PC-Compounds ::= {
  {
    id {
      id cid 70608248
    },
    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
      },
      element {
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        7,
        9,
        10,
        18,
        8,
        14,
        38,
        7,
        8,
        10,
        8,
        9,
        11,
        12,
        15,
        13,
        16,
        17,
        14,
        23,
        14,
        24,
        25,
        26,
        27,
        19,
        28,
        20,
        29,
        22,
        30,
        31,
        21,
        32,
        21,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 55301, 10, -4 },
              { 37817, 10, -4 },
              { 55301, 10, -4 },
              { 2, 10, 0 },
              { 46641, 10, -4 },
              { 63961, 10, -4 },
              { 46641, 10, -4 },
              { 55301, 10, -4 },
              { 63961, 10, -4 },
              { 37702, 10, -4 },
              { 72622, 10, -4 },
              { 37702, 10, -4 },
              { 28641, 10, -4 },
              { 28641, 10, -4 },
              { 72622, 10, -4 },
              { 81282, 10, -4 },
              { 72622, 10, -4 },
              { 29215, 10, -4 },
              { 89942, 10, -4 },
              { 81282, 10, -4 },
              { 89942, 10, -4 },
              { 29331, 10, -4 },
              { 37773, 10, -4 },
              { 23284, 10, -4 },
              { 69522, 10, -4 },
              { 77991, 10, -4 },
              { 75722, 10, -4 },
              { 81282, 10, -4 },
              { 67252, 10, -4 },
              { 23122, 10, -4 },
              { 27028, 10, -4 },
              { 95312, 10, -4 },
              { 81282, 10, -4 },
              { 95312, 10, -4 },
              { 35531, 10, -4 },
              { 29403, 10, -4 },
              { 23131, 10, -4 },
              { 20024, 10, -4 }
            },
            y {
              { -19502, 10, -4 },
              { 10844, 10, -4 },
              { 10498, 10, -4 },
              { -19743, 10, -4 },
              { -4502, 10, -4 },
              { -4502, 10, -4 },
              { -14502, 10, -4 },
              { 498, 10, -4 },
              { -14502, 10, -4 },
              { 845, 10, -4 },
              { 498, 10, -4 },
              { -19848, 10, -4 },
              { -4294, 10, -4 },
              { -1471, 10, -3 },
              { -19502, 10, -4 },
              { -4502, 10, -4 },
              { 10498, 10, -4 },
              { 15944, 10, -4 },
              { 498, 10, -4 },
              { 15498, 10, -4 },
              { 10498, 10, -4 },
              { 25943, 10, -4 },
              { -26048, 10, -4 },
              { -1173, 10, -4 },
              { -24871, 10, -4 },
              { -22602, 10, -4 },
              { -14132, 10, -4 },
              { -10702, 10, -4 },
              { 13598, 10, -4 },
              { 17091, 10, -4 },
              { 10143, 10, -4 },
              { -2602, 10, -4 },
              { 21698, 10, -4 },
              { 13598, 10, -4 },
              { 25872, 10, -4 },
              { 32143, 10, -4 },
              { 26015, 10, -4 },
              { -25943, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                5,
                6,
                6,
                7,
                10,
                11,
                11,
                12,
                13,
                16,
                17,
                19,
                20
              },
              aid2 {
                7,
                9,
                7,
                8,
                10,
                8,
                9,
                12,
                13,
                16,
                17,
                14,
                14,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 45, 10, 1 }
      },
      {
        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 4
      },
      {
        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 1
      },
      {
        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 3
      },
      {
        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 '00000371E07838000000000000000000000000000000000000003060
80000000000000814000001A00000800000C04A098023206800006008802A05200000208002420
000888010608C80C273686351A827960A5E01508B90788ECFCCE20000008000800004000001000
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-ethoxy-7-hydroxy-2-methyl-3-phenyl-chromen-4-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-ethoxy-7-hydroxy-2-methyl-3-phenyl-1-benzopyran-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-ethoxy-7-hydroxy-2-methyl-3-phenylchromen-4-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-ethoxy-7-hydroxy-2-methyl-3-phenylchromen-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-ethoxy-2-methyl-7-oxidanyl-3-phenyl-chromen-4-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-ethoxy-7-hydroxy-2-methyl-3-phenyl-chromone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H16O4/c1-3-21-14-9-13(19)10-15-17(14)18(20)16(
11(2)22-15)12-7-5-4-6-8-12/h4-10,19H,3H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "KNQLSKFBFSUMEU-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 { 35, 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 "296.10485899"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H16O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "296.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC1=CC(=CC2=C1C(=O)C(=C(O2)C)C3=CC=CC=C3)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC1=CC(=CC2=C1C(=O)C(=C(O2)C)C3=CC=CC=C3)O"
      },
      {
        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 { 558, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "296.10485899"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}