PC-Compounds ::= {
  {
    id {
      id cid 54541619
    },
    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
      },
      element {
        o,
        o,
        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
      },
      isotope {
        {
          aid 14,
          value 2
        },
        {
          aid 15,
          value 2
        },
        {
          aid 16,
          value 2
        },
        {
          aid 17,
          value 2
        },
        {
          aid 18,
          value 2
        },
        {
          aid 19,
          value 2
        },
        {
          aid 20,
          value 2
        },
        {
          aid 21,
          value 2
        },
        {
          aid 22,
          value 2
        },
        {
          aid 23,
          value 2
        },
        {
          aid 24,
          value 2
        },
        {
          aid 25,
          value 2
        },
        {
          aid 26,
          value 2
        },
        {
          aid 27,
          value 2
        },
        {
          aid 28,
          value 2
        },
        {
          aid 29,
          value 2
        },
        {
          aid 30,
          value 2
        },
        {
          aid 31,
          value 2
        },
        {
          aid 32,
          value 2
        },
        {
          aid 33,
          value 2
        },
        {
          aid 34,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12
      },
      aid2 {
        13,
        35,
        13,
        4,
        5,
        14,
        15,
        6,
        16,
        17,
        7,
        18,
        19,
        8,
        20,
        21,
        9,
        22,
        23,
        10,
        24,
        25,
        11,
        26,
        27,
        12,
        28,
        29,
        13,
        30,
        31,
        32,
        33,
        34
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 68671, 10, -4 },
              { 94651, 10, -4 },
              { 6001, 10, -3 },
              { 103312, 10, -4 },
              { 5135, 10, -3 },
              { 111972, 10, -4 },
              { 4269, 10, -3 },
              { 120632, 10, -4 },
              { 3403, 10, -3 },
              { 80431, 10, -4 },
              { 74231, 10, -4 },
              { 89091, 10, -4 },
              { 82891, 10, -4 },
              { 71771, 10, -4 },
              { 65571, 10, -4 },
              { 97751, 10, -4 },
              { 91551, 10, -4 },
              { 6311, 10, -3 },
              { 5691, 10, -3 },
              { 106412, 10, -4 },
              { 100212, 10, -4 },
              { 5445, 10, -3 },
              { 4825, 10, -3 },
              { 115072, 10, -4 },
              { 108872, 10, -4 },
              { 4579, 10, -3 },
              { 3959, 10, -3 },
              { 126002, 10, -4 },
              { 123732, 10, -4 },
              { 117532, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -17685, 10, -4 },
              { -32685, 10, -4 },
              { 2315, 10, -4 },
              { 7315, 10, -4 },
              { -2685, 10, -4 },
              { 12315, 10, -4 },
              { -7685, 10, -4 },
              { 17315, 10, -4 },
              { -12685, 10, -4 },
              { 22315, 10, -4 },
              { -17685, 10, -4 },
              { 27315, 10, -4 },
              { -22685, 10, -4 },
              { -3054, 10, -4 },
              { 7685, 10, -4 },
              { 1946, 10, -4 },
              { 12685, 10, -4 },
              { -8054, 10, -4 },
              { 2685, 10, -4 },
              { 6946, 10, -4 },
              { 17685, 10, -4 },
              { -13054, 10, -4 },
              { -2315, 10, -4 },
              { 11946, 10, -4 },
              { 22685, 10, -4 },
              { -18054, 10, -4 },
              { -7315, 10, -4 },
              { 16946, 10, -4 },
              { 27685, 10, -4 },
              { -23054, 10, -4 },
              { -12315, 10, -4 },
              { 30415, 10, -4 },
              { 21946, 10, -4 },
              { 32685, 10, -4 },
              { -20785, 10, -4 }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        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 { 121, 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 1
      },
      {
        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 '00000371E07030000000000000000000000000000000000000000000
00000000000000000000001A000008000008008080000208000002000800009008000000000000
0000000100000000001200000000400004000000000188C8A08000000000000000000000000000
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 "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosadeu
terioundecanoic 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 "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heneicosade
uterioundecanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosadeu
terioundecanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosadeu
terioundecanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosadeu
terioundecanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heneicosade
uterioundecanoic 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/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1
H3,(H,12,13)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "ZDPHROOEEOARMN-SLBGAMDCSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 37, 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 "207.293791605"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C11H22O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "207.42"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCCCCCC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(
[2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(
=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 { 373, 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 "207.293791605"
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 21,
      covalent-unit 1,
      tautomers -1
    }
  }
}