PC-Compounds ::= {
  {
    id {
      id cid 68556881
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        c,
        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,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        13,
        13,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33
      },
      aid2 {
        9,
        16,
        10,
        15,
        11,
        12,
        41,
        14,
        45,
        12,
        14,
        16,
        10,
        11,
        12,
        14,
        34,
        13,
        17,
        18,
        19,
        20,
        21,
        22,
        35,
        23,
        36,
        25,
        37,
        26,
        38,
        28,
        29,
        27,
        39,
        27,
        40,
        25,
        26,
        30,
        42,
        43,
        44,
        31,
        46,
        32,
        47,
        48,
        49,
        50,
        33,
        51,
        33,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 10,
        bottom 11,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 2,
        top 9,
        bottom 14,
        below 34,
        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
        },
        conformers {
          {
            x {
              { 55, 10, -1 },
              { 59157, 10, -4 },
              { 67405, 10, -4 },
              { 7553, 10, -3 },
              { 76477, 10, -4 },
              { 81454, 10, -4 },
              { 85138, 10, -4 },
              { 5, 10, 0 },
              { 64397, 10, -4 },
              { 67817, 10, -4 },
              { 60977, 10, -4 },
              { 73794, 10, -4 },
              { 51129, 10, -4 },
              { 76477, 10, -4 },
              { 59157, 10, -4 },
              { 50001, 10, -4 },
              { 44701, 10, -4 },
              { 47708, 10, -4 },
              { 67817, 10, -4 },
              { 50497, 10, -4 },
              { 4, 10, 0 },
              { 34853, 10, -4 },
              { 3786, 10, -3 },
              { 59157, 10, -4 },
              { 67817, 10, -4 },
              { 50497, 10, -4 },
              { 31433, 10, -4 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 59157, 10, -4 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 67817, 10, -4 },
              { 46821, 10, -4 },
              { 51694, 10, -4 },
              { 73187, 10, -4 },
              { 45127, 10, -4 },
              { 30868, 10, -4 },
              { 3574, 10, -3 },
              { 81356, 10, -4 },
              { 73187, 10, -4 },
              { 45127, 10, -4 },
              { 25327, 10, -4 },
              { 81847, 10, -4 },
              { 381, 10, -2 },
              { 381, 10, -2 },
              { 52957, 10, -4 },
              { 59157, 10, -4 },
              { 65357, 10, -4 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 138, 10, -2 }
            },
            y {
              { 12645, 10, -4 },
              { 1668, 10, -4 },
              { 33122, 10, -4 },
              { 29333, 10, -4 },
              { -8332, 10, -4 },
              { 13057, 10, -4 },
              { 6668, 10, -4 },
              { -6015, 10, -4 },
              { 16065, 10, -4 },
              { 6668, 10, -4 },
              { 25462, 10, -4 },
              { 19485, 10, -4 },
              { 27198, 10, -4 },
              { 1668, 10, -4 },
              { -8332, 10, -4 },
              { 3984, 10, -4 },
              { 19538, 10, -4 },
              { 36595, 10, -4 },
              { -13332, 10, -4 },
              { -13332, 10, -4 },
              { 3984, 10, -4 },
              { 21274, 10, -4 },
              { 38332, 10, -4 },
              { -28332, 10, -4 },
              { -23332, 10, -4 },
              { -23332, 10, -4 },
              { 30671, 10, -4 },
              { -4675, 10, -4 },
              { 12646, 10, -4 },
              { -38332, 10, -4 },
              { -4675, 10, -4 },
              { 12646, 10, -4 },
              { 3985, 10, -4 },
              { 468, 10, -4 },
              { 13712, 10, -4 },
              { 41345, 10, -4 },
              { -10232, 10, -4 },
              { -10232, 10, -4 },
              { 16525, 10, -4 },
              { 44158, 10, -4 },
              { 31454, 10, -4 },
              { -26432, 10, -4 },
              { -26432, 10, -4 },
              { 31748, 10, -4 },
              { -11432, 10, -4 },
              { -10045, 10, -4 },
              { 18015, 10, -4 },
              { -38332, 10, -4 },
              { -44532, 10, -4 },
              { -38332, 10, -4 },
              { -10044, 10, -4 },
              { 18015, 10, -4 },
              { 3985, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                10,
                13,
                13,
                15,
                15,
                17,
                18,
                19,
                20,
                21,
                21,
                22,
                23,
                24,
                24,
                28,
                29,
                31,
                32
              },
              aid2 {
                11,
                14,
                17,
                18,
                19,
                20,
                22,
                23,
                25,
                26,
                28,
                29,
                27,
                27,
                25,
                26,
                31,
                32,
                33,
                33
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 714, 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 8
      },
      {
        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 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 '00000371E0783C000000000000000000000000000000000000003060
C0000000000000015000001A00000800000C54A09802320E800006008802A0D208020208002420
000888014608C80D26368C351E827920A5E0110BA987CBC8F08E20000000000000004000000000
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 "2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic 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 "2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic 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 "2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic 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 "2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic 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 "3-(4-methylphenoxy)-2-(phenylcarbonyl)-2-(phenylcarbonylox
y)butanedioic 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 "2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)succinic 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/C25H20O8/c1-16-12-14-19(15-13-16)32-21(22(27)28)2
5(24(30)31,20(26)17-8-4-2-5-9-17)33-23(29)18-10-6-3-7-11-18/h2-15,21H,1H3,(H,2
7,28)(H,30,31)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ONLIDPIEISYWTO-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 45, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "448.11581759"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C25H20O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "448.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=C(C=C1)OC(C(=O)O)C(C(=O)C2=CC=CC=C2)(C(=O)O)OC(=O)C
3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=C(C=C1)OC(C(=O)O)C(C(=O)C2=CC=CC=C2)(C(=O)O)OC(=O)C
3=CC=CC=C3"
      },
      {
        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 { 127, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "448.11581759"
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}