PC-Compounds ::= {
  {
    id {
      id cid 23217054
    },
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      element {
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        h
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      charge {
        {
          aid 2,
          value 1
        },
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
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        1,
        1,
        1,
        2,
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        2,
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        36,
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        36,
        86,
        87
      },
      order {
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        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
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          81,
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          84,
          85,
          86,
          87
        },
        conformers {
          {
            x {
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              { 4001, 10, -3 },
              { 65991, 10, -4 },
              { 75991, 10, -4 },
              { 55991, 10, -4 },
              { 48671, 10, -4 },
              { 3501, 10, -3 },
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              { 2501, 10, -3 },
              { 5501, 10, -3 },
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              { 6001, 10, -3 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
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              { 7001, 10, -3 },
              { 4001, 10, -3 },
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              { 4001, 10, -3 },
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            y {
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              { 362, 10, -2 },
              { 1124, 10, -2 },
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              { 262, 10, -2 },
              { 262, 10, -2 },
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              { 212, 10, -2 },
              { 262, 10, -2 },
              { 262, 10, -2 },
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              { 212, 10, -2 },
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              { 743, 10, -2 },
              { 662, 10, -2 },
              { 1645, 10, -3 },
              { 1645, 10, -3 },
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              { 3095, 10, -3 },
              { 3095, 10, -3 },
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              { 3095, 10, -3 },
              { 3095, 10, -3 },
              { 81, 10, -2 },
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              { 243, 10, -2 },
              { 0, 10, 0 },
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            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
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                35
              },
              aid2 {
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                23,
                24,
                24,
                31,
                32,
                34,
                35,
                36,
                36
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 462, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 16
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371F07830024000000000000000000000000000000000003060
0000000000000001400000180C000000000C008858003201800000228002204200704200402000
000888180000880820228011108020002080000888070080C00E00000000000400000000000000
080000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "benzyl(tributyl)phosphonium;2-hexylbenzenesulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-hexylbenzenesulfonate;tributyl-(phenylmethyl)phosphonium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "benzyl(tributyl)phosphanium;2-hexylbenzenesulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "benzyl(tributyl)phosphanium;2-hexylbenzenesulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-hexylbenzenesulfonate;tributyl-(phenylmethyl)phosphanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "benzyl(tributyl)phosphonium;2-hexylbesylate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H34P.C12H18O3S/c1-4-7-15-20(16-8-5-2,17-9-6-3)
18-19-13-11-10-12-14-19;1-2-3-4-5-8-11-9-6-7-10-12(11)16(13,14)15/h10-14H,4-9,
15-18H2,1-3H3;6-7,9-10H,2-5,8H2,1H3,(H,13,14,15)/q+1;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZXKVYIKEMZVNBW-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "534.32965366"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C31H51O3PS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "534.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CC1=CC=
CC=C1"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CC1=CC=
CC=C1"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 656, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "534.32965366"
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}