PC-Compounds ::= {
  {
    id {
      id cid 145937
    },
    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
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27
      },
      aid2 {
        10,
        13,
        11,
        14,
        12,
        22,
        15,
        33,
        16,
        34,
        18,
        36,
        20,
        37,
        25,
        38,
        26,
        39,
        11,
        12,
        15,
        16,
        14,
        18,
        19,
        17,
        17,
        28,
        21,
        20,
        29,
        21,
        30,
        23,
        24,
        26,
        31,
        25,
        32,
        27,
        27,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 60682, 10, -4 },
              { 60682, 10, -4 },
              { 78167, 10, -4 },
              { 78167, 10, -4 },
              { 95984, 10, -4 },
              { 43198, 10, -4 },
              { 25381, 10, -4 },
              { 95139, 10, -4 },
              { 112805, 10, -4 },
              { 69343, 10, -4 },
              { 69343, 10, -4 },
              { 78282, 10, -4 },
              { 52022, 10, -4 },
              { 52022, 10, -4 },
              { 78282, 10, -4 },
              { 87343, 10, -4 },
              { 87343, 10, -4 },
              { 43083, 10, -4 },
              { 43083, 10, -4 },
              { 34022, 10, -4 },
              { 34022, 10, -4 },
              { 86768, 10, -4 },
              { 95486, 10, -4 },
              { 86653, 10, -4 },
              { 95255, 10, -4 },
              { 104088, 10, -4 },
              { 103972, 10, -4 },
              { 927, 10, -2 },
              { 43154, 10, -4 },
              { 28665, 10, -4 },
              { 95558, 10, -4 },
              { 81248, 10, -4 },
              { 835, 10, -2 },
              { 101365, 10, -4 },
              { 109305, 10, -4 },
              { 37865, 10, -4 },
              { 2, 10, 0 },
              { 100472, 10, -4 },
              { 118138, 10, -4 }
            },
            y {
              { -5099, 10, -4 },
              { -25099, 10, -4 },
              { 5247, 10, -4 },
              { -35445, 10, -4 },
              { -4858, 10, -4 },
              { 5247, 10, -4 },
              { -25341, 10, -4 },
              { 35445, 10, -4 },
              { 5647, 10, -4 },
              { -10099, 10, -4 },
              { -20099, 10, -4 },
              { -4753, 10, -4 },
              { -10099, 10, -4 },
              { -20099, 10, -4 },
              { -25446, 10, -4 },
              { -9891, 10, -4 },
              { -20307, 10, -4 },
              { -4753, 10, -4 },
              { -25446, 10, -4 },
              { -20307, 10, -4 },
              { -9891, 10, -4 },
              { 10347, 10, -4 },
              { 5447, 10, -4 },
              { 20346, 10, -4 },
              { 25446, 10, -4 },
              { 10547, 10, -4 },
              { 20546, 10, -4 },
              { -23428, 10, -4 },
              { -31645, 10, -4 },
              { -677, 10, -3 },
              { -752, 10, -4 },
              { 23384, 10, -4 },
              { -38607, 10, -4 },
              { -7937, 10, -4 },
              { 23708, 10, -4 },
              { 8409, 10, -4 },
              { -22261, 10, -4 },
              { 38607, 10, -4 },
              { 8809, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                12,
                13,
                13,
                14,
                15,
                16,
                18,
                19,
                20,
                22,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                11,
                12,
                15,
                16,
                14,
                18,
                19,
                17,
                17,
                21,
                20,
                21,
                23,
                24,
                26,
                25,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 509, 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 "2021.10.14"
        },
        value ival 9
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371C0783C000000000000000000000000000000000000003460
C1000000000000915000001A000008000008048090003006800006008000204200000208002020
000088000688880D272286311A827823A5C0150BB807C0600C0001000008000040000200001000
008000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[3,5-bis(oxidanyl)phenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(2
4)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PCZZRBGISTUIOA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 25, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "372.04813196"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H12O9"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "372.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)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 "2021.10.14"
        },
        value fval { 149, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "372.04813196"
      }
    },
    count {
      heavy-atom 27,
      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 1,
      tautomers -1
    }
  }
}