PC-Compounds ::= {
  {
    id {
      id cid 70149159
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        19,
        51,
        20,
        52,
        5,
        6,
        27,
        28,
        7,
        8,
        29,
        30,
        9,
        31,
        10,
        32,
        11,
        33,
        12,
        34,
        10,
        35,
        36,
        12,
        37,
        38,
        14,
        15,
        25,
        16,
        39,
        17,
        40,
        18,
        41,
        18,
        42,
        43,
        21,
        22,
        21,
        23,
        44,
        24,
        45,
        24,
        46,
        47,
        26,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 48059, 10, -4 },
              { 6538, 10, -3 },
              { 1403, 10, -3 },
              { 63734, 10, -4 },
              { 5939, 10, -4 },
              { 2212, 10, -3 },
              { 55644, 10, -4 },
              { 71824, 10, -4 },
              { 903, 10, -3 },
              { 1903, 10, -3 },
              { 58734, 10, -4 },
              { 68734, 10, -4 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 5672, 10, -3 },
              { 6538, 10, -3 },
              { 5672, 10, -3 },
              { 6538, 10, -3 },
              { 7404, 10, -3 },
              { 7404, 10, -3 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 18178, 10, -4 },
              { 9881, 10, -4 },
              { 67883, 10, -4 },
              { 59586, 10, -4 },
              { 43, 10, -4 },
              { 28016, 10, -4 },
              { 49748, 10, -4 },
              { 77721, 10, -4 },
              { 5385, 10, -4 },
              { 22674, 10, -4 },
              { 5509, 10, -3 },
              { 72378, 10, -4 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 1403, 10, -3 },
              { 5135, 10, -3 },
              { 6538, 10, -3 },
              { 79409, 10, -4 },
              { 79409, 10, -4 },
              { 866, 10, -3 },
              { 28059, 10, -4 },
              { 2269, 10, -3 },
              { 48059, 10, -4 },
              { 70749, 10, -4 }
            },
            y {
              { 1025, 10, -3 },
              { 4025, 10, -3 },
              { 20404, 10, -4 },
              { 83754, 10, -4 },
              { 14526, 10, -4 },
              { 14526, 10, -4 },
              { 77876, 10, -4 },
              { 77876, 10, -4 },
              { 5016, 10, -4 },
              { 5016, 10, -4 },
              { 68366, 10, -4 },
              { 68366, 10, -4 },
              { 71212, 10, -4 },
              { 66212, 10, -4 },
              { 66212, 10, -4 },
              { 56212, 10, -4 },
              { 56212, 10, -4 },
              { 51212, 10, -4 },
              { 1525, 10, -3 },
              { 3025, 10, -3 },
              { 2525, 10, -3 },
              { 1025, 10, -3 },
              { 2525, 10, -3 },
              { 1525, 10, -3 },
              { 81212, 10, -4 },
              { 86212, 10, -4 },
              { 25012, 10, -4 },
              { 25012, 10, -4 },
              { 88362, 10, -4 },
              { 88362, 10, -4 },
              { 16442, 10, -4 },
              { 16442, 10, -4 },
              { 79792, 10, -4 },
              { 79792, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 6335, 10, -3 },
              { 6335, 10, -3 },
              { 69312, 10, -4 },
              { 69312, 10, -4 },
              { 53112, 10, -4 },
              { 53112, 10, -4 },
              { 45012, 10, -4 },
              { 2835, 10, -3 },
              { 405, 10, -3 },
              { 2835, 10, -3 },
              { 1215, 10, -3 },
              { 84312, 10, -4 },
              { 83112, 10, -4 },
              { 92412, 10, -4 },
              { 405, 10, -3 },
              { 4335, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                13,
                14,
                15,
                16,
                17,
                19,
                19,
                20,
                20,
                22,
                23
              },
              aid2 {
                14,
                15,
                16,
                17,
                18,
                18,
                21,
                22,
                21,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 191, 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 2
      },
      {
        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 '00000371E07830000000000000000000000000000001020000003060
00000000000000014000001A00000800000C048098003006800002008002204200000200002020
0008880006088808272282111280700025C01508980780E0040E00000008000000000000001000
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 "benzene-1,3-diol;cyclopenta-1,3-diene;styrene"
      },
      {
        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 "benzene-1,3-diol;cyclopenta-1,3-diene;styrene"
      },
      {
        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 "benzene-1,3-diol;cyclopenta-1,3-diene;styrene"
      },
      {
        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 "benzene-1,3-diol;cyclopenta-1,3-diene;styrene"
      },
      {
        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 "benzene-1,3-diol;cyclopenta-1,3-diene;ethenylbenzene"
      },
      {
        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 "cyclopenta-1,3-diene;resorcinol;styrene"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C8H8.C6H6O2.2C5H6/c1-2-8-6-4-3-5-7-8;7-5-2-1-3-6(
8)4-5;2*1-2-4-5-3-1/h2-7H,1H2;1-4,7-8H;2*1-4H,5H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KCXYRLPTBBPQND-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 "346.193280068"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H26O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "346.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C=CC1=CC=CC=C1.C1C=CC=C1.C1C=CC=C1.C1=CC(=CC(=C1)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 "C=CC1=CC=CC=C1.C1C=CC=C1.C1C=CC=C1.C1=CC(=CC(=C1)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 { 405, 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 "346.193280068"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}