PC-Compounds ::= {
  {
    id {
      id cid 10480940
    },
    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,
        o,
        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,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        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,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        33,
        33,
        34,
        34,
        36
      },
      aid2 {
        13,
        15,
        14,
        16,
        17,
        25,
        21,
        26,
        18,
        42,
        20,
        43,
        22,
        44,
        27,
        48,
        28,
        49,
        31,
        50,
        32,
        51,
        35,
        52,
        14,
        17,
        18,
        16,
        20,
        19,
        22,
        24,
        21,
        37,
        23,
        23,
        24,
        38,
        39,
        29,
        30,
        27,
        28,
        33,
        34,
        32,
        40,
        31,
        41,
        36,
        36,
        35,
        45,
        35,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        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 {
              { 95376, 10, -4 },
              { 95376, 10, -4 },
              { 112861, 10, -4 },
              { 60075, 10, -4 },
              { 112861, 10, -4 },
              { 77892, 10, -4 },
              { 130678, 10, -4 },
              { 42793, 10, -4 },
              { 59998, 10, -4 },
              { 129833, 10, -4 },
              { 147499, 10, -4 },
              { 25357, 10, -4 },
              { 104037, 10, -4 },
              { 104037, 10, -4 },
              { 86716, 10, -4 },
              { 86716, 10, -4 },
              { 112976, 10, -4 },
              { 112976, 10, -4 },
              { 77777, 10, -4 },
              { 77777, 10, -4 },
              { 68716, 10, -4 },
              { 122037, 10, -4 },
              { 68716, 10, -4 },
              { 122037, 10, -4 },
              { 121462, 10, -4 },
              { 51396, 10, -4 },
              { 42755, 10, -4 },
              { 51357, 10, -4 },
              { 13018, 10, -3 },
              { 121347, 10, -4 },
              { 129949, 10, -4 },
              { 138782, 10, -4 },
              { 34075, 10, -4 },
              { 42678, 10, -4 },
              { 34037, 10, -4 },
              { 138666, 10, -4 },
              { 77848, 10, -4 },
              { 63359, 10, -4 },
              { 127394, 10, -4 },
              { 130252, 10, -4 },
              { 115942, 10, -4 },
              { 118194, 10, -4 },
              { 72559, 10, -4 },
              { 136059, 10, -4 },
              { 28718, 10, -4 },
              { 42654, 10, -4 },
              { 143999, 10, -4 },
              { 37436, 10, -4 },
              { 59974, 10, -4 },
              { 135166, 10, -4 },
              { 152832, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -5099, 10, -4 },
              { -25099, 10, -4 },
              { 5247, 10, -4 },
              { -25341, 10, -4 },
              { -35445, 10, -4 },
              { 5247, 10, -4 },
              { -4858, 10, -4 },
              { -35407, 10, -4 },
              { -5341, 10, -4 },
              { 35445, 10, -4 },
              { 5647, 10, -4 },
              { -5474, 10, -4 },
              { -10099, 10, -4 },
              { -20099, 10, -4 },
              { -10099, 10, -4 },
              { -20099, 10, -4 },
              { -4753, 10, -4 },
              { -25446, 10, -4 },
              { -25446, 10, -4 },
              { -4753, 10, -4 },
              { -20307, 10, -4 },
              { -9891, 10, -4 },
              { -9891, 10, -4 },
              { -20307, 10, -4 },
              { 10347, 10, -4 },
              { -20374, 10, -4 },
              { -25407, 10, -4 },
              { -10374, 10, -4 },
              { 5447, 10, -4 },
              { 20346, 10, -4 },
              { 25446, 10, -4 },
              { 10547, 10, -4 },
              { -20441, 10, -4 },
              { -5408, 10, -4 },
              { -10441, 10, -4 },
              { 20546, 10, -4 },
              { -31645, 10, -4 },
              { -677, 10, -3 },
              { -23428, 10, -4 },
              { -752, 10, -4 },
              { 23384, 10, -4 },
              { -38607, 10, -4 },
              { 8409, 10, -4 },
              { -7937, 10, -4 },
              { -23562, 10, -4 },
              { 792, 10, -4 },
              { 23708, 10, -4 },
              { -38528, 10, -4 },
              { 859, 10, -4 },
              { 38607, 10, -4 },
              { 8809, 10, -4 },
              { -8595, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                13,
                14,
                15,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                25,
                25,
                26,
                26,
                27,
                28,
                29,
                30,
                31,
                32,
                33,
                34
              },
              aid2 {
                14,
                17,
                18,
                16,
                20,
                19,
                22,
                24,
                21,
                23,
                23,
                24,
                29,
                30,
                27,
                28,
                33,
                34,
                32,
                31,
                36,
                36,
                35,
                35
              }
            }
          }
        }
      }
    },
    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 { 72, 10, 1 }
      },
      {
        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 12
      },
      {
        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 8
      },
      {
        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 4
      },
      {
        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 '00000371E0783C000000000000000000000000000000000000003460
C1820000000000915400001A000008000008048090003006800006008000204200000208002020
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)-8-(2,4,6-trihydroxyphenoxy)dibenz
o-p-dioxin-1,3,6-triol"
      },
      {
        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)-8-(2,4,6-trihydroxyphenoxy)dibenz
o-p-dioxin-1,3,6-triol"
      },
      {
        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)-8-(2,4,6-trihydroxyphenoxy)dibenz
o-p-dioxin-1,3,6-triol"
      },
      {
        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)-8-(2,4,6-trihydroxyphenoxy)dibenz
o-p-dioxin-1,3,6-triol"
      },
      {
        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]-8-[2,4,6-tris(oxidanyl)phenox
y]dibenzo-p-dioxin-1,3,6-triol"
      },
      {
        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)-8-(2,4,6-trihydroxyphenoxy)dibenz
o-p-dioxin-1,3,6-triol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C24H16O12/c25-9-1-10(26)3-12(2-9)34-22-17(31)8-18
(32)23-24(22)36-21-16(30)6-13(7-19(21)35-23)33-20-14(28)4-11(27)5-15(20)29/h1-
8,25-32H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JLEVVQRBEATTCM-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 { 33, 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 "496.06417594"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C24H16O12"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "496.4"
      },
      {
        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)OC5=C(C=C(C
=C5O)O)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)OC5=C(C=C(C
=C5O)O)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 { 199, 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 "496.06417594"
      }
    },
    count {
      heavy-atom 36,
      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
    }
  }
}