PC-Compounds ::= {
  {
    id {
      id cid 18528944
    },
    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,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        29,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        37,
        37,
        37,
        38,
        38,
        38
      },
      aid2 {
        3,
        4,
        5,
        6,
        30,
        38,
        8,
        9,
        13,
        11,
        14,
        12,
        15,
        11,
        12,
        16,
        39,
        40,
        17,
        18,
        21,
        22,
        23,
        24,
        19,
        20,
        25,
        41,
        26,
        42,
        28,
        43,
        29,
        44,
        31,
        45,
        32,
        46,
        33,
        47,
        34,
        48,
        30,
        49,
        30,
        50,
        28,
        29,
        37,
        51,
        52,
        35,
        53,
        35,
        54,
        36,
        55,
        36,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64
      },
      order {
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64
        },
        conformers {
          {
            x {
              { 108681, 10, -4 },
              { 4001, 10, -3 },
              { 100021, 10, -4 },
              { 117341, 10, -4 },
              { 103681, 10, -4 },
              { 113681, 10, -4 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 57331, 10, -4 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 48671, 10, -4 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 65991, 10, -4 },
              { 57331, 10, -4 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 4001, 10, -3 },
              { 48671, 10, -4 },
              { 3135, 10, -3 },
              { 4001, 10, -3 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 74651, 10, -4 },
              { 65991, 10, -4 },
              { 5369, 10, -4 },
              { 74651, 10, -4 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 25981, 10, -4 },
              { 5404, 10, -3 },
              { 25981, 10, -4 },
              { 5404, 10, -3 },
              { 5404, 10, -3 },
              { 25981, 10, -4 },
              { 28059, 10, -4 },
              { 1403, 10, -3 },
              { 65991, 10, -4 },
              { 51962, 10, -4 },
              { 25981, 10, -4 },
              { 5404, 10, -3 },
              { 5404, 10, -3 },
              { 25981, 10, -4 },
              { 1403, 10, -3 },
              { 0, 10, 0 },
              { 80021, 10, -4 },
              { 65991, 10, -4 },
              { 0, 10, 0 },
              { 80021, 10, -4 },
              { 4621, 10, -3 },
              { 4001, 10, -3 },
              { 3381, 10, -3 },
              { 2825, 10, -3 },
              { 25981, 10, -4 },
              { 3445, 10, -3 }
            },
            y {
              { 58285, 10, -4 },
              { 10369, 10, -4 },
              { 53285, 10, -4 },
              { 63285, 10, -4 },
              { 66945, 10, -4 },
              { 49624, 10, -4 },
              { 50369, 10, -4 },
              { 55369, 10, -4 },
              { 55369, 10, -4 },
              { 70369, 10, -4 },
              { 65369, 10, -4 },
              { 65369, 10, -4 },
              { 40369, 10, -4 },
              { 50369, 10, -4 },
              { 50369, 10, -4 },
              { 80369, 10, -4 },
              { 35369, 10, -4 },
              { 35369, 10, -4 },
              { 85369, 10, -4 },
              { 85369, 10, -4 },
              { 40369, 10, -4 },
              { 55369, 10, -4 },
              { 55369, 10, -4 },
              { 40369, 10, -4 },
              { 25369, 10, -4 },
              { 25369, 10, -4 },
              { 100369, 10, -4 },
              { 95369, 10, -4 },
              { 95369, 10, -4 },
              { 20369, 10, -4 },
              { 35369, 10, -4 },
              { 50369, 10, -4 },
              { 50369, 10, -4 },
              { 35369, 10, -4 },
              { 40369, 10, -4 },
              { 40369, 10, -4 },
              { 110369, 10, -4 },
              { 5369, 10, -4 },
              { 68469, 10, -4 },
              { 68469, 10, -4 },
              { 38469, 10, -4 },
              { 38469, 10, -4 },
              { 82269, 10, -4 },
              { 82269, 10, -4 },
              { 37269, 10, -4 },
              { 61569, 10, -4 },
              { 61569, 10, -4 },
              { 37269, 10, -4 },
              { 22269, 10, -4 },
              { 22269, 10, -4 },
              { 98469, 10, -4 },
              { 98469, 10, -4 },
              { 29169, 10, -4 },
              { 53469, 10, -4 },
              { 53469, 10, -4 },
              { 29169, 10, -4 },
              { 37269, 10, -4 },
              { 37269, 10, -4 },
              { 110369, 10, -4 },
              { 116569, 10, -4 },
              { 110369, 10, -4 },
              { 10739, 10, -4 },
              { 2269, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                9,
                10,
                10,
                13,
                13,
                14,
                14,
                15,
                15,
                16,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                27,
                31,
                32,
                33,
                34
              },
              aid2 {
                8,
                9,
                11,
                12,
                11,
                12,
                17,
                18,
                21,
                22,
                23,
                24,
                19,
                20,
                25,
                26,
                28,
                29,
                31,
                32,
                33,
                34,
                30,
                30,
                28,
                29,
                35,
                35,
                36,
                36
              }
            }
          }
        }
      }
    },
    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 { 631, 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 "2021.10.14"
        },
        value ival 5
      },
      {
        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 '00000371E07A38000400000000000000000000000000000000003C60
C182000000000001D400001E00000000000C0C819E0232C6930C1400A003246244008288202122
20089820366C980C26E2C4B19B84302864C011C8E807B0C0C00EC0400000000000008080000000
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 "1-(4-methoxyphenyl)-2,6-diphenyl-4-(p-tolyl)pyridin-1-ium;
perchlorate"
      },
      {
        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 "1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin
-1-ium;perchlorate"
      },
      {
        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 "1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin
-1-ium;perchlorate"
      },
      {
        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 "1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenylpyridin
-1-ium;perchlorate"
      },
      {
        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 "1-(4-methoxyphenyl)-4-(4-methylphenyl)-2,6-diphenyl-pyridi
n-1-ium;perchlorate"
      },
      {
        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 "1-(4-methoxyphenyl)-2,6-diphenyl-4-(p-tolyl)pyridin-1-ium;
perchlorate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C31H26NO.ClHO4/c1-23-13-15-24(16-14-23)27-21-30(2
5-9-5-3-6-10-25)32(28-17-19-29(33-2)20-18-28)31(22-27)26-11-7-4-8-12-26;2-1(3,
4)5/h3-22H,1-2H3;(H,2,3,4,5)/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 "FNEDGNWCCWVLED-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 "527.1499506"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C31H26ClNO5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "528.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)O
C)C5=CC=CC=C5.[O-]Cl(=O)(=O)=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)O
C)C5=CC=CC=C5.[O-]Cl(=O)(=O)=O"
      },
      {
        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 { 874, 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 "527.1499506"
      }
    },
    count {
      heavy-atom 38,
      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
    }
  }
}