PC-Compounds ::= {
  {
    id {
      id cid 70637290
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        10,
        15,
        8,
        42,
        16,
        47,
        16,
        22,
        23,
        22,
        11,
        12,
        13,
        25,
        9,
        10,
        26,
        14,
        27,
        28,
        29,
        30,
        16,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        17,
        18,
        20,
        43,
        21,
        44,
        20,
        21,
        22,
        45,
        46,
        24,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 9,
        bottom 10,
        below 26,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 827, 10, -2 },
              { 6538, 10, -3 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 9136, 10, -3 },
              { 7404, 10, -3 },
              { 1403, 10, -3 },
              { 7404, 10, -3 },
              { 827, 10, -2 },
              { 7404, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 827, 10, -2 },
              { 827, 10, -2 },
              { 3135, 10, -3 },
              { 9136, 10, -3 },
              { 7404, 10, -3 },
              { 827, 10, -2 },
              { 9136, 10, -3 },
              { 7404, 10, -3 },
              { 827, 10, -2 },
              { 9136, 10, -3 },
              { 100021, 10, -4 },
              { 866, 10, -3 },
              { 7404, 10, -3 },
              { 88806, 10, -4 },
              { 84821, 10, -4 },
              { 7192, 10, -3 },
              { 67934, 10, -4 },
              { 26675, 10, -4 },
              { 18705, 10, -4 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 783, 10, -3 },
              { 1403, 10, -3 },
              { 2023, 10, -3 },
              { 765, 10, -2 },
              { 827, 10, -2 },
              { 889, 10, -2 },
              { 6538, 10, -3 },
              { 9673, 10, -3 },
              { 68671, 10, -4 },
              { 9673, 10, -3 },
              { 68671, 10, -4 },
              { 4538, 10, -3 },
              { 8924, 10, -3 },
              { 85255, 10, -4 },
              { 103121, 10, -4 },
              { 10539, 10, -3 },
              { 96921, 10, -4 }
            },
            y {
              { 362, 10, -2 },
              { 162, 10, -2 },
              { 587, 10, -2 },
              { 437, 10, -2 },
              { 812, 10, -2 },
              { 812, 10, -2 },
              { 537, 10, -2 },
              { 212, 10, -2 },
              { 162, 10, -2 },
              { 312, 10, -2 },
              { 587, 10, -2 },
              { 587, 10, -2 },
              { 437, 10, -2 },
              { 62, 10, -2 },
              { 462, 10, -2 },
              { 537, 10, -2 },
              { 512, 10, -2 },
              { 512, 10, -2 },
              { 662, 10, -2 },
              { 612, 10, -2 },
              { 612, 10, -2 },
              { 762, 10, -2 },
              { 912, 10, -2 },
              { 962, 10, -2 },
              { 506, 10, -2 },
              { 15, 10, -1 },
              { 15123, 10, -4 },
              { 22026, 10, -4 },
              { 37026, 10, -4 },
              { 30123, 10, -4 },
              { 6345, 10, -3 },
              { 6345, 10, -3 },
              { 64069, 10, -4 },
              { 618, 10, -2 },
              { 53331, 10, -4 },
              { 437, 10, -2 },
              { 375, 10, -2 },
              { 437, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 1, 10, 0 },
              { 481, 10, -2 },
              { 481, 10, -2 },
              { 643, 10, -2 },
              { 643, 10, -2 },
              { 556, 10, -2 },
              { 97026, 10, -4 },
              { 90123, 10, -4 },
              { 90831, 10, -4 },
              { 993, 10, -2 },
              { 101569, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                15,
                15,
                17,
                18,
                19,
                19
              },
              aid2 {
                2,
                17,
                18,
                20,
                21,
                20,
                21
              }
            }
          }
        }
      }
    },
    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 { 288, 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 6
      },
      {
        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 2
      },
      {
        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 9
      },
      {
        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 '00000371E07838000000000000000000000000000000000000003000
00000000000000010000001A00000800000D14A09802320E80000600880220D208000208002420
000888010608C80D363284351A827920A4C0110BA98788EC2CCE20000000000000004000000000
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 "ethyl 4-(2-hydroxybutoxy)benzoate;3-methylbutanoic acid"
      },
      {
        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-(2-hydroxybutoxy)benzoic acid ethyl
 ester;3-methylbutanoic acid"
      },
      {
        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-(2-hydroxybutoxy)benzoate;3-methylbutanoic acid"
      },
      {
        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-(2-hydroxybutoxy)benzoate;3-methylbutanoic acid"
      },
      {
        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-(2-oxidanylbutoxy)benzoate;3-methylbutanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(2-hydroxybutoxy)benzoic acid ethyl
 ester;3-methylbutyric acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C13H18O4.C5H10O2/c1-3-11(14)9-17-12-7-5-10(6-8-12
)13(15)16-4-2;1-4(2)3-5(6)7/h5-8,11,14H,3-4,9H2,1-2H3;4H,3H2,1-2H3,(H,6,7)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "DVKNQMCGCSFWRL-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "340.18858861"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H28O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "340.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(COC1=CC=C(C=C1)C(=O)OCC)O.CC(C)CC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(COC1=CC=C(C=C1)C(=O)OCC)O.CC(C)CC(=O)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 { 931, 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 "340.18858861"
      }
    },
    count {
      heavy-atom 24,
      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 2,
      tautomers -1
    }
  }
}