PC-Compounds ::= {
  {
    id {
      id cid 119199
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18
      },
      aid2 {
        5,
        10,
        12,
        30,
        10,
        19,
        31,
        6,
        8,
        20,
        7,
        21,
        22,
        9,
        11,
        13,
        14,
        10,
        12,
        15,
        23,
        16,
        17,
        24,
        18,
        25,
        16,
        26,
        27,
        19,
        28,
        19,
        29
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 8,
        below 20,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 55321, 10, -4 },
              { 29176, 10, -4 },
              { 4666, 10, -3 },
              { 89962, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 55321, 10, -4 },
              { 50646, 10, -4 },
              { 42675, 10, -4 },
              { 29132, 10, -4 },
              { 72641, 10, -4 },
              { 58612, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 86671, 10, -4 },
              { 72641, 10, -4 },
              { 23843, 10, -4 },
              { 95331, 10, -4 }
            },
            y {
              { -5746, 10, -4 },
              { -21092, 10, -4 },
              { -20746, 10, -4 },
              { 24254, 10, -4 },
              { 4254, 10, -4 },
              { 9254, 10, -4 },
              { 4254, 10, -4 },
              { 9254, 10, -4 },
              { -5746, 10, -4 },
              { -10746, 10, -4 },
              { 9601, 10, -4 },
              { -11093, 10, -4 },
              { 4254, 10, -4 },
              { 19254, 10, -4 },
              { 4462, 10, -4 },
              { -5954, 10, -4 },
              { 9254, 10, -4 },
              { 24254, 10, -4 },
              { 19254, 10, -4 },
              { 10454, 10, -4 },
              { 14003, 10, -4 },
              { 14003, 10, -4 },
              { 158, 10, -2 },
              { -1946, 10, -4 },
              { 22354, 10, -4 },
              { 7583, 10, -4 },
              { -9075, 10, -4 },
              { 6154, 10, -4 },
              { 30454, 10, -4 },
              { -24254, 10, -4 },
              { 21154, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                7,
                7,
                8,
                8,
                9,
                11,
                12,
                13,
                14,
                15,
                17,
                18
              },
              aid2 {
                8,
                9,
                11,
                13,
                14,
                12,
                15,
                16,
                17,
                18,
                16,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 335, 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 4
      },
      {
        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 2
      },
      {
        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 1
      },
      {
        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 '00000371C07038000000000000000000000000000000000000003460
80000000000000914000001A00000800000C14A09802300E80000600880220D208000200002420
000888010608C808273682351A82714025E01108B90788ECFCCEA0000100001800004000020000
300000000000000000'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 "8-hydroxy-3-(4-hydroxyphenyl)isochroman-1-one"
      },
      {
        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 "8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-
1-one"
      },
      {
        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 "8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one"
      },
      {
        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 "8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one"
      },
      {
        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 "3-(4-hydroxyphenyl)-8-oxidanyl-3,4-dihydroisochromen-1-one"
      },
      {
        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 "8-hydroxy-3-(4-hydroxyphenyl)isochroman-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)
14(10)15(18)19-13/h1-7,13,16-17H,8H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DGKDFNDHPXVXHW-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 { 32, 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 "256.07355886"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H12O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "256.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)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 { 668, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "256.07355886"
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}