PC-Compounds ::= {
  {
    id {
      id cid 10586
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        3,
        32,
        3,
        4,
        5,
        17,
        6,
        8,
        7,
        18,
        19,
        10,
        20,
        21,
        11,
        22,
        23,
        9,
        24,
        25,
        26,
        27,
        28,
        10,
        12,
        29,
        13,
        30,
        31,
        33,
        34,
        35,
        14,
        36,
        15,
        16,
        37,
        38,
        39,
        40,
        41,
        42
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 4,
        bottom 5,
        below 17,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 1,
        top 2,
        bottom 6,
        below 8,
        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
        },
        conformers {
          {
            x {
              { 4, 10, 0 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 2134, 10, -3 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 2134, 10, -3 },
              { 2, 10, 0 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 4732, 10, -3 },
              { 55981, 10, -4 },
              { 35369, 10, -4 },
              { 19219, 10, -4 },
              { 15234, 10, -4 },
              { 44766, 10, -4 },
              { 40781, 10, -4 },
              { 2788, 10, -3 },
              { 23894, 10, -4 },
              { 15234, 10, -4 },
              { 19219, 10, -4 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 4403, 10, -3 },
              { 40781, 10, -4 },
              { 44766, 10, -4 },
              { 431, 10, -2 },
              { 238, 10, -2 },
              { 3, 10, 0 },
              { 362, 10, -2 },
              { 33291, 10, -4 },
              { 5352, 10, -3 },
              { 4732, 10, -3 },
              { 4112, 10, -3 },
              { 52881, 10, -4 },
              { 6135, 10, -3 },
              { 59081, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { -1, 10, 0 },
              { 0, 10, 0 },
              { -15, 10, -1 },
              { -15, 10, -1 },
              { 1, 10, 0 },
              { -25, 10, -1 },
              { 0, 10, 0 },
              { -3, 10, 0 },
              { -25, 10, -1 },
              { 15, 10, -1 },
              { -4, 10, 0 },
              { 25, 10, -1 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { 25, 10, -1 },
              { -69, 10, -2 },
              { -9174, 10, -4 },
              { -16077, 10, -4 },
              { -16077, 10, -4 },
              { -9174, 10, -4 },
              { 15826, 10, -4 },
              { 8923, 10, -4 },
              { -23923, 10, -4 },
              { -30826, 10, -4 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { -62, 10, -2 },
              { -281, 10, -2 },
              { 9174, 10, -4 },
              { 16077, 10, -4 },
              { 5369, 10, -4 },
              { -4, 10, 0 },
              { -462, 10, -2 },
              { -4, 10, 0 },
              { 281, 10, -2 },
              { 4, 10, 0 },
              { 462, 10, -2 },
              { 4, 10, 0 },
              { 19631, 10, -4 },
              { 219, 10, -2 },
              { 30369, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy
              },
              aid1 {
                2,
                3
              },
              aid2 {
                4,
                1
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 284, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371E07020000000000000000000000000000000000000002000
00000000000000000000001A00000800000D448080000200000002008002204200000000002000
0000080000000800000200010000400004800008000380C0C00E80000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "6-methyl-2-(4-methyl-1-cyclohex-3-enyl)-5-hepten-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-1
4/h6-7,14,16H,5,8-11H2,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RGZSQWQPBWRIAQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 38, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "222.198365449"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H26O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "222.37"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CCC(CC1)C(C)(CCC=C(C)C)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CCC(CC1)C(C)(CCC=C(C)C)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 202, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "222.198365449"
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}