PC-Compounds ::= {
  {
    id {
      id cid 69919564
    },
    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,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      element {
        i,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 2,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        4,
        7,
        15,
        4,
        5,
        8,
        10,
        6,
        9,
        7,
        23,
        24,
        17,
        25,
        13,
        26,
        18,
        27,
        13,
        16,
        19,
        14,
        16,
        21,
        28,
        20,
        22,
        29,
        30,
        31,
        32,
        18,
        33,
        34,
        20,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 5,
        lbottom 26,
        right 13,
        rtop 11,
        rbottom 28,
        parity any,
        type planar
      }
    },
    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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 83549, 10, -4 },
              { 32018, 10, -4 },
              { 23358, 10, -4 },
              { 23358, 10, -4 },
              { 32018, 10, -4 },
              { 40678, 10, -4 },
              { 40678, 10, -4 },
              { 14418, 10, -4 },
              { 32018, 10, -4 },
              { 14418, 10, -4 },
              { 40678, 10, -4 },
              { 49338, 10, -4 },
              { 40678, 10, -4 },
              { 40678, 10, -4 },
              { 32018, 10, -4 },
              { 49338, 10, -4 },
              { 5357, 10, -4 },
              { 5357, 10, -4 },
              { 32018, 10, -4 },
              { 32018, 10, -4 },
              { 57998, 10, -4 },
              { 40678, 10, -4 },
              { 46047, 10, -4 },
              { 46047, 10, -4 },
              { 1449, 10, -3 },
              { 26648, 10, -4 },
              { 1449, 10, -3 },
              { 46047, 10, -4 },
              { 25818, 10, -4 },
              { 32018, 10, -4 },
              { 38218, 10, -4 },
              { 54708, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 26648, 10, -4 },
              { 26648, 10, -4 },
              { 61098, 10, -4 },
              { 63368, 10, -4 },
              { 54898, 10, -4 },
              { 46878, 10, -4 },
              { 40678, 10, -4 },
              { 34478, 10, -4 }
            },
            y {
              { 46177, 10, -4 },
              { 162, 10, -2 },
              { 312, 10, -2 },
              { 212, 10, -2 },
              { 362, 10, -2 },
              { 312, 10, -2 },
              { 212, 10, -2 },
              { 36547, 10, -4 },
              { 462, 10, -2 },
              { 15853, 10, -4 },
              { 612, 10, -2 },
              { 762, 10, -2 },
              { 512, 10, -2 },
              { 812, 10, -2 },
              { 62, 10, -2 },
              { 662, 10, -2 },
              { 31408, 10, -4 },
              { 20992, 10, -4 },
              { 662, 10, -2 },
              { 762, 10, -2 },
              { 812, 10, -2 },
              { 912, 10, -2 },
              { 343, 10, -2 },
              { 181, 10, -2 },
              { 42746, 10, -4 },
              { 493, 10, -2 },
              { 9654, 10, -4 },
              { 481, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 631, 10, -2 },
              { 34529, 10, -4 },
              { 17871, 10, -4 },
              { 631, 10, -2 },
              { 793, 10, -2 },
              { 75831, 10, -4 },
              { 843, 10, -2 },
              { 86569, 10, -4 },
              { 912, 10, -2 },
              { 974, 10, -2 },
              { 912, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                3,
                4,
                5,
                6,
                8,
                9,
                10,
                11,
                11,
                12,
                12,
                14,
                17,
                19
              },
              aid2 {
                4,
                7,
                4,
                5,
                8,
                10,
                6,
                7,
                17,
                13,
                18,
                16,
                19,
                14,
                16,
                20,
                18,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 361, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07A00000002000000000000000000000000000000003C60
80000000000000B1F400001C00000000000C08C11E043EC0F30C1000A003346744008280203102
2008D8203864980820E2C09191842008608000C8C8071080C00EC0000200001200008000040000
240000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(3,4-dimethylphenyl)vinyl]-1-methyl-quinolin-1-ium;io
dide"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium;i
odide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium;i
odide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium;i
odide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(3,4-dimethylphenyl)ethenyl]-1-methyl-quinolin-1-ium;
iodide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-(3,4-dimethylphenyl)vinyl]-1-methyl-quinolin-1-ium;io
dide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C20H20N.HI/c1-15-8-9-17(14-16(15)2)10-11-18-12-13
-21(3)20-7-5-4-6-19(18)20;/h4-14H,1-3H3;1H/q+1;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WWIVLWXGPQUBIP-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 "401.06405"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H20IN"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "401.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(C=C(C=C1)C=CC2=CC=[N+](C3=CC=CC=C23)C)C.[I-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(C=C(C=C1)C=CC2=CC=[N+](C3=CC=CC=C23)C)C.[I-]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 39, 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 "401.06405"
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}