PC-Compounds ::= {
  {
    id {
      id cid 6603514
    },
    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
      },
      element {
        br,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17
      },
      aid2 {
        30,
        4,
        6,
        7,
        4,
        5,
        10,
        6,
        9,
        18,
        8,
        19,
        11,
        12,
        13,
        14,
        11,
        20,
        21,
        22,
        23,
        24,
        15,
        25,
        16,
        26,
        17,
        27,
        17,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 36424, 10, -4 },
              { 3135, 10, -3 },
              { 40812, 10, -4 },
              { 3135, 10, -3 },
              { 46648, 10, -4 },
              { 40812, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 56648, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 61648, 10, -4 },
              { 61648, 10, -4 },
              { 71648, 10, -4 },
              { 71648, 10, -4 },
              { 76648, 10, -4 },
              { 42738, 10, -4 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 866, 10, -3 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 58548, 10, -4 },
              { 58548, 10, -4 },
              { 74748, 10, -4 },
              { 74748, 10, -4 },
              { 82848, 10, -4 },
              { 46424, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 46167, 10, -4 },
              { 3312, 10, -3 },
              { 36167, 10, -4 },
              { 41167, 10, -4 },
              { 49214, 10, -4 },
              { 51167, 10, -4 },
              { 46167, 10, -4 },
              { 41167, 10, -4 },
              { 31167, 10, -4 },
              { 36167, 10, -4 },
              { 51167, 10, -4 },
              { 32507, 10, -4 },
              { 49827, 10, -4 },
              { 32507, 10, -4 },
              { 49827, 10, -4 },
              { 41167, 10, -4 },
              { 55108, 10, -4 },
              { 57367, 10, -4 },
              { 24967, 10, -4 },
              { 33067, 10, -4 },
              { 56536, 10, -4 },
              { 54267, 10, -4 },
              { 45798, 10, -4 },
              { 27138, 10, -4 },
              { 55197, 10, -4 },
              { 27138, 10, -4 },
              { 55197, 10, -4 },
              { 41167, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                2,
                3,
                3,
                4,
                5,
                7,
                8,
                9,
                9,
                10,
                13,
                14,
                15,
                16
              },
              aid2 {
                4,
                6,
                7,
                4,
                5,
                10,
                6,
                8,
                11,
                13,
                14,
                11,
                15,
                16,
                17,
                17
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 235, 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 1
      },
      {
        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 1
      },
      {
        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 1
      },
      {
        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 '00000371C07300000010000000000000000000000001600000003C40
0000000000005801F000001C00000000000C08C11F043FB09F0C1800A0033667640082802D3112
A009D8203874988868E2C09991942008688002C8C8271080800E00000000000000000000000000
000000000000000000'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 "6-methyl-2-phenyl-imidazo[1,2-a]pyridine;hydrobromide"
      },
      {
        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 "6-methyl-2-phenylimidazo[1,2-a]pyridine;hydrobromide"
      },
      {
        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 "6-methyl-2-phenylimidazo[1,2-a]pyridine;hydrobromide"
      },
      {
        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 "6-methyl-2-phenylimidazo[1,2-a]pyridine;hydrobromide"
      },
      {
        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 "6-methyl-2-phenyl-imidazo[1,2-a]pyridine;hydrobromide"
      },
      {
        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 "6-methyl-2-phenyl-imidazo[1,2-a]pyridine;hydrobromide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H12N2.BrH/c1-11-7-8-14-15-13(10-16(14)9-11)12-
5-3-2-4-6-12;/h2-10H,1H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WLMOPLUUCOSEOE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "288.02621"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H13BrN2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "289.17"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CN2C=C(N=C2C=C1)C3=CC=CC=C3.Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CN2C=C(N=C2C=C1)C3=CC=CC=C3.Br"
      },
      {
        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 { 173, 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 "288.02621"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}