      OHL -0.6500   2
      HO2      HOL  0.4200   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H91     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H101     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL3 -0.2700  35
     H16X     HAL3  0.0900  35
     H16Y     HAL3  0.0900  35
     H16Z     HAL3  0.0900  35
  [ bonds ]
      HO3   OC3
      OC3   C13
      C13  H13A
      C13  H13B
      C13   C12
      HO2   OC2
      OC2   C12
      C12  H12A
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ POPS ]
; 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylserine
  [ atoms ]
        N     NH3L -0.3000   1
      HN1      HCL  0.3300   1
      HN2      HCL  0.3300   1
      HN3      HCL  0.3300   1
      C12     CTL1  0.2100   1
     H12A      HBL  0.1000   1
      C13      CCL  0.3400   2
     O13A      OCL -0.6700   2
     O13B      OCL -0.6700   2
      C11     CTL2 -0.0800   3
     H11A     HAL2  0.0900   3
     H11B     HAL2  0.0900   3
        P       PL  1.5000   3
      O13      O2L -0.7800   3
      O14      O2L -0.7800   3
      O12     OSLP -0.5700   3
      O11     OSLP -0.5700   3
       C1     CTL2 -0.0800   3
       HA     HAL2  0.0900   3
       HB     HAL2  0.0900   3
       C2     CTL1  0.1700   4
       HS     HAL1  0.0900   4
      O21      OSL -0.4900   4
      C21       CL  0.9000   4
      O22      OBL -0.6300   4
      C22     CTL2 -0.2200   4
      H2R     HAL2  0.0900   4
      H2S     HAL2  0.0900   4
       C3     CTL2  0.0800   5
       HX     HAL2  0.0900   5
       HY     HAL2  0.0900   5
      O31      OSL -0.4900   5
      C31       CL  0.9000   5
      O32      OBL -0.6300   5
      C32     CTL2 -0.2200   5
      H2X     HAL2  0.0900   5
      H2Y     HAL2  0.0900   5
      C23     CTL2 -0.1800   6
      H3R     HAL2  0.0900   6
      H3S     HAL2  0.0900   6
      C24     CTL2 -0.1800   7
      H4R     HAL2  0.0900   7
      H4S     HAL2  0.0900   7
      C25     CTL2 -0.1800   8
      H5R     HAL2  0.0900   8
      H5S     HAL2  0.0900   8
      C26     CTL2 -0.1800   9
      H6R     HAL2  0.0900   9
      H6S     HAL2  0.0900   9
      C27     CTL2 -0.1800  10
      H7R     HAL2  0.0900  10
      H7S     HAL2  0.0900  10
      C28     CTL2 -0.1800  11
      H8R     HAL2  0.0900  11
      H8S     HAL2  0.0900  11
      C29     CEL1 -0.1500  12
      H91     HEL1  0.1500  12
     C210     CEL1 -0.1500  13
     H101     HEL1  0.1500  13
     C211     CTL2 -0.1800  14
     H11R     HAL2  0.0900  14
     H11S     HAL2  0.0900  14
     C212     CTL2 -0.1800  15
     H12R     HAL2  0.0900  15
     H12S     HAL2  0.0900  15
     C213     CTL2 -0.1800  16
     H13R     HAL2  0.0900  16
     H13S     HAL2  0.0900  16
     C214     CTL2 -0.1800  17
     H14R     HAL2  0.0900  17
     H14S     HAL2  0.0900  17
     C215     CTL2 -0.1800  18
     H15R     HAL2  0.0900  18
     H15S     HAL2  0.0900  18
     C216     CTL2 -0.1800  19
     H16R     HAL2  0.0900  19
     H16S     HAL2  0.0900  19
     C217     CTL2 -0.1800  20
     H17R     HAL2  0.0900  20
     H17S     HAL2  0.0900  20
     C218     CTL3 -0.2700  21
     H18R     HAL3  0.0900  21
     H18S     HAL3  0.0900  21
     H18T     HAL3  0.0900  21
      C33     CTL2 -0.1800  22
      H3X     HAL2  0.0900  22
      H3Y     HAL2  0.0900  22
      C34     CTL2 -0.1800  23
      H4X     HAL2  0.0900  23
      H4Y     HAL2  0.0900  23
      C35     CTL2 -0.1800  24
      H5X     HAL2  0.0900  24
      H5Y     HAL2  0.0900  24
      C36     CTL2 -0.1800  25
      H6X     HAL2  0.0900  25
      H6Y     HAL2  0.0900  25
      C37     CTL2 -0.1800  26
      H7X     HAL2  0.0900  26
      H7Y     HAL2  0.0900  26
      C38     CTL2 -0.1800  27
      H8X     HAL2  0.0900  27
      H8Y     HAL2  0.0900  27
      C39     CTL2 -0.1800  28
      H9X     HAL2  0.0900  28
      H9Y     HAL2  0.0900  28
     C310     CTL2 -0.1800  29
     H10X     HAL2  0.0900  29
     H10Y     HAL2  0.0900  29
     C311     CTL2 -0.1800  30
     H11X     HAL2  0.0900  30
     H11Y     HAL2  0.0900  30
     C312     CTL2 -0.1800  31
     H12X     HAL2  0.0900  31
     H12Y     HAL2  0.0900  31
     C313     CTL2 -0.1800  32
     H13X     HAL2  0.0900  32
     H13Y     HAL2  0.0900  32
     C314     CTL2 -0.1800  33
     H14X     HAL2  0.0900  33
     H14Y     HAL2  0.0900  33
     C315     CTL2 -0.1800  34
     H15X     HAL2  0.0900  34
     H15Y     HAL2  0.0900  34
     C316     CTL3 -0.2700  35
     H16X     HAL3  0.0900  35
     H16Y     HAL3  0.0900  35
     H16Z     HAL3  0.0900  35
  [ bonds ]
        N   HN1
        N   HN2
        N   HN3
        N   C12
     O13B   C13
      C13   C12
      C13  O13A
      C12  H12A
      C12   C11
       C1   O11
      C11  H11A
      C11  H11B
      C11   O12
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  H16Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
      C13   C12  O13B  O13A

[ SAPC ]
; 3-stearoyl-2-arachidonyl-D-glycero-1-phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CEL1 -0.1500   7
      H5R     HEL1  0.1500   7
      C26     CEL1 -0.1500   8
      H6R     HEL1  0.1500   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CEL1 -0.1500  10
      H8R     HEL1  0.1500  10
      C29     CEL1 -0.1500  11
      H9R     HEL1  0.1500  11
     C210     CTL2 -0.1800  12
     H10R     HAL2  0.0900  12
     H10S     HAL2  0.0900  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CEL1 -0.1500  14
     H12R     HEL1  0.1500  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CEL1 -0.1500  17
     H15R     HEL1  0.1500  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL2 -0.2700  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CTL2 -0.1800  21
     H19R     HAL2  0.0900  21
     H19S     HAL2  0.0900  21
     C220     CTL3 -0.1800  22
     H20R     HAL3  0.0900  22
     H20S     HAL3  0.0900  22
     H20T     HAL3  0.0900  22
      C33     CTL2 -0.1800  23
      H3X     HAL2  0.0900  23
      H3Y     HAL2  0.0900  23
      C34     CTL2 -0.1800  24
      H4X     HAL2  0.0900  24
      H4Y     HAL2  0.0900  24
      C35     CTL2 -0.1800  25
      H5X     HAL2  0.0900  25
      H5Y     HAL2  0.0900  25
      C36     CTL2 -0.1800  26
      H6X     HAL2  0.0900  26
      H6Y     HAL2  0.0900  26
      C37     CTL2 -0.1800  27
      H7X     HAL2  0.0900  27
      H7Y     HAL2  0.0900  27
      C38     CTL2 -0.1800  28
      H8X     HAL2  0.0900  28
      H8Y     HAL2  0.0900  28
      C39     CTL2 -0.1800  29
      H9X     HAL2  0.0900  29
      H9Y     HAL2  0.0900  29
     C310     CTL2 -0.1800  30
     H10X     HAL2  0.0900  30
     H10Y     HAL2  0.0900  30
     C311     CTL2 -0.1800  31
     H11X     HAL2  0.0900  31
     H11Y     HAL2  0.0900  31
     C312     CTL2 -0.1800  32
     H12X     HAL2  0.0900  32
     H12Y     HAL2  0.0900  32
     C313     CTL2 -0.1800  33
     H13X     HAL2  0.0900  33
     H13Y     HAL2  0.0900  33
     C314     CTL2 -0.1800  34
     H14X     HAL2  0.0900  34
     H14Y     HAL2  0.0900  34
     C315     CTL2 -0.1800  35
     H15X     HAL2  0.0900  35
     H15Y     HAL2  0.0900  35
     C316     CTL2 -0.1800  36
     H16X     HAL2  0.0900  36
     H16Y     HAL2  0.0900  36
     C317     CTL2 -0.1800  37
     H17X     HAL2  0.0900  37
     H17Y     HAL2  0.0900  37
     C318     CTL3 -0.2700  38
     H18X     HAL3  0.0900  38
     H18Y     HAL3  0.0900  38
     H18Z     HAL3  0.0900  38
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29  C210
     C210  H10R
     C210  H10S
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  H19S
     C219  C220
     C220  H20R
     C220  H20S
     C220  H20T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SDPC ]
; 3-stearoyl-2-docosahexaenoyl-D-glycero-1-phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CEL1 -0.1500   6
      H4R     HEL1  0.1500   6
      C25     CEL1 -0.1500   7
      H5R     HEL1  0.1500   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CEL1 -0.1500   9
      H7R     HEL1  0.1500   9
      C28     CEL1 -0.1500  10
      H8R     HEL1  0.1500  10
      C29     CTL2 -0.1800  11
      H9R     HAL2  0.0900  11
      H9S     HAL2  0.0900  11
     C210     CEL1 -0.1500  12
     H10R     HEL1  0.1500  12
     C211     CEL1 -0.1500  13
     H11R     HEL1  0.1500  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CEL1 -0.1500  15
     H13R     HEL1  0.1500  15
     C214     CEL1 -0.1500  16
     H14R     HEL1  0.1500  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CEL1 -0.1500  18
     H16R     HEL1  0.1500  18
     C217     CEL1 -0.1500  19
     H17R     HEL1  0.1500  19
     C218     CTL2 -0.1800  20
     H18R     HAL2  0.0900  20
     H18S     HAL2  0.0900  20
     C219     CEL1 -0.1500  21
     H19R     HEL1  0.1500  21
     C220     CEL1 -0.1500  22
     H20R     HEL1  0.1500  22
     C221     CTL2 -0.1800  23
     H21R     HAL2  0.0900  23
     H21S     HAL2  0.0900  23
     C222     CTL3 -0.2700  24
     H22R     HAL3  0.0900  24
     H22S     HAL3  0.0900  24
     H22T     HAL3  0.0900  24
      C33     CTL2 -0.1800  25
      H3X     HAL2  0.0900  25
      H3Y     HAL2  0.0900  25
      C34     CTL2 -0.1800  26
      H4X     HAL2  0.0900  26
      H4Y     HAL2  0.0900  26
      C35     CTL2 -0.1800  27
      H5X     HAL2  0.0900  27
      H5Y     HAL2  0.0900  27
      C36     CTL2 -0.1800  28
      H6X     HAL2  0.0900  28
      H6Y     HAL2  0.0900  28
      C37     CTL2 -0.1800  29
      H7X     HAL2  0.0900  29
      H7Y     HAL2  0.0900  29
      C38     CTL2 -0.1800  30
      H8X     HAL2  0.0900  30
      H8Y     HAL2  0.0900  30
      C39     CTL2 -0.1800  31
      H9X     HAL2  0.0900  31
      H9Y     HAL2  0.0900  31
     C310     CTL2 -0.1800  32
     H10X     HAL2  0.0900  32
     H10Y     HAL2  0.0900  32
     C311     CTL2 -0.1800  33
     H11X     HAL2  0.0900  33
     H11Y     HAL2  0.0900  33
     C312     CTL2 -0.1800  34
     H12X     HAL2  0.0900  34
     H12Y     HAL2  0.0900  34
     C313     CTL2 -0.1800  35
     H13X     HAL2  0.0900  35
     H13Y     HAL2  0.0900  35
     C314     CTL2 -0.1800  36
     H14X     HAL2  0.0900  36
     H14Y     HAL2  0.0900  36
     C315     CTL2 -0.1800  37
     H15X     HAL2  0.0900  37
     H15Y     HAL2  0.0900  37
     C316     CTL2 -0.1800  38
     H16X     HAL2  0.0900  38
     H16Y     HAL2  0.0900  38
     C317     CTL2 -0.1800  39
     H17X     HAL2  0.0900  39
     H17Y     HAL2  0.0900  39
     C318     CTL3 -0.2700  40
     H18X     HAL3  0.0900  40
     H18Y     HAL3  0.0900  40
     H18Z     HAL3  0.0900  40
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   C25
      C25   H5R
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   C28
      C28   H8R
      C28   C29
      C29   H9R
      C29   H9S
      C29  C210
     C210  H10R
     C210  C211
     C211  H11R
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  C214
     C214  H14R
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  C217
     C217  H17R
     C217  C218
     C218  H18R
     C218  H18S
     C218  C219
     C219  H19R
     C219  C220
     C220  H20R
     C220  C221
     C221  H21R
     C221  H21S
     C221  C222
     C222  H22R
     C222  H22S
     C222  H22T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32

[ SOPC ]
; 3-stearoyl-2-oleoyl-D-glycero-1-phosphatidylcholine
  [ atoms ]
        N      NTL -0.6000   1
      C12     CTL2 -0.1000   1
     H12A       HL  0.2500   1
     H12B       HL  0.2500   1
      C13     CTL5 -0.3500   1
     H13A       HL  0.2500   1
     H13B       HL  0.2500   1
     H13C       HL  0.2500   1
      C14     CTL5 -0.3500   1
     H14A       HL  0.2500   1
     H14B       HL  0.2500   1
     H14C       HL  0.2500   1
      C15     CTL5 -0.3500   1
     H15A       HL  0.2500   1
     H15B       HL  0.2500   1
     H15C       HL  0.2500   1
      C11     CTL2 -0.0800   2
     H11A     HAL2  0.0900   2
     H11B     HAL2  0.0900   2
        P       PL  1.5000   2
      O13      O2L -0.7800   2
      O14      O2L -0.7800   2
      O12     OSLP -0.5700   2
      O11     OSLP -0.5700   2
       C1     CTL2 -0.0800   2
       HA     HAL2  0.0900   2
       HB     HAL2  0.0900   2
       C2     CTL1  0.1700   3
       HS     HAL1  0.0900   3
      O21      OSL -0.4900   3
      C21       CL  0.9000   3
      O22      OBL -0.6300   3
      C22     CTL2 -0.2200   3
      H2R     HAL2  0.0900   3
      H2S     HAL2  0.0900   3
       C3     CTL2  0.0800   4
       HX     HAL2  0.0900   4
       HY     HAL2  0.0900   4
      O31      OSL -0.4900   4
      C31       CL  0.9000   4
      O32      OBL -0.6300   4
      C32     CTL2 -0.2200   4
      H2X     HAL2  0.0900   4
      H2Y     HAL2  0.0900   4
      C23     CTL2 -0.1800   5
      H3R     HAL2  0.0900   5
      H3S     HAL2  0.0900   5
      C24     CTL2 -0.1800   6
      H4R     HAL2  0.0900   6
      H4S     HAL2  0.0900   6
      C25     CTL2 -0.1800   7
      H5R     HAL2  0.0900   7
      H5S     HAL2  0.0900   7
      C26     CTL2 -0.1800   8
      H6R     HAL2  0.0900   8
      H6S     HAL2  0.0900   8
      C27     CTL2 -0.1800   9
      H7R     HAL2  0.0900   9
      H7S     HAL2  0.0900   9
      C28     CTL2 -0.1800  10
      H8R     HAL2  0.0900  10
      H8S     HAL2  0.0900  10
      C29     CEL1 -0.1500  11
      H91     HEL1  0.1500  11
     C210     CEL1 -0.1500  12
     H101     HEL1  0.1500  12
     C211     CTL2 -0.1800  13
     H11R     HAL2  0.0900  13
     H11S     HAL2  0.0900  13
     C212     CTL2 -0.1800  14
     H12R     HAL2  0.0900  14
     H12S     HAL2  0.0900  14
     C213     CTL2 -0.1800  15
     H13R     HAL2  0.0900  15
     H13S     HAL2  0.0900  15
     C214     CTL2 -0.1800  16
     H14R     HAL2  0.0900  16
     H14S     HAL2  0.0900  16
     C215     CTL2 -0.1800  17
     H15R     HAL2  0.0900  17
     H15S     HAL2  0.0900  17
     C216     CTL2 -0.1800  18
     H16R     HAL2  0.0900  18
     H16S     HAL2  0.0900  18
     C217     CTL2 -0.1800  19
     H17R     HAL2  0.0900  19
     H17S     HAL2  0.0900  19
     C218     CTL3 -0.2700  20
     H18R     HAL3  0.0900  20
     H18S     HAL3  0.0900  20
     H18T     HAL3  0.0900  20
      C33     CTL2 -0.1800  21
      H3X     HAL2  0.0900  21
      H3Y     HAL2  0.0900  21
      C34     CTL2 -0.1800  22
      H4X     HAL2  0.0900  22
      H4Y     HAL2  0.0900  22
      C35     CTL2 -0.1800  23
      H5X     HAL2  0.0900  23
      H5Y     HAL2  0.0900  23
      C36     CTL2 -0.1800  24
      H6X     HAL2  0.0900  24
      H6Y     HAL2  0.0900  24
      C37     CTL2 -0.1800  25
      H7X     HAL2  0.0900  25
      H7Y     HAL2  0.0900  25
      C38     CTL2 -0.1800  26
      H8X     HAL2  0.0900  26
      H8Y     HAL2  0.0900  26
      C39     CTL2 -0.1800  27
      H9X     HAL2  0.0900  27
      H9Y     HAL2  0.0900  27
     C310     CTL2 -0.1800  28
     H10X     HAL2  0.0900  28
     H10Y     HAL2  0.0900  28
     C311     CTL2 -0.1800  29
     H11X     HAL2  0.0900  29
     H11Y     HAL2  0.0900  29
     C312     CTL2 -0.1800  30
     H12X     HAL2  0.0900  30
     H12Y     HAL2  0.0900  30
     C313     CTL2 -0.1800  31
     H13X     HAL2  0.0900  31
     H13Y     HAL2  0.0900  31
     C314     CTL2 -0.1800  32
     H14X     HAL2  0.0900  32
     H14Y     HAL2  0.0900  32
     C315     CTL2 -0.1800  33
     H15X     HAL2  0.0900  33
     H15Y     HAL2  0.0900  33
     C316     CTL2 -0.1800  34
     H16X     HAL2  0.0900  34
     H16Y     HAL2  0.0900  34
     C317     CTL2 -0.1800  35
     H17X     HAL2  0.0900  35
     H17Y     HAL2  0.0900  35
     C318     CTL3 -0.2700  36
     H18X     HAL3  0.0900  36
     H18Y     HAL3  0.0900  36
     H18Z     HAL3  0.0900  36
  [ bonds ]
        N   C13
        N   C14
        N   C15
      C13  H13A
      C13  H13B
      C13  H13C
      C14  H14A
      C14  H14B
      C14  H14C
      C15  H15A
      C15  H15B
      C15  H15C
        N   C12
      C12  H12A
      C12  H12B
      C12   C11
      C11  H11A
      C11  H11B
      C11   O12
      O11    C1
      O12     P
        P   O11
        P   O13
        P   O14
       C1    HA
       C1    HB
       C1    C2
       C2    HS
       C2    C3
       C2   O21
       C3    HX
       C3    HY
       C3   O31
      O21   C21
      C21   C22
      C21   O22
      C22   H2R
      C22   H2S
      C22   C23
      C23   H3R
      C23   H3S
      C23   C24
      C24   H4R
      C24   H4S
      C24   C25
      C25   H5R
      C25   H5S
      C25   C26
      C26   H6R
      C26   H6S
      C26   C27
      C27   H7R
      C27   H7S
      C27   C28
      C28   H8R
      C28   H8S
      C28   C29
      C29   H91
      C29  C210
     C210  H101
     C210  C211
     C211  H11R
     C211  H11S
     C211  C212
     C212  H12R
     C212  H12S
     C212  C213
     C213  H13R
     C213  H13S
     C213  C214
     C214  H14R
     C214  H14S
     C214  C215
     C215  H15R
     C215  H15S
     C215  C216
     C216  H16R
     C216  H16S
     C216  C217
     C217  H17R
     C217  H17S
     C217  C218
     C218  H18R
     C218  H18S
     C218  H18T
      O31   C31
      C31   C32
      C31   O32
      C32   H2X
      C32   H2Y
      C32   C33
      C33   H3X
      C33   H3Y
      C33   C34
      C34   H4X
      C34   H4Y
      C34   C35
      C35   H5X
      C35   H5Y
      C35   C36
      C36   H6X
      C36   H6Y
      C36   C37
      C37   H7X
      C37   H7Y
      C37   C38
      C38   H8X
      C38   H8Y
      C38   C39
      C39   H9X
      C39   H9Y
      C39  C310
     C310  H10X
     C310  H10Y
     C310  C311
     C311  H11X
     C311  H11Y
     C311  C312
     C312  H12X
     C312  H12Y
     C312  C313
     C313  H13X
     C313  H13Y
     C313  C314
     C314  H14X
     C314  H14Y
     C314  C315
     C315  H15X
     C315  H15Y
     C315  C316
     C316  H16X
     C316  H16Y
     C316  C317
     C317  H17X
     C317  H17Y
     C317  C318
     C318  H18X
     C318  H18Y
     C318  H18Z
  [ impropers ]
      C21   O21   C22   O22
      C31   O31   C32   O32
; CHARMM-port for GROMACS
; created with charmm2gmx version 0.7.dev35+g8845a0f on 2022-11-10 13:38:52.901209
; Code: https://gitlab.com/awacha/charmm2gmx
; Documentation: https://awacha.gitlab.com/charmm2gmx
; Charmm2GMX written by András Wacha, based on the original port by 
; E. Prabhu Raman, Justin A. Lemkul, Robert Best and Alexander D. MacKerell, Jr.
; Residue topology information from the CHARMM force field

; Col 1: Type of bond 
; Col 2: Type of angles 
; Col 3: Type of proper dihedrals 
; Col 4: Type of improper dihedrals 
; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. 
; Col 6: Number of excluded neighbors for nonbonded interactions 
; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 
; Col 8: Remove propers over the same bond as an improper if it is 1 
; bonds  angles  dihedrals  impropers  all_dihedrals  nrexcl  HH14  RemoveDih 
    1       5        9          2            1           3      1       0

; residue topologies from file toppar_c36_jul22/metals/CHARMM_METAL/top_all22_prot_metals.inp

[ ALM ]
; Aluminium metal
  [ atoms ]
       AL       AL  0.0000   1

[ AUM ]
; Gold metal
  [ atoms ]
       AU       AU  0.0000   1

[ CUM ]
; Copper metal
  [ atoms ]
       CU       CU  0.0000   1

[ NIM ]
; Nickel metal
  [ atoms ]
       NI       NI  0.0000   1

[ PBM ]
; Lead metal
  [ atoms ]
       PB       PB  0.0000   1

[ PDM ]
; Palladium metal
  [ atoms ]
       PD       PD  0.0000   1

[ PTM ]
; Platinum metal
  [ atoms ]
       PT       PT  0.0000   1
; CHARMM-port for GROMACS
; created with charmm2gmx version 0.7.dev35+g8845a0f on 2022-11-10 13:38:53.120484
; Code: https://gitlab.com/awacha/charmm2gmx
; Documentation: https://awacha.gitlab.com/charmm2gmx
; Charmm2GMX written by András Wacha, based on the original port by 
; E. Prabhu Raman, Justin A. Lemkul, Robert Best and Alexander D. MacKerell, Jr.
; Residue topology information from the CHARMM force field

; Col 1: Type of bond 
; Col 2: Type of angles 
; Col 3: Type of proper dihedrals 
; Col 4: Type of improper dihedrals 
; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. 
; Col 6: Number of excluded neighbors for nonbonded interactions 
; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 
; Col 8: Remove propers over the same bond as an improper if it is 1 
; bonds  angles  dihedrals  impropers  all_dihedrals  nrexcl  HH14  RemoveDih 
    1       5        9          2            1           3      1       0

; residue topologies from file toppar_c36_jul22/silicates/toppar/top_silicates.inp

[ DUM ]
; DUMMY ATOM
  [ atoms ]
      DUM      DUM  0.0000   1

[ Q011 ]
; 
  [ atoms ]
      SI1     SIH3  0.8000   0
      SI2       SI  1.0800   0
      SI3       SI  1.0800   0
      SI4       SI  1.0800   0
       O5     OSIE -0.5300   0
       O6     OSIE -0.5300   0
       O7     OSIE -0.5300   0
       O8     OSIE -0.5300   0
       O9     OSIE -0.5300   0
      O10     OSIE -0.5300   0
      O11     OSIE -0.5300   0
      O12     OSIE -0.5300   0
      O13     OSIE -0.5300   0
      O14     OSIE -0.5300   0
      O15     OSIE -0.5300   0
      O16     OSIH -0.5400   0
      O17     OSIE -0.5300   0
      O18     OSIE -0.5300   0
      O19     OSIE -0.5300   0
      O20     OSIE -0.5300   0
     SI21       SI  1.0800   0
     SI22       SI  1.0800   0
     SI23       SI  1.0800   0
     SI24       SI  1.0800   0
     SI25     SIH3  0.8000   0
     SI26       SI  1.0800   0
     SI27       SI  1.0800   0
     SI28       SI  1.0800   0
      O29     OSIE -0.5300   0
      O30     OSIE -0.5300   0
      O31     OSIE -0.5300   0
      O32     OSIH -0.5400   0
      O33     OSIE -0.5300   0
      O34     OSIE -0.5300   0
      O35     OSIE -0.5300   0
      O36     OSIE -0.5300   0
      H37     HSIA -0.1500   0
      H38     HSIO  0.3200   0
      H39     HSIA -0.1500   0
      H40     HSIO  0.3200   0
  [ bonds ]
       O5   SI1
       O9   SI1
      H37   SI1
       O6   SI2
      O10   SI2
      O13   SI2
      O18   SI2
       O7   SI3
      O11   SI3
      O14   SI3
      O19   SI3
      O15   SI4
      O20   SI4
     SI21    O5
     SI24    O8
     SI26   O10
     SI27   O11
     SI28   O12
     SI25   O13
     SI26   O14
     SI27   O15
     SI28   O16
     SI21   O17
     SI23   O19
     SI24   O20
      O29  SI21
      O33  SI21
      O30  SI22
      O34  SI22
      O31  SI23
      O35  SI23
      O32  SI24
      O36  SI24
      H39  SI25
      O29  SI26
      O34  SI26
      O36  SI28
      H40   O32
      O16   H38

[ SiM1 ]
; 
  [ atoms ]
      SI2       SI  1.0000   1
      SI6       SI  0.8000   1
      SI7       SI  0.8000   1
       O5     OSIE -0.7000   1
       O4     OSIE -0.7000   1
       H1     HSIA -0.1500   1
       H3     HSIA -0.1500   1
       H8     HSIA -0.1500   1
       H9     HSIA -0.1500   1
      H10     HSIA -0.1500   1
      H11     HSIA -0.1500   1
      H12     HSIA -0.1500   1
      H13     HSIA -0.1500   1
  [ bonds ]
      SI2    H1
      SI2    H3
      SI2    O4
      SI2    O5
      SI6    O4
      SI6    H8
      SI6    H9
      SI6   H10
      SI7    O5
      SI7   H11
      SI7   H12
      SI7   H13

[ SiM2 ]
; 
  [ atoms ]
      SI2       SI  1.0800   1
       O1     OSIE -0.7000   1
       O3     OSIE -0.7000   1
       O4     OSIH -0.5100   1
      H14     HSIO  0.3200   1
       O5     OSIH -0.5100   1
      H15     HSIO  0.3200   1
      SI6     SIH3  0.8000   1
       H7     HSIA -0.1500   1
       H8     HSIA -0.1500   1
       H9     HSIA -0.1500   1
     SI10     SIH3  0.8000   1
      H11     HSIA -0.1500   1
      H12     HSIA -0.1500   1
      H13     HSIA -0.1500   1
  [ bonds ]
      SI2    O1
      SI2    O3
      SI2    O4
      SI2    O5
       O3   SI6
      SI6    H7
      SI6    H8
      SI6    H9
       O1  SI10
     SI10   H11
     SI10   H12
     SI10   H13
       O4   H14
       O5   H15

[ SiO4 ]
; 
  [ atoms ]
      SI2       SI  0.7600   1
       O1     OSIH -0.5100   1
       O3     OSIH -0.5100   1
       O4     OSIH -0.5100   1
       O5     OSIH -0.5100   1
       H6     HSIO  0.3200   1
       H7     HSIO  0.3200   1
       H8     HSIO  0.3200   1
       H9     HSIO  0.3200   1
  [ bonds ]
      SI2    O1
      SI2    O3
      SI2    O5
      SI2    O4
       O1    H6
       O3    H9
       O5    H8
       O4    H7
; CHARMM-port for GROMACS
; created with charmm2gmx version 0.7.dev35+g8845a0f on 2022-11-10 13:38:53.118298
; Code: https://gitlab.com/awacha/charmm2gmx
; Documentation: https://awacha.gitlab.com/charmm2gmx
; Charmm2GMX written by András Wacha, based on the original port by 
; E. Prabhu Raman, Justin A. Lemkul, Robert Best and Alexander D. MacKerell, Jr.
; Residue topology information from the CHARMM force field

; Col 1: Type of bond 
; Col 2: Type of angles 
; Col 3: Type of proper dihedrals 
; Col 4: Type of improper dihedrals 
; Col 5: Generate all dihedrals if 1, only heavy atoms of 0. 
; Col 6: Number of excluded neighbors for nonbonded interactions 
; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1 
; Col 8: Remove propers over the same bond as an improper if it is 1 
; bonds  angles  dihedrals  impropers  all_dihedrals  nrexcl  HH14  RemoveDih 
    1       5        9          2            1           3      1       0

; residue topologies from file toppar_c36_jul22/stream/misc/toppar_ions_won.str

[ AG1P ]
; Silver +1 ion
  [ atoms ]
     AG1P     AG1P  1.0000   1

[ AG2P ]
; Silver +2 ion
  [ atoms ]
     AG2P     AG2P  2.0000   1

[ AL3P ]
; Aluminum +3 ion
  [ atoms ]
     AL3P     AL3P  3.0000   1

[ AU1P ]
; Gold +1 ion
  [ atoms ]
     AU1P     AU1P  1.0000   1

[ AU3P ]
; Gold +3 ion
  [ atoms ]
     AU3P     AU3P  3.0000   1

[ BE2P ]
; Beryllium +2 ion
  [ atoms ]
     BE2P     BE2P  2.0000   1

[ BI3P ]
; Bismuth +3 ion
  [ atoms ]
     BI3P     BI3P  3.0000   1

[ CE3P ]
; Cerium +3 ion
  [ atoms ]
     CE3P     CE3P  3.0000   1

[ CO2P ]
; Cobalt +2 ion
  [ atoms ]
     CO2P     CO2P  2.0000   1

[ CO3P ]
; Cobalt +3 ion
  [ atoms ]
     CO3P     CO3P  3.0000   1

[ CR2P ]
; Chromium +2 ion
  [ atoms ]
     CR2P     CR2P  2.0000   1

[ CR3P ]
; Chromium +3 ion
  [ atoms ]
     CR3P     CR3P  3.0000   1

[ CU1P ]
; Copper +1 ion
  [ atoms ]
     CU1P     CU1P  1.0000   1

[ CU2P ]
; Copper +2 ion
  [ atoms ]
     CU2P     CU2P  2.0000   1

[ DY3P ]
; Dysprosium +3 ion
  [ atoms ]
     DY3P     DY3P  3.0000   1

[ ER3P ]
; Erbium +3 ion
  [ atoms ]
     ER3P     ER3P  3.0000   1

[ EU2P ]
; Europium +2 ion
  [ atoms ]
     EU2P     EU2P  2.0000   1

[ EU3P ]
; Europium +3 ion
  [ atoms ]
     EU3P     EU3P  3.0000   1

[ FE2P ]
; Iron +2 ion
  [ atoms ]
     FE2P     FE2P  2.0000   1

[ FE3P ]
; Iron +3 ion
  [ atoms ]
     FE3P     FE3P  3.0000   1

[ GA3P ]
; Gallium +3 ion
  [ atoms ]
     GA3P     GA3P  3.0000   1

[ GD3P ]
; Gadolinium +3 ion
  [ atoms ]
     GD3P     GD3P  3.0000   1

[ HG2P ]
; Mercury +2 ion
  [ atoms ]
     HG2P     HG2P  2.0000   1

[ HO3P ]
; Holmium +3 ion
  [ atoms ]
     HO3P     HO3P  3.0000   1

[ IN3P ]
; Indium +3 ion
  [ atoms ]
     IN3P     IN3P  3.0000   1

[ LA3P ]
; Lanthanum +3 ion
  [ atoms ]
     LA3P     LA3P  3.0000   1

[ LU3P ]
; Lutetium +3 ion
  [ atoms ]
     LU3P     LU3P  3.0000   1

[ MN2P ]
; Manganese +2 ion
  [ atoms ]
     MN2P     MN2P  2.0000   1

[ MN3P ]
; Manganese +3 ion
  [ atoms ]
     MN3P     MN3P  3.0000   1

[ ND3P ]
; Neodynium +3 ion
  [ atoms ]
     ND3P     ND3P  3.0000   1

[ NI2P ]
; Nickel +2 ion
  [ atoms ]
     NI2P     NI2P  2.0000   1

[ PB2P ]
; Lead +2 ion
  [ atoms ]
     PB2P     PB2P  2.0000   1

[ PD2P ]
; Palladium +2 ion
  [ atoms ]
     PD2P     PD2P  2.0000   1

[ PM3P ]
; Promethium +3 ion
  [ atoms ]
     PM3P     PM3P  3.0000   1

[ PR3P ]
; Praseodynium +3 ion
  [ atoms ]
     PR3P     PR3P  3.0000   1

[ PT2P ]
; Platinum +2 ion
  [ atoms ]
     PT2P     PT2P  2.0000   1

[ PU3P ]
; Plutonium +3 ion
  [ atoms ]
     PU3P     PU3P  3.0000   1

[ RA2P ]
; Radium +2 ion
  [ atoms ]
     RA2P     RA2P  2.0000   1

[ RH3P ]
; Rhodium +3 ion
  [ atoms ]
     RH3P     RH3P  3.0000   1

[ SC3P ]
; Scandium +3 ion
  [ atoms ]
     SC3P     SC3P  3.0000   1

[ SM2P ]
; Samarium +2 ion
  [ atoms ]
     SM2P     SM2P  2.0000   1

[ SM3P ]
; Samarium +3 ion
  [ atoms ]
     SM3P     SM3P  3.0000   1

[ SN2P ]
; Tin +2 ion
  [ atoms ]
     SN2P     SN2P  2.0000   1

[ SR2P ]
; Strontium +2 ion
  [ atoms ]
     SR2P     SR2P  2.0000   1

[ TB3P ]
; Terbium +3 ion
  [ atoms ]
     TB3P     TB3P  3.0000   1

[ TI1P ]
; Titanium +1 ion
  [ atoms ]
     TI1P     TI1P  1.0000   1

[ TI3P ]
; Titanium +3 ion
  [ atoms ]
     TI3P     TI3P  3.0000   1

[ TL3P ]
; Thallium +3 ion
  [ atoms ]
     TL3P     TL3P  3.0000   1

[ U3P ]
; Uranium +3 ion
  [ atoms ]
      U3P      U3P  3.0000   1

[ V2P ]
; Vanadium +2 ion
  [ atoms ]
      V2P      V2P  2.0000   1

[ V3P ]
; Vanadium +3 ion
  [ atoms ]
      V3P      V3P  3.0000   1

[ Y3P ]
; Yttrium +3 ion
  [ atoms ]
      Y3P      Y3P  3.0000   1

[ YB2P ]
; Ytterbium +2 ion
  [ atoms ]
     YB2P     YB2P  2.0000   1

[ YB3P ]
; Ytterbium +3 ion
  [ atoms ]
     YB3P     YB3P  3.0000   1

; residue topologies from file toppar_c36_jul22/toppar_water_ions.str

[ BAR ]
; Barium Ion
  [ atoms ]
      BAR      BAR  2.0000   1

[ CAL ]
; Calcium Ion
  [ atoms ]
      CAL      CAL  2.0000   1

[ CD2 ]
; Cadmium (II) cation
  [ atoms ]
       CD      CAD  2.0000   1

[ CES ]
; Cesium Ion
  [ atoms ]
      CES      CES  1.0000   1

[ CL ]
; Chloride Ion
  [ atoms ]
       CL      CLA -1.0000   1

[ CLA ]
; Chloride Ion
  [ atoms ]
      CLA      CLA -1.0000   1

[ CS ]
; Cesium Ion
  [ atoms ]
      CES      CES  1.0000   1

[ H2O2 ]
; hydrogen peroxide
  [ atoms ]
      HP1     HPER  0.4100   1
      OP1     OPER -0.4100   1
      OP2     OPER -0.4100   1
      HP2     HPER  0.4100   1
  [ bonds ]
      HP1   OP1
      OP1   OP2
      OP2   HP2

[ HOH ]
; tip3p water model
  [ atoms ]
       OW       OT -0.8340   1
      HW1       HT  0.4170   1
      HW2       HT  0.4170   1
  [ bonds ]
       OW   HW1
       OW   HW2
      HW1   HW2
  [ angles ]
      HW1    OW   HW2

[ K ]
; Potassium Ion
  [ atoms ]
        K      POT  1.0000   1

[ LI ]
; Lithium Ion
  [ atoms ]
       LI      LIT  1.0000   1

[ LIT ]
; Lithium Ion
  [ atoms ]
      LIT      LIT  1.0000   1

[ MG ]
; Magnesium Ion
  [ atoms ]
       MG       MG  2.0000   1

[ NA ]
; Sodium Ion
  [ atoms ]
       NA      SOD  1.0000   1

[ OH ]
; hydroxide ion by adm.jr.
  [ atoms ]
       O1       OX -1.3200   1
       H1       HX  0.3200   1
  [ bonds ]
       O1    H1

[ POT ]
; Potassium Ion
  [ atoms ]
      POT      POT  1.0000   1

[ RUB ]
; Rubidium Ion
  [ atoms ]
      RUB      RUB  1.0000   1

[ SOD ]
; Sodium Ion
  [ atoms ]
      SOD      SOD  1.0000   1

[ TIP3 ]
; tip3p water model
  [ atoms ]
      OH2       OT -0.8340   1
       H1       HT  0.4170   1
       H2       HT  0.4170   1
  [ bonds ]
      OH2    H1
      OH2    H2
       H1    H2
  [ angles ]
       H1   OH2    H2

[ TP3M ]
; "mmff" water model, as an analog of tip3p
  [ atoms ]
      OH2       OT -0.8340   1
       H1       HT  0.4170   1
       H2       HT  0.4170   1
  [ bonds ]
      OH2    H1
      OH2    H2
  [ angles ]
       H1   OH2    H2

[ ZN ]
; Zinc (II) cation, Roland Stote
  [ atoms ]
       ZN       ZN  2.0000   1

[ ZN2 ]
; Zinc (II) cation, Roland Stote
  [ atoms ]
       ZN       ZN  2.0000   1
