PC-Compounds ::= {
  {
    id {
      id cid 70630920
    },
    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
      },
      element {
        br,
        br,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        21,
        22,
        17,
        23,
        18,
        24,
        17,
        18,
        25,
        45,
        26,
        46,
        25,
        26,
        12,
        13,
        17,
        14,
        18,
        15,
        31,
        16,
        32,
        16,
        33,
        34,
        20,
        21,
        25,
        22,
        26,
        35,
        36,
        37,
        38,
        27,
        39,
        40,
        28,
        41,
        42,
        29,
        43,
        30,
        44,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 19,
        ltop 21,
        lbottom 25,
        right 20,
        rtop 22,
        rbottom 26,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 2702, 10, -3 },
              { 53001, 10, -4 },
              { 65991, 10, -4 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 4001, 10, -3 },
              { 1836, 10, -3 },
              { 61661, 10, -4 },
              { 2702, 10, -3 },
              { 53001, 10, -4 },
              { 57331, 10, -4 },
              { 48671, 10, -4 },
              { 65991, 10, -4 },
              { 48671, 10, -4 },
              { 65991, 10, -4 },
              { 57331, 10, -4 },
              { 57331, 10, -4 },
              { 4001, 10, -3 },
              { 3568, 10, -3 },
              { 4434, 10, -3 },
              { 3568, 10, -3 },
              { 4434, 10, -3 },
              { 65991, 10, -4 },
              { 2269, 10, -3 },
              { 2702, 10, -3 },
              { 53001, 10, -4 },
              { 74651, 10, -4 },
              { 1403, 10, -3 },
              { 74651, 10, -4 },
              { 5369, 10, -4 },
              { 7136, 10, -3 },
              { 43301, 10, -4 },
              { 7136, 10, -3 },
              { 57331, 10, -4 },
              { 37801, 10, -4 },
              { 41786, 10, -4 },
              { 4222, 10, -3 },
              { 38235, 10, -4 },
              { 63871, 10, -4 },
              { 59885, 10, -4 },
              { 26675, 10, -4 },
              { 18705, 10, -4 },
              { 80021, 10, -4 },
              { 1403, 10, -3 },
              { 1299, 10, -3 },
              { 6703, 10, -3 },
              { 80021, 10, -4 },
              { 69282, 10, -4 },
              { 5369, 10, -4 },
              { 0, 10, 0 }
            },
            y {
              { 826, 10, -4 },
              { 35826, 10, -4 },
              { 97852, 10, -4 },
              { 77852, 10, -4 },
              { 97852, 10, -4 },
              { 92852, 10, -4 },
              { 15826, 10, -4 },
              { 20826, 10, -4 },
              { 30826, 10, -4 },
              { 5826, 10, -4 },
              { 82852, 10, -4 },
              { 77852, 10, -4 },
              { 77852, 10, -4 },
              { 67852, 10, -4 },
              { 67852, 10, -4 },
              { 62852, 10, -4 },
              { 92852, 10, -4 },
              { 82852, 10, -4 },
              { 15826, 10, -4 },
              { 20826, 10, -4 },
              { 5826, 10, -4 },
              { 30826, 10, -4 },
              { 107852, 10, -4 },
              { 82852, 10, -4 },
              { 20826, 10, -4 },
              { 15826, 10, -4 },
              { 112852, 10, -4 },
              { 77852, 10, -4 },
              { 122852, 10, -4 },
              { 82852, 10, -4 },
              { 80952, 10, -4 },
              { 64752, 10, -4 },
              { 64752, 10, -4 },
              { 56652, 10, -4 },
              { 0, 10, 0 },
              { 6903, 10, -4 },
              { 36652, 10, -4 },
              { 2975, 10, -3 },
              { 113678, 10, -4 },
              { 106776, 10, -4 },
              { 87602, 10, -4 },
              { 87602, 10, -4 },
              { 109752, 10, -4 },
              { 71652, 10, -4 },
              { 18926, 10, -4 },
              { 17726, 10, -4 },
              { 125952, 10, -4 },
              { 125952, 10, -4 },
              { 89052, 10, -4 },
              { 79752, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed
              },
              aid1 {
                11,
                11,
                12,
                13,
                14,
                15,
                19
              },
              aid2 {
                12,
                13,
                14,
                15,
                16,
                16,
                20
              }
            }
          }
        }
      }
    },
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 5, 10, 2 }
      },
      {
        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 8
      },
      {
        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 2
      },
      {
        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 12
      },
      {
        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 '00000371E0783C000018000000000000000000000000000000003000
00000000000000010000001A00400800014C00A09802300880000600880220D208000200002400
000888010008E808263280351882710024C00108B987CBC8A08E80000000001000000000000000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,3-bis(bromomethyl)but-2-enedioic acid;diallyl
 benzene-1,2-dicarboxylate"
      },
      {
        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 "benzene-1,2-dicarboxylic acid bis(prop-2-enyl)
 ester;2,3-bis(bromomethyl)-2-butenedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,3-bis(bromomethyl)but-2-enedioic acid;bis(prop-2-enyl)
 benzene-1,2-dicarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,3-bis(bromomethyl)but-2-enedioic acid;bis(prop-2-enyl)
 benzene-1,2-dicarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,3-bis(bromomethyl)but-2-enedioic acid;bis(prop-2-enyl)
 benzene-1,2-dicarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "benzene-1,2-dicarboxylic acid diallyl
 ester;2,3-bis(bromomethyl)but-2-enedioic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H14O4.C6H6Br2O4/c1-3-9-17-13(15)11-7-5-6-8-12(
11)14(16)18-10-4-2;7-1-3(5(9)10)4(2-8)6(11)12/h3-8H,1-2,9-10H2;1-2H2,(H,9,10)(
H,11,12)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "NCLMBJDGAXYGNI-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 "547.95044"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H20Br2O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "548.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C.C(C(=C(CBr)C(=O)O)C(=O)O)Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C.C(C(=C(CBr)C(=O)O)C(=O)O)Br"
      },
      {
        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 { 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 "545.95249"
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}