PC-Compounds ::= {
  {
    id {
      id cid 70685760
    },
    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
      },
      element {
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23
      },
      aid2 {
        6,
        8,
        12,
        19,
        11,
        35,
        17,
        22,
        37,
        9,
        14,
        15,
        8,
        11,
        13,
        16,
        13,
        24,
        11,
        12,
        17,
        16,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        18,
        19,
        20,
        21,
        23,
        33,
        22,
        34,
        23,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 39061, 10, -4 },
              { 7426, 10, -3 },
              { 5666, 10, -3 },
              { 74144, 10, -4 },
              { 110711, 10, -4 },
              { 3, 10, 0 },
              { 48, 10, -1 },
              { 48, 10, -1 },
              { 3, 10, 0 },
              { 6532, 10, -3 },
              { 5666, 10, -3 },
              { 6532, 10, -3 },
              { 39061, 10, -4 },
              { 2, 10, 0 },
              { 25033, 10, -4 },
              { 5666, 10, -3 },
              { 7426, 10, -3 },
              { 83321, 10, -4 },
              { 83321, 10, -4 },
              { 92632, 10, -4 },
              { 92632, 10, -4 },
              { 10207, 10, -3 },
              { 10207, 10, -3 },
              { 24643, 10, -4 },
              { 39132, 10, -4 },
              { 19976, 10, -4 },
              { 138, 10, -2 },
              { 20024, 10, -4 },
              { 19652, 10, -4 },
              { 21954, 10, -4 },
              { 30415, 10, -4 },
              { 5666, 10, -3 },
              { 9256, 10, -3 },
              { 9256, 10, -3 },
              { 51291, 10, -4 },
              { 107427, 10, -4 },
              { 116092, 10, -4 }
            },
            y {
              { -14953, 10, -4 },
              { -14953, 10, -4 },
              { 15394, 10, -4 },
              { 1574, 10, -3 },
              { -15064, 10, -4 },
              { -9814, 10, -4 },
              { 394, 10, -4 },
              { -9606, 10, -4 },
              { 602, 10, -4 },
              { 394, 10, -4 },
              { 5394, 10, -4 },
              { -9606, 10, -4 },
              { 574, 10, -3 },
              { -9853, 10, -4 },
              { -18494, 10, -4 },
              { -14606, 10, -4 },
              { 574, 10, -3 },
              { 602, 10, -4 },
              { -9814, 10, -4 },
              { 6171, 10, -4 },
              { -15384, 10, -4 },
              { -10031, 10, -4 },
              { 819, 10, -4 },
              { 3723, 10, -4 },
              { 1194, 10, -3 },
              { -3653, 10, -4 },
              { -9877, 10, -4 },
              { -16053, 10, -4 },
              { -15414, 10, -4 },
              { -23875, 10, -4 },
              { -21573, 10, -4 },
              { -20806, 10, -4 },
              { 12371, 10, -4 },
              { -21583, 10, -4 },
              { 18494, 10, -4 },
              { 3939, 10, -4 },
              { -11985, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
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                7,
                8,
                10,
                10,
                10,
                12,
                17,
                18,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                12,
                19,
                8,
                11,
                16,
                11,
                12,
                17,
                16,
                18,
                19,
                20,
                21,
                23,
                22,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 528, 10, 0 }
      },
      {
        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 5
      },
      {
        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 0
      },
      {
        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 '00000371C07838000000000000000000000000000000000000003460
81000000000000914000001A00000800000C448098003206800006008802A05200000208002420
000888010608C80C273686351A827960A5E01508B98788ECECCE20000208000800004000041000
100000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,9-dihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one"
      },
      {
        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 "5,9-dihydroxy-2,2-dimethyl-6-pyrano[3,2-b]xanthenone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,9-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,9-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,2-dimethyl-5,9-bis(oxidanyl)pyrano[3,2-b]xanthen-6-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,9-dihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H14O5/c1-18(2)6-5-11-13(23-18)8-14-15(17(11)21
)16(20)10-4-3-9(19)7-12(10)22-14/h3-8,19,21H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "XCYFDMOOTOIGNY-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 37, 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 "310.08412354"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H14O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "310.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C=C4)O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C=C4)O)C"
      },
      {
        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 { 76, 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 "310.08412354"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}