PC-Compounds ::= {
  {
    id {
      id cid 78738
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31
      },
      element {
        cl,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13
      },
      aid2 {
        9,
        10,
        10,
        5,
        6,
        7,
        8,
        9,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        11,
        12,
        13,
        27,
        28,
        29,
        30,
        31
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31
        },
        conformers {
          {
            x {
              { 3318, 10, -3 },
              { 4001, 10, -3 },
              { 48671, 10, -4 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 903, 10, -3 },
              { 1903, 10, -3 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 57331, 10, -4 },
              { 65991, 10, -4 },
              { 57331, 10, -4 },
              { 26675, 10, -4 },
              { 18705, 10, -4 },
              { 2269, 10, -4 },
              { 0, 10, 0 },
              { 8469, 10, -4 },
              { 14399, 10, -4 },
              { 593, 10, -3 },
              { 366, 10, -3 },
              { 1366, 10, -3 },
              { 2213, 10, -3 },
              { 24399, 10, -4 },
              { 27365, 10, -4 },
              { 35335, 10, -4 },
              { 62891, 10, -4 },
              { 7136, 10, -3 },
              { 69091, 10, -4 },
              { 627, 10, -2 },
              { 51962, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 4403, 10, -3 },
              { 2903, 10, -3 },
              { 3903, 10, -3 },
              { 4403, 10, -3 },
              { 3403, 10, -3 },
              { 4769, 10, -3 },
              { 30369, 10, -4 },
              { 3903, 10, -3 },
              { 3903, 10, -3 },
              { 4403, 10, -3 },
              { 3903, 10, -3 },
              { 5403, 10, -3 },
              { 48779, 10, -4 },
              { 48779, 10, -4 },
              { 39399, 10, -4 },
              { 3093, 10, -3 },
              { 2866, 10, -3 },
              { 5079, 10, -3 },
              { 53059, 10, -4 },
              { 4459, 10, -3 },
              { 27269, 10, -4 },
              { 25, 10, -1 },
              { 33469, 10, -4 },
              { 3428, 10, -3 },
              { 3428, 10, -3 },
              { 3366, 10, -3 },
              { 3593, 10, -3 },
              { 44399, 10, -4 },
              { 5713, 10, -3 },
              { 5713, 10, -3 }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 18, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 5
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07230000400000000000000000000000000000000000000
00000000000000000000001E00000000000C00E18006020803000400880200D208000000000000
000000010800400204000021000300000000001020800000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]ammonium;chlor
ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "trimethyl-[2-(2-methyl-1-oxoprop-2-enoxy)ethyl]ammonium;ch
loride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chlori
de"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chlori
de"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chlori
de"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-methacryloyloxyethyl(trimethyl)ammonium;chloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C9H18NO2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;/h1,6-7H
2,2-5H3;1H/q+1;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RRHXZLALVWBDKH-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "207.1026065"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C9H18ClNO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "207.70"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=C)C(=O)OCC[N+](C)(C)C.[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=C)C(=O)OCC[N+](C)(C)C.[Cl-]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 263, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "207.1026065"
      }
    },
    count {
      heavy-atom 13,
      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
    }
  }
}