PC-Compounds ::= {
  {
    id {
      id cid 70799071
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        12,
        42,
        16,
        43,
        4,
        6,
        9,
        20,
        5,
        11,
        21,
        13,
        14,
        22,
        8,
        12,
        8,
        10,
        15,
        23,
        16,
        10,
        24,
        17,
        25,
        26,
        27,
        18,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        19,
        37,
        38,
        39,
        19,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 6,
        bottom 9,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 5,
        bottom 11,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 15,
        below 23,
        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
        },
        conformers {
          {
            x {
              { 54804, 10, -4 },
              { 54804, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 5492, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 5492, 10, -3 },
              { 2, 10, 0 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 31951, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 23291, 10, -4 },
              { 42881, 10, -4 },
              { 5135, 10, -3 },
              { 49081, 10, -4 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 4352, 10, -3 },
              { 3732, 10, -3 },
              { 3112, 10, -3 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 69338, 10, -4 },
              { 69338, 10, -4 },
              { 60138, 10, -4 },
              { 60138, 10, -4 }
            },
            y {
              { -146, 10, -2 },
              { 26092, 10, -4 },
              { -4254, 10, -4 },
              { -14254, 10, -4 },
              { -19254, 10, -4 },
              { 746, 10, -4 },
              { 15746, 10, -4 },
              { 10746, 10, -4 },
              { 746, 10, -4 },
              { 10746, 10, -4 },
              { -19254, 10, -4 },
              { -4601, 10, -4 },
              { -29254, 10, -4 },
              { -14254, 10, -4 },
              { 25746, 10, -4 },
              { 16093, 10, -4 },
              { 15746, 10, -4 },
              { 538, 10, -4 },
              { 10954, 10, -4 },
              { -7354, 10, -4 },
              { -20454, 10, -4 },
              { -13054, 10, -4 },
              { 18846, 10, -4 },
              { -2354, 10, -4 },
              { -24623, 10, -4 },
              { -22354, 10, -4 },
              { -13885, 10, -4 },
              { -29254, 10, -4 },
              { -35454, 10, -4 },
              { -29254, 10, -4 },
              { -8885, 10, -4 },
              { -11154, 10, -4 },
              { -19623, 10, -4 },
              { 25746, 10, -4 },
              { 31946, 10, -4 },
              { 25746, 10, -4 },
              { 21115, 10, -4 },
              { 18846, 10, -4 },
              { 10377, 10, -4 },
              { -2583, 10, -4 },
              { 14075, 10, -4 },
              { -17762, 10, -4 },
              { 29254, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                4,
                6,
                6,
                7,
                8,
                12,
                16,
                18
              },
              aid2 {
                9,
                11,
                8,
                12,
                15,
                16,
                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 { 347, 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 2
      },
      {
        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 2
      },
      {
        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 '00000371E07830000000000000000000000000000000000000003040
00000000000000810000001A00000800000D048098003206800002008002204200000200002020
0008880006088808262282111280700024C011089807C0C0F00E81000100001800000200020000
300000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "8-(1,2-dimethylpropyl)-5,6-dimethyl-5,8-dihydronaphthalene
-1,4-diol"
      },
      {
        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 "5,6-dimethyl-8-(3-methylbutan-2-yl)-5,8-dihydronaphthalene
-1,4-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,6-dimethyl-8-(3-methylbutan-2-yl)-5,8-dihydronaphthalene
-1,4-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,6-dimethyl-8-(3-methylbutan-2-yl)-5,8-dihydronaphthalene
-1,4-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5,6-dimethyl-8-(3-methylbutan-2-yl)-5,8-dihydronaphthalene
-1,4-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "8-(1,2-dimethylpropyl)-5,6-dimethyl-5,8-dihydronaphthalene
-1,4-diol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H24O2/c1-9(2)11(4)13-8-10(3)12(5)16-14(18)6-7-
15(19)17(13)16/h6-9,11-13,18-19H,1-5H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "XUHLPAZLIPECJH-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 { 45, 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 "260.177630004"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H24O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "260.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1C(=CC(C2=C(C=CC(=C12)O)O)C(C)C(C)C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1C(=CC(C2=C(C=CC(=C12)O)O)C(C)C(C)C)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 { 405, 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 "260.177630004"
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}