PC-Compounds ::= {
  {
    id {
      id cid 50918466
    },
    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
      },
      element {
        in,
        cl,
        cl,
        cl,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 5,
          value 1
        },
        {
          aid 6,
          value 1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25
      },
      aid2 {
        2,
        3,
        4,
        11,
        38,
        39,
        12,
        40,
        41,
        13,
        42,
        43,
        11,
        23,
        12,
        24,
        13,
        25,
        14,
        15,
        16,
        17,
        26,
        18,
        27,
        19,
        28,
        20,
        29,
        21,
        30,
        22,
        31,
        23,
        32,
        24,
        33,
        25,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 1836, 10, -3 },
              { 2702, 10, -3 },
              { 9699, 10, -4 },
              { 1836, 10, -3 },
              { 62089, 10, -4 },
              { 62089, 10, -4 },
              { 5369, 10, -4 },
              { 79409, 10, -4 },
              { 79409, 10, -4 },
              { 2269, 10, -3 },
              { 70749, 10, -4 },
              { 70749, 10, -4 },
              { 1403, 10, -3 },
              { 70749, 10, -4 },
              { 70749, 10, -4 },
              { 1403, 10, -3 },
              { 79409, 10, -4 },
              { 79409, 10, -4 },
              { 2269, 10, -3 },
              { 8807, 10, -3 },
              { 8807, 10, -3 },
              { 3135, 10, -3 },
              { 8807, 10, -3 },
              { 8807, 10, -3 },
              { 3135, 10, -3 },
              { 6538, 10, -3 },
              { 6538, 10, -3 },
              { 866, 10, -3 },
              { 79409, 10, -4 },
              { 79409, 10, -4 },
              { 2269, 10, -3 },
              { 93439, 10, -4 },
              { 93439, 10, -4 },
              { 3672, 10, -3 },
              { 93439, 10, -4 },
              { 93439, 10, -4 },
              { 3672, 10, -3 },
              { 5672, 10, -3 },
              { 62089, 10, -4 },
              { 5672, 10, -3 },
              { 62089, 10, -4 },
              { 0, 10, 0 },
              { 5369, 10, -4 }
            },
            y {
              { 187, 10, -2 },
              { 237, 10, -2 },
              { 237, 10, -2 },
              { 87, 10, -2 },
              { 62, 10, -2 },
              { 586, 10, -2 },
              { 499, 10, -2 },
              { 62, 10, -2 },
              { 586, 10, -2 },
              { 499, 10, -2 },
              { 112, 10, -2 },
              { 636, 10, -2 },
              { 549, 10, -2 },
              { 212, 10, -2 },
              { 736, 10, -2 },
              { 649, 10, -2 },
              { 262, 10, -2 },
              { 786, 10, -2 },
              { 699, 10, -2 },
              { 212, 10, -2 },
              { 736, 10, -2 },
              { 649, 10, -2 },
              { 112, 10, -2 },
              { 636, 10, -2 },
              { 549, 10, -2 },
              { 243, 10, -2 },
              { 767, 10, -2 },
              { 68, 10, -1 },
              { 324, 10, -2 },
              { 848, 10, -2 },
              { 761, 10, -2 },
              { 243, 10, -2 },
              { 767, 10, -2 },
              { 68, 10, -1 },
              { 81, 10, -2 },
              { 605, 10, -2 },
              { 518, 10, -2 },
              { 93, 10, -2 },
              { 0, 10, 0 },
              { 617, 10, -2 },
              { 524, 10, -2 },
              { 53, 10, -1 },
              { 437, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                9,
                10,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                11,
                23,
                12,
                24,
                13,
                25,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25
              }
            }
          }
        }
      }
    },
    charge 3,
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 64, 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 3
      },
      {
        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 3
      },
      {
        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 0
      },
      {
        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 '00000371E07330000600000000010000000000000000000000002C58
B000000000000001F800001E00000800000800C192043C8492081200A000306744008280203122
2008D8203E6C9C0826E2C2919384700864C011C8D8069010000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-pyridyloxonium;trichloroindigane"
      },
      {
        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 "2-pyridinyloxonium;trichloroindigane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "pyridin-2-yloxidanium;trichloroindigane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "pyridin-2-yloxidanium;trichloroindigane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "pyridin-2-yloxidanium;tris(chloranyl)indigane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-pyridyloxonium;trichloroindigane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/3C5H5NO.3ClH.In/c3*7-5-3-1-2-4-6-5;;;;/h3*1-4H,(H
,6,7);3*1H;/q;;;;;;+3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "UKMKOKCDFVDLJP-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 "507.945253"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C15H18Cl3InN3O3+3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "509.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=NC(=C1)[OH2+].C1=CC=NC(=C1)[OH2+].C1=CC=NC(=C1)[OH2+
].Cl[In](Cl)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=NC(=C1)[OH2+].C1=CC=NC(=C1)[OH2+].C1=CC=NC(=C1)[OH2+
].Cl[In](Cl)Cl"
      },
      {
        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 { 417, 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 "507.945253"
      }
    },
    count {
      heavy-atom 25,
      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 4,
      tautomers -1
    }
  }
}