PC-Compounds ::= {
  {
    id {
      id cid 54687269
    },
    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,
        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,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        16
      },
      aid2 {
        5,
        7,
        10,
        17,
        15,
        31,
        17,
        6,
        8,
        18,
        11,
        19,
        20,
        12,
        13,
        21,
        22,
        23,
        10,
        14,
        15,
        12,
        24,
        25,
        26,
        27,
        14,
        28,
        29,
        16,
        17,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 8,
        below 18,
        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 {
              { 46, 10, -1 },
              { 81301, 10, -4 },
              { 81301, 10, -4 },
              { 98622, 10, -4 },
              { 3732, 10, -3 },
              { 2868, 10, -3 },
              { 54641, 10, -4 },
              { 37282, 10, -4 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 63701, 10, -4 },
              { 54641, 10, -4 },
              { 63701, 10, -4 },
              { 81301, 10, -4 },
              { 89961, 10, -4 },
              { 89961, 10, -4 },
              { 42678, 10, -4 },
              { 24712, 10, -4 },
              { 32683, 10, -4 },
              { 43482, 10, -4 },
              { 37258, 10, -4 },
              { 31082, 10, -4 },
              { 23079, 10, -4 },
              { 14619, 10, -4 },
              { 16921, 10, -4 },
              { 63773, 10, -4 },
              { 49283, 10, -4 },
              { 63773, 10, -4 },
              { 95331, 10, -4 },
              { 8667, 10, -3 }
            },
            y {
              { -16618, 10, -4 },
              { -16377, 10, -4 },
              { 13623, 10, -4 },
              { -16377, 10, -4 },
              { -11652, 10, -4 },
              { -16685, 10, -4 },
              { -11585, 10, -4 },
              { -1652, 10, -4 },
              { -1377, 10, -4 },
              { -11377, 10, -4 },
              { -11718, 10, -4 },
              { -16723, 10, -4 },
              { -1169, 10, -4 },
              { 397, 10, -3 },
              { 3623, 10, -4 },
              { -1377, 10, -4 },
              { -11377, 10, -4 },
              { -8531, 10, -4 },
              { -2145, 10, -3 },
              { -21419, 10, -4 },
              { -1628, 10, -4 },
              { 4548, 10, -4 },
              { -1676, 10, -4 },
              { -6337, 10, -4 },
              { -8639, 10, -4 },
              { -171, 10, -2 },
              { -22923, 10, -4 },
              { 1952, 10, -4 },
              { 1017, 10, -3 },
              { 1723, 10, -4 },
              { 16723, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                7,
                7,
                9,
                9,
                9,
                10,
                13,
                15,
                16
              },
              aid2 {
                10,
                17,
                8,
                12,
                13,
                10,
                14,
                15,
                12,
                14,
                16,
                17
              }
            }
          }
        }
      }
    },
    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 { 323, 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 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 '00000371C07038000000000000000000000000000000000000003040
00000000000000810000001A00000800000C14A09802320E80000600880220D208000208002020
000888000608C80C272284311A827A20A5C01508B90780E02C0E20000008000800004000001000
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 "4-hydroxy-7-sec-butoxy-chromen-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 "7-butan-2-yloxy-4-hydroxy-1-benzopyran-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-butan-2-yloxy-4-hydroxychromen-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 "7-butan-2-yloxy-4-hydroxychromen-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 "7-butan-2-yloxy-4-oxidanyl-chromen-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-7-sec-butoxy-coumarin"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C13H14O4/c1-3-8(2)16-9-4-5-10-11(14)7-13(15)17-12
(10)6-9/h4-8,14H,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 "ZKOSADOYGTXQGV-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 { 26, 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 "234.08920892"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C13H14O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "234.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(C)OC1=CC2=C(C=C1)C(=CC(=O)O2)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(C)OC1=CC2=C(C=C1)C(=CC(=O)O2)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 "234.08920892"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}