PC-Compounds ::= {
  {
    id {
      id cid 71541125
    },
    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,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        10,
        13,
        18,
        40,
        13,
        21,
        22,
        21,
        7,
        8,
        13,
        11,
        24,
        25,
        9,
        17,
        10,
        15,
        12,
        14,
        26,
        27,
        16,
        18,
        21,
        28,
        29,
        19,
        30,
        20,
        31,
        32,
        33,
        34,
        35,
        19,
        36,
        37,
        38,
        39,
        23,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 60682, 10, -4 },
              { 25381, 10, -4 },
              { 78003, 10, -4 },
              { 112644, 10, -4 },
              { 103984, 10, -4 },
              { 69343, 10, -4 },
              { 78003, 10, -4 },
              { 60682, 10, -4 },
              { 52022, 10, -4 },
              { 52022, 10, -4 },
              { 86663, 10, -4 },
              { 43083, 10, -4 },
              { 69343, 10, -4 },
              { 95323, 10, -4 },
              { 43083, 10, -4 },
              { 43198, 10, -4 },
              { 60682, 10, -4 },
              { 34022, 10, -4 },
              { 34022, 10, -4 },
              { 34597, 10, -4 },
              { 103984, 10, -4 },
              { 121304, 10, -4 },
              { 129965, 10, -4 },
              { 81988, 10, -4 },
              { 74018, 10, -4 },
              { 82678, 10, -4 },
              { 90649, 10, -4 },
              { 99309, 10, -4 },
              { 91338, 10, -4 },
              { 43154, 10, -4 },
              { 45386, 10, -4 },
              { 49291, 10, -4 },
              { 66882, 10, -4 },
              { 60682, 10, -4 },
              { 54482, 10, -4 },
              { 28665, 10, -4 },
              { 31435, 10, -4 },
              { 29263, 10, -4 },
              { 37758, 10, -4 },
              { 2, 10, 0 },
              { 117319, 10, -4 },
              { 12529, 10, -3 },
              { 133065, 10, -4 },
              { 135334, 10, -4 },
              { 126865, 10, -4 }
            },
            y {
              { -7277, 10, -4 },
              { -7519, 10, -4 },
              { -7277, 10, -4 },
              { 12723, 10, -4 },
              { -2277, 10, -4 },
              { 7723, 10, -4 },
              { 12723, 10, -4 },
              { 12723, 10, -4 },
              { 7723, 10, -4 },
              { -2277, 10, -4 },
              { 7723, 10, -4 },
              { -7624, 10, -4 },
              { -2277, 10, -4 },
              { 12723, 10, -4 },
              { 1307, 10, -3 },
              { -17623, 10, -4 },
              { 22723, 10, -4 },
              { -2485, 10, -4 },
              { 7931, 10, -4 },
              { -22723, 10, -4 },
              { 7723, 10, -4 },
              { 7723, 10, -4 },
              { 12723, 10, -4 },
              { 17472, 10, -4 },
              { 17472, 10, -4 },
              { 2973, 10, -4 },
              { 2973, 10, -4 },
              { 17472, 10, -4 },
              { 17472, 10, -4 },
              { 19269, 10, -4 },
              { -23424, 10, -4 },
              { -16476, 10, -4 },
              { 22723, 10, -4 },
              { 28923, 10, -4 },
              { 22723, 10, -4 },
              { 11052, 10, -4 },
              { -1739, 10, -3 },
              { -25885, 10, -4 },
              { -28056, 10, -4 },
              { -4439, 10, -4 },
              { 2973, 10, -4 },
              { 2973, 10, -4 },
              { 7354, 10, -4 },
              { 15823, 10, -4 },
              { 18092, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                8,
                9,
                9,
                10,
                12,
                15,
                18
              },
              aid2 {
                10,
                13,
                8,
                13,
                9,
                10,
                15,
                12,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 482, 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 7
      },
      {
        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 '00000371E07838000000000000000000000000000000000000003040
00000000000000810000001A00000800000C04A09802320E80000600880220D208000208002020
000888010608C80C273286301A827A20A5C01508B90788E8EC0E20000208000800004000041000
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 "ethyl
 4-(8-ethyl-7-hydroxy-4-methyl-2-oxo-chromen-3-yl)butanoate"
      },
      {
        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-(8-ethyl-7-hydroxy-4-methyl-2-oxo-1-benzopyran-3-yl)buta
noic acid ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 4-(8-ethyl-7-hydroxy-4-methyl-2-oxochromen-3-yl)butanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 4-(8-ethyl-7-hydroxy-4-methyl-2-oxochromen-3-yl)butanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 4-(8-ethyl-4-methyl-7-oxidanyl-2-oxidanylidene-chromen-3-yl)butanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(8-ethyl-7-hydroxy-2-keto-4-methyl-chromen-3-yl)butyric
 acid ethyl 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/C18H22O5/c1-4-12-15(19)10-9-13-11(3)14(18(21)23-1
7(12)13)7-6-8-16(20)22-5-2/h9-10,19H,4-8H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "UICXESKRHYQRQW-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 "318.14672380"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H22O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "318.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC1=C(C=CC2=C1OC(=O)C(=C2C)CCCC(=O)OCC)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC1=C(C=CC2=C1OC(=O)C(=C2C)CCCC(=O)OCC)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 { 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 "318.14672380"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}