PC-Compound ::= {
  id {
    id cid 16666
  },
  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
    },
    element {
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11
    },
    aid2 {
      3,
      31,
      3,
      4,
      8,
      12,
      6,
      13,
      7,
      14,
      15,
      6,
      7,
      9,
      16,
      17,
      18,
      19,
      20,
      10,
      11,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30
    },
    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
    }
  },
  stereo {
    tetrahedral {
      center 2,
      above 3,
      top 4,
      bottom 8,
      below 12,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 3,
      above 1,
      top 2,
      bottom 6,
      below 13,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 5,
      above 6,
      top 7,
      bottom 9,
      below 16,
      parity clockwise,
      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
      },
      conformers {
        {
          x {
            { 25369, 10, -4 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 48059, 10, -4 },
            { 3403, 10, -3 },
            { 57456, 10, -4 },
            { 53471, 10, -4 },
            { 48059, 10, -4 },
            { 27924, 10, -4 },
            { 31909, 10, -4 },
            { 53471, 10, -4 },
            { 57456, 10, -4 },
            { 4269, 10, -3 },
            { 3649, 10, -3 },
            { 4269, 10, -3 },
            { 4889, 10, -3 },
            { 5445, 10, -3 },
            { 5672, 10, -3 },
            { 4825, 10, -3 },
            { 3713, 10, -3 },
            { 2866, 10, -3 },
            { 3093, 10, -3 },
            { 2, 10, 0 }
          },
          y {
            { 75, 10, -2 },
            { 75, 10, -2 },
            { 25, 10, -2 },
            { 25, 10, -2 },
            { -125, 10, -2 },
            { -75, 10, -2 },
            { -75, 10, -2 },
            { 175, 10, -2 },
            { -225, 10, -2 },
            { 225, 10, -2 },
            { 225, 10, -2 },
            { 106, 10, -2 },
            { 87, 10, -2 },
            { 1423, 10, -4 },
            { 8326, 10, -4 },
            { -156, 10, -2 },
            { -6423, 10, -4 },
            { -13326, 10, -4 },
            { -13326, 10, -4 },
            { -6423, 10, -4 },
            { 237, 10, -2 },
            { -225, 10, -2 },
            { -287, 10, -2 },
            { -225, 10, -2 },
            { 17131, 10, -4 },
            { 256, 10, -2 },
            { 27869, 10, -4 },
            { 27869, 10, -4 },
            { 256, 10, -2 },
            { 17131, 10, -4 },
            { 44, 10, -2 }
          },
          style {
            annotation {
              wedge-down,
              wedge-up,
              wedge-up
            },
            aid1 {
              2,
              3,
              5
            },
            aid2 {
              8,
              1,
              9
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 12, 10, 1 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371E0702000000000000000000000000000000000000000300000
000000000000000000001A00000800000D14A08002020000000200000000000000000000000000
00000000000000100200000000400004000000000180C0F00E8000000000000000800002000010
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanol"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(1R,2S,5R)-5-methyl-2-propan-2-yl-1-cyclohexanol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexan-1-ol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanol"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3
H3/t8-,9+,10-/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "NOOLISFMXDJSKH-KXUCPTDWSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 3, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 156151415, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C10H20O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 1562652, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1CCC(C(C1)O)C(C)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 202, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 156151415, 10, -6 }
    }
  },
  count {
    heavy-atom 11,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}