PC-Compounds ::= {
  {
    id {
      id cid 59098234
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        18,
        19,
        19,
        19
      },
      aid2 {
        10,
        17,
        11,
        30,
        16,
        18,
        17,
        18,
        7,
        8,
        12,
        9,
        20,
        21,
        10,
        11,
        14,
        22,
        23,
        13,
        15,
        17,
        24,
        16,
        25,
        26,
        27,
        28,
        16,
        29,
        19,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 72241, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 89942, 10, -4 },
              { 2866, 10, -3 },
              { 72241, 10, -4 },
              { 72125, 10, -4 },
              { 63301, 10, -4 },
              { 80727, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 81301, 10, -4 },
              { 54641, 10, -4 },
              { 80611, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 81301, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 69937, 10, -4 },
              { 66032, 10, -4 },
              { 82915, 10, -4 },
              { 8682, 10, -3 },
              { 86659, 10, -4 },
              { 54641, 10, -4 },
              { 86811, 10, -4 },
              { 8054, 10, -3 },
              { 74412, 10, -4 },
              { 40611, 10, -4 },
              { 49272, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { -22896, 10, -4 },
              { 7451, 10, -4 },
              { -22549, 10, -4 },
              { -22791, 10, -4 },
              { -7549, 10, -4 },
              { -2203, 10, -4 },
              { 7797, 10, -4 },
              { -7549, 10, -4 },
              { 12896, 10, -4 },
              { -17549, 10, -4 },
              { -2549, 10, -4 },
              { -7341, 10, -4 },
              { -22549, 10, -4 },
              { 22896, 10, -4 },
              { -7549, 10, -4 },
              { -17549, 10, -4 },
              { -17757, 10, -4 },
              { -17549, 10, -4 },
              { -22549, 10, -4 },
              { 13598, 10, -4 },
              { 665, 10, -3 },
              { 7095, 10, -4 },
              { 14044, 10, -4 },
              { -422, 10, -3 },
              { -28749, 10, -4 },
              { 22968, 10, -4 },
              { 29095, 10, -4 },
              { 22824, 10, -4 },
              { -4449, 10, -4 },
              { 10551, 10, -4 },
              { -1718, 10, -3 },
              { -25649, 10, -4 },
              { -27919, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                8,
                8,
                10,
                11,
                12,
                13,
                15
              },
              aid2 {
                10,
                17,
                8,
                12,
                10,
                11,
                13,
                15,
                17,
                16,
                16
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 401, 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 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 4
      },
      {
        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 '00000371C07038000000000000000000000000000000000000003040
00000000000000810000001A00000800000C04809800320E80000600880220D208000208002020
000088000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000
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-hydroxy-2-oxo-4-propyl-chromen-7-yl) acetate"
      },
      {
        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 "acetic acid (5-hydroxy-2-oxo-4-propyl-1-benzopyran-7-yl)
 ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(5-hydroxy-2-oxo-4-propylchromen-7-yl) acetate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(5-hydroxy-2-oxo-4-propylchromen-7-yl) acetate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(5-oxidanyl-2-oxidanylidene-4-propyl-chromen-7-yl)
 ethanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "acetic acid (5-hydroxy-2-keto-4-propyl-chromen-7-yl) ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H14O5/c1-3-4-9-5-13(17)19-12-7-10(18-8(2)15)6-
11(16)14(9)12/h5-7,16H,3-4H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "IVYUKSMVTPTTMR-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 { 22, 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 "262.08412354"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H14O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "262.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=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 { 728, 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 "262.08412354"
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}