PC-Compounds ::= {
  {
    id {
      id cid 69692185
    },
    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
      },
      element {
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18
      },
      aid2 {
        12,
        14,
        9,
        32,
        14,
        5,
        7,
        19,
        20,
        10,
        11,
        8,
        9,
        14,
        8,
        21,
        22,
        13,
        15,
        23,
        16,
        24,
        13,
        18,
        25,
        17,
        26,
        17,
        27,
        28,
        29,
        30,
        31
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 4,
        lbottom 21,
        right 8,
        rtop 6,
        rbottom 22,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 5135, 10, -3 },
              { 25369, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 4269, 10, -3 },
              { 4923, 10, -3 },
              { 45244, 10, -4 },
              { 5672, 10, -3 },
              { 3732, 10, -3 },
              { 68671, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 827, 10, -2 },
              { 68671, 10, -4 },
              { 827, 10, -2 },
              { 3649, 10, -3 },
              { 4269, 10, -3 },
              { 4889, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { -225, 10, -2 },
              { -75, 10, -2 },
              { -75, 10, -2 },
              { 175, 10, -2 },
              { 225, 10, -2 },
              { -75, 10, -2 },
              { 75, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { 175, 10, -2 },
              { 325, 10, -2 },
              { -275, 10, -2 },
              { -225, 10, -2 },
              { -125, 10, -2 },
              { 225, 10, -2 },
              { 375, 10, -2 },
              { 325, 10, -2 },
              { -375, 10, -2 },
              { 23326, 10, -4 },
              { 16423, 10, -4 },
              { 44, 10, -2 },
              { 56, 10, -2 },
              { 113, 10, -2 },
              { 356, 10, -2 },
              { -256, 10, -2 },
              { 194, 10, -2 },
              { 437, 10, -2 },
              { 356, 10, -2 },
              { -375, 10, -2 },
              { -437, 10, -2 },
              { -375, 10, -2 },
              { -106, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                6,
                6,
                7,
                9,
                10,
                11,
                12,
                15,
                16
              },
              aid2 {
                12,
                14,
                10,
                11,
                9,
                14,
                8,
                13,
                15,
                16,
                13,
                17,
                17
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 41, 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 3
      },
      {
        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 '00000371C07030000000000000000000000000000000000000003040
00000000000000010000001A00000800000C04809800320880000600880220D208000208002020
000888010000C808242280311082300020C00008B9070080800E00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-hydroxy-6-methyl-3-(3-phenylprop-1-enyl)pyran-2-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 "4-hydroxy-6-methyl-3-(3-phenylprop-1-enyl)-2-pyranone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-hydroxy-6-methyl-3-(3-phenylprop-1-enyl)pyran-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-hydroxy-6-methyl-3-(3-phenylprop-1-enyl)pyran-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-methyl-4-oxidanyl-3-(3-phenylprop-1-enyl)pyran-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-hydroxy-6-methyl-3-(3-phenylprop-1-enyl)pyran-2-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/C15H14O3/c1-11-10-14(16)13(15(17)18-11)9-5-8-12-6
-3-2-4-7-12/h2-7,9-10,16H,8H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "VSSWUHOSVOVUBY-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 { 31, 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 "242.094294304"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C15H14O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "242.27"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC(=C(C(=O)O1)C=CCC2=CC=CC=C2)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC(=C(C(=O)O1)C=CCC2=CC=CC=C2)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 { 465, 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 "242.094294304"
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}