PC-Compounds ::= {
  {
    id {
      id cid 103005
    },
    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,
        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,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17
      },
      aid2 {
        15,
        45,
        5,
        6,
        7,
        18,
        4,
        7,
        8,
        19,
        6,
        10,
        11,
        8,
        9,
        20,
        12,
        21,
        22,
        23,
        24,
        25,
        13,
        14,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        15,
        36,
        37,
        16,
        38,
        39,
        17,
        40,
        17,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 5,
        top 6,
        bottom 7,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 4,
        top 7,
        bottom 8,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 2,
        top 8,
        bottom 9,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 2,
        top 4,
        bottom 12,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 13,
        bottom 14,
        below 26,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 13,
        bottom 17,
        below 40,
        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
        },
        conformers {
          {
            x {
              { 2262, 10, -3 },
              { 64723, 10, -4 },
              { 67312, 10, -4 },
              { 81301, 10, -4 },
              { 50996, 10, -4 },
              { 78713, 10, -4 },
              { 59946, 10, -4 },
              { 47576, 10, -4 },
              { 4677, 10, -3 },
              { 91246, 10, -4 },
              { 85368, 10, -4 },
              { 83713, 10, -4 },
              { 36808, 10, -4 },
              { 52506, 10, -4 },
              { 32582, 10, -4 },
              { 4828, 10, -3 },
              { 38318, 10, -4 },
              { 64904, 10, -4 },
              { 67171, 10, -4 },
              { 44802, 10, -4 },
              { 74728, 10, -4 },
              { 63124, 10, -4 },
              { 53814, 10, -4 },
              { 45633, 10, -4 },
              { 41719, 10, -4 },
              { 52947, 10, -4 },
              { 90598, 10, -4 },
              { 97412, 10, -4 },
              { 91894, 10, -4 },
              { 91032, 10, -4 },
              { 8789, 10, -3 },
              { 79704, 10, -4 },
              { 78344, 10, -4 },
              { 86813, 10, -4 },
              { 89082, 10, -4 },
              { 37349, 10, -4 },
              { 3082, 10, -3 },
              { 57585, 10, -4 },
              { 5689, 10, -3 },
              { 29026, 10, -4 },
              { 4774, 10, -3 },
              { 54269, 10, -4 },
              { 32699, 10, -4 },
              { 39923, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -18978, 10, -4 },
              { 6812, 10, -4 },
              { 16471, 10, -4 },
              { 11383, 10, -4 },
              { 892, 10, -4 },
              { 1724, 10, -4 },
              { 26297, 10, -4 },
              { 10289, 10, -4 },
              { -8171, 10, -4 },
              { 10338, 10, -4 },
              { 20518, 10, -4 },
              { -6936, 10, -4 },
              { -9043, 10, -4 },
              { -16363, 10, -4 },
              { -18106, 10, -4 },
              { -25426, 10, -4 },
              { -26297, 10, -4 },
              { 615, 10, -4 },
              { 10273, 10, -4 },
              { 1162, 10, -4 },
              { -3026, 10, -4 },
              { 31621, 10, -4 },
              { 27217, 10, -4 },
              { 16176, 10, -4 },
              { 8257, 10, -4 },
              { -7631, 10, -4 },
              { 4172, 10, -4 },
              { 969, 10, -3 },
              { 16504, 10, -4 },
              { 17997, 10, -4 },
              { 26183, 10, -4 },
              { 2304, 10, -3 },
              { -10036, 10, -4 },
              { -12306, 10, -4 },
              { -3836, 10, -4 },
              { -2866, 10, -4 },
              { -7438, 10, -4 },
              { -19919, 10, -4 },
              { -11979, 10, -4 },
              { -13027, 10, -4 },
              { -31602, 10, -4 },
              { -2703, 10, -3 },
              { -28918, 10, -4 },
              { -32286, 10, -4 },
              { -24597, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy,
                wavy,
                wavy
              },
              aid1 {
                2,
                3,
                5,
                6,
                9,
                15
              },
              aid2 {
                7,
                7,
                8,
                12,
                14,
                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 { 296, 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 1
      },
      {
        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 '00000371E07820000000000000000000000000000001830000003060
00000000000000000000001A00000800000F14A080020200000002000000000000000000000000
0000000000000000100200000000400004000000000180C0F00F80000000000000008000060000
200001000008000000'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 "3-(5,5,6-trimethylnorbornan-2-yl)cyclohexanol"
      },
      {
        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 "3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)-1-cyclohexanol"
      },
      {
        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 "3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-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 "3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-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 "3-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-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 "3-(5,5,6-trimethylnorbornan-2-yl)cyclohexanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-
13(17)7-11/h10-15,17H,4-9H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BWVZAZPLUTUBKD-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 { 46, 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 "236.214015512"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H28O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "236.39"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1C2CC(C1(C)C)CC2C3CCCC(C3)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1C2CC(C1(C)C)CC2C3CCCC(C3)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 "236.214015512"
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 6,
      atom-chiral-def 0,
      atom-chiral-undef 6,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}