PC-Compounds ::= {
  {
    id {
      id cid 12343405
    },
    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
      },
      element {
        cl,
        cl,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        h
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        27
      },
      aid2 {
        18,
        26,
        8,
        54,
        8,
        8,
        13,
        21,
        22,
        22,
        27,
        10,
        13,
        15,
        28,
        11,
        29,
        30,
        12,
        31,
        32,
        14,
        33,
        34,
        35,
        36,
        16,
        37,
        38,
        18,
        19,
        17,
        39,
        40,
        20,
        41,
        42,
        23,
        24,
        43,
        25,
        44,
        45,
        27,
        46,
        47,
        26,
        48,
        26,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 13,
        bottom 15,
        below 28,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 6621, 10, -3 },
              { 83531, 10, -4 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 866, 10, -3 },
              { 92191, 10, -4 },
              { 87191, 10, -4 },
              { 866, 10, -3 },
              { 83531, 10, -4 },
              { 74871, 10, -4 },
              { 74871, 10, -4 },
              { 6621, 10, -3 },
              { 92191, 10, -4 },
              { 6621, 10, -3 },
              { 83531, 10, -4 },
              { 5755, 10, -3 },
              { 5755, 10, -3 },
              { 74871, 10, -4 },
              { 92191, 10, -4 },
              { 4889, 10, -3 },
              { 100281, 10, -4 },
              { 84101, 10, -4 },
              { 74871, 10, -4 },
              { 92191, 10, -4 },
              { 4889, 10, -3 },
              { 83531, 10, -4 },
              { 97191, 10, -4 },
              { 83531, 10, -4 },
              { 68765, 10, -4 },
              { 7275, 10, -3 },
              { 80976, 10, -4 },
              { 76991, 10, -4 },
              { 60105, 10, -4 },
              { 6409, 10, -3 },
              { 94312, 10, -4 },
              { 98297, 10, -4 },
              { 72316, 10, -4 },
              { 68331, 10, -4 },
              { 51444, 10, -4 },
              { 5543, 10, -3 },
              { 63656, 10, -4 },
              { 59671, 10, -4 },
              { 9756, 10, -3 },
              { 42784, 10, -4 },
              { 46769, 10, -4 },
              { 106178, 10, -4 },
              { 78204, 10, -4 },
              { 69501, 10, -4 },
              { 9756, 10, -3 },
              { 5509, 10, -3 },
              { 4889, 10, -3 },
              { 4269, 10, -3 },
              { 100835, 10, -4 },
              { 2269, 10, -3 }
            },
            y {
              { 3, 10, 0 },
              { 0, 10, 0 },
              { 606, 10, -2 },
              { 606, 10, -2 },
              { 456, 10, -2 },
              { 55, 10, -1 },
              { 70388, 10, -4 },
              { 556, 10, -2 },
              { 4, 10, 0 },
              { 45, 10, -1 },
              { 55, 10, -1 },
              { 6, 10, 0 },
              { 45, 10, -1 },
              { 7, 10, 0 },
              { 3, 10, 0 },
              { 75, 10, -1 },
              { 85, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 9, 10, 0 },
              { 60878, 10, -4 },
              { 60878, 10, -4 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 1, 10, 1 },
              { 1, 10, 0 },
              { 70388, 10, -4 },
              { 462, 10, -2 },
              { 46077, 10, -4 },
              { 39174, 10, -4 },
              { 53923, 10, -4 },
              { 60826, 10, -4 },
              { 61077, 10, -4 },
              { 54174, 10, -4 },
              { 39174, 10, -4 },
              { 46077, 10, -4 },
              { 68923, 10, -4 },
              { 75826, 10, -4 },
              { 76077, 10, -4 },
              { 69174, 10, -4 },
              { 83923, 10, -4 },
              { 90826, 10, -4 },
              { 281, 10, -2 },
              { 91077, 10, -4 },
              { 84174, 10, -4 },
              { 58962, 10, -4 },
              { 58962, 10, -4 },
              { 119, 10, -2 },
              { 119, 10, -2 },
              { 1, 10, 1 },
              { 1062, 10, -2 },
              { 1, 10, 1 },
              { 75404, 10, -4 },
              { 575, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                9,
                15,
                15,
                18,
                19,
                21,
                23,
                24
              },
              aid2 {
                21,
                22,
                22,
                27,
                10,
                18,
                19,
                23,
                24,
                27,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 339, 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 4
      },
      {
        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 10
      },
      {
        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 '00000371E07B30000600000000000000000000000001600000003000
0000000000000001C000001C02040800000D02C11A243F90970C5000A1023067650002802D3117
A009C800183288886822819B119420002880028888271080C00E84000000008100000800000001
020000000000000000'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 "1-[2-(2,4-dichlorophenyl)decyl]imidazole;nitric acid"
      },
      {
        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 "1-[2-(2,4-dichlorophenyl)decyl]imidazole;nitric acid"
      },
      {
        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 "1-[2-(2,4-dichlorophenyl)decyl]imidazole;nitric acid"
      },
      {
        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 "1-[2-(2,4-dichlorophenyl)decyl]imidazole;nitric acid"
      },
      {
        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 "1-[2-(2,4-dichlorophenyl)decyl]imidazole;nitric acid"
      },
      {
        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 "1-[2-(2,4-dichlorophenyl)decyl]imidazole;nitric acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H26Cl2N2.HNO3/c1-2-3-4-5-6-7-8-16(14-23-12-11-
22-15-23)18-10-9-17(20)13-19(18)21;2-1(3)4/h9-13,15-16H,2-8,14H2,1H3;(H,2,3,4)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BEWCLRNLNXECES-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 "415.1429471"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H27Cl2N3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "416.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCCCCCC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl.[N+](=O)(O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCCCCCC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl.[N+](=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 "2021.05.07"
        },
        value fval { 839, 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 "415.1429471"
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}