PC-Compounds ::= {
  {
    id {
      id cid 9549757
    },
    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
      },
      element {
        i,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16
      },
      aid2 {
        13,
        26,
        4,
        6,
        10,
        5,
        9,
        7,
        11,
        8,
        12,
        8,
        17,
        18,
        13,
        19,
        15,
        20,
        14,
        21,
        16,
        22,
        14,
        23,
        16,
        24,
        25
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 25058, 10, -4 },
              { 40799, 10, -4 },
              { 23358, 10, -4 },
              { 32018, 10, -4 },
              { 40678, 10, -4 },
              { 23358, 10, -4 },
              { 40678, 10, -4 },
              { 32018, 10, -4 },
              { 31857, 10, -4 },
              { 14418, 10, -4 },
              { 49778, 10, -4 },
              { 14418, 10, -4 },
              { 40838, 10, -4 },
              { 49858, 10, -4 },
              { 5357, 10, -4 },
              { 5357, 10, -4 },
              { 46047, 10, -4 },
              { 32018, 10, -4 },
              { 26452, 10, -4 },
              { 1449, 10, -3 },
              { 55111, 10, -4 },
              { 1449, 10, -3 },
              { 5524, 10, -3 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 46156, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 77851, 10, -4 },
              { 47158, 10, -4 },
              { 52158, 10, -4 },
              { 47158, 10, -4 },
              { 37158, 10, -4 },
              { 37158, 10, -4 },
              { 32158, 10, -4 },
              { 62574, 10, -4 },
              { 52505, 10, -4 },
              { 52227, 10, -4 },
              { 31812, 10, -4 },
              { 67851, 10, -4 },
              { 62643, 10, -4 },
              { 47367, 10, -4 },
              { 3695, 10, -3 },
              { 34058, 10, -4 },
              { 25958, 10, -4 },
              { 65611, 10, -4 },
              { 58705, 10, -4 },
              { 49065, 10, -4 },
              { 25612, 10, -4 },
              { 65722, 10, -4 },
              { 50487, 10, -4 },
              { 3383, 10, -3 },
              { 80972, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                9,
                10,
                11,
                12,
                13,
                15
              },
              aid2 {
                4,
                6,
                10,
                5,
                9,
                7,
                11,
                8,
                12,
                8,
                13,
                15,
                14,
                16,
                14,
                16
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 231, 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 2
      },
      {
        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 0
      },
      {
        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 '00000371C07220000002000000000000000000000000000000003C58
80000000000000B1FE00001E00000800000C0CC19E043CC6F30C1A00A003346744008280203122
2008D8203E6C980826E2C2919384700866C019C8D80790D0E30E20000002000200004000000400
040000000000000000'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 "benzo[c]quinolizin-11-ium-9-ol;iodide"
      },
      {
        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 "9-benzo[c]quinolizin-11-iumol;iodide"
      },
      {
        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 "benzo[c]quinolizin-11-ium-9-ol;iodide"
      },
      {
        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 "benzo[c]quinolizin-11-ium-9-ol;iodide"
      },
      {
        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 "benzo[c]quinolizin-11-ium-9-ol;iodide"
      },
      {
        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 "benzo[c]quinolizin-11-ium-9-ol;iodide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C13H9NO.HI/c15-12-7-5-10-4-6-11-3-1-2-8-14(11)13(
10)9-12;/h1-9H;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UGIBZWZNJQQVFP-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 "322.98071"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C13H10INO"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "323.13"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=[N+]2C(=C1)C=CC3=C2C=C(C=C3)O.[I-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=[N+]2C(=C1)C=CC3=C2C=C(C=C3)O.[I-]"
      },
      {
        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 { 243, 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 "322.98071"
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}