PC-Compounds ::= {
  {
    id {
      id cid 59469338
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      element {
        ti,
        ti,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 3
        },
        {
          aid 2,
          value 3
        },
        {
          aid 15,
          value -1
        },
        {
          aid 16,
          value -1
        },
        {
          aid 17,
          value -1
        },
        {
          aid 18,
          value -1
        },
        {
          aid 19,
          value -1
        },
        {
          aid 20,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20
      },
      aid2 {
        3,
        15,
        16,
        17,
        4,
        18,
        19,
        20,
        13,
        33,
        14,
        34,
        13,
        14,
        8,
        9,
        21,
        22,
        10,
        23,
        24,
        11,
        25,
        26,
        12,
        27,
        28,
        13,
        29,
        30,
        14,
        31,
        32,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      order {
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        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,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 35597, 10, -4 },
              { 119257, 10, -4 },
              { 40597, 10, -4 },
              { 110597, 10, -4 },
              { 55597, 10, -4 },
              { 95597, 10, -4 },
              { 70597, 10, -4 },
              { 80597, 10, -4 },
              { 65597, 10, -4 },
              { 85597, 10, -4 },
              { 55597, 10, -4 },
              { 95597, 10, -4 },
              { 50597, 10, -4 },
              { 100597, 10, -4 },
              { 30597, 10, -4 },
              { 262, 10, -2 },
              { 30596, 10, -4 },
              { 127918, 10, -4 },
              { 122678, 10, -4 },
              { 110597, 10, -4 },
              { 64771, 10, -4 },
              { 71674, 10, -4 },
              { 86423, 10, -4 },
              { 7952, 10, -3 },
              { 71423, 10, -4 },
              { 6452, 10, -3 },
              { 79771, 10, -4 },
              { 86674, 10, -4 },
              { 49771, 10, -4 },
              { 56674, 10, -4 },
              { 101423, 10, -4 },
              { 94521, 10, -4 },
              { 43696, 10, -4 },
              { 110597, 10, -4 },
              { 30597, 10, -4 },
              { 36797, 10, -4 },
              { 24397, 10, -4 },
              { 2, 10, 0 },
              { 2408, 10, -3 },
              { 32304, 10, -4 },
              { 28476, 10, -4 },
              { 24491, 10, -4 },
              { 33696, 10, -4 },
              { 133287, 10, -4 },
              { 124818, 10, -4 },
              { 131018, 10, -4 },
              { 124798, 10, -4 },
              { 128504, 10, -4 },
              { 116852, 10, -4 },
              { 105228, 10, -4 },
              { 110597, 10, -4 },
              { 105848, 10, -4 }
            },
            y {
              { 24332, 10, -4 },
              { -23969, 10, -4 },
              { 15672, 10, -4 },
              { -18969, 10, -4 },
              { 24333, 10, -4 },
              { -2763, 10, -3 },
              { -1649, 10, -4 },
              { -1649, 10, -4 },
              { 7012, 10, -4 },
              { -10309, 10, -4 },
              { 7011, 10, -4 },
              { -10309, 10, -4 },
              { 15672, 10, -4 },
              { -18969, 10, -4 },
              { 32992, 10, -4 },
              { 20912, 10, -4 },
              { 15672, 10, -4 },
              { -18969, 10, -4 },
              { -33366, 10, -4 },
              { -28969, 10, -4 },
              { -3769, 10, -4 },
              { -7754, 10, -4 },
              { 472, 10, -4 },
              { 4457, 10, -4 },
              { 9132, 10, -4 },
              { 13118, 10, -4 },
              { -12429, 10, -4 },
              { -16415, 10, -4 },
              { 4891, 10, -4 },
              { 906, 10, -4 },
              { -8188, 10, -4 },
              { -4203, 10, -4 },
              { 10302, 10, -4 },
              { -12769, 10, -4 },
              { 39192, 10, -4 },
              { 32992, 10, -4 },
              { 32992, 10, -4 },
              { 20912, 10, -4 },
              { 26738, 10, -4 },
              { 19835, 10, -4 },
              { 9845, 10, -4 },
              { 14595, 10, -4 },
              { 10302, 10, -4 },
              { -15869, 10, -4 },
              { -136, 10, -2 },
              { -24338, 10, -4 },
              { -39192, 10, -4 },
              { -31245, 10, -4 },
              { -35487, 10, -4 },
              { -32069, 10, -4 },
              { -35169, 10, -4 },
              { -24984, 10, -4 }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 147, 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 "2021.05.07"
        },
        value ival 10
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 7
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371F07038000000020000000000000000000000000000000000
00000000000000000000001A000008000008008080000208000002000800009008000000000000
0000000100000000001200000000400004000000000188C8A08000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "carbanide;octanedioic acid;titanium(3+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "carbanide;octanedioic acid;titanium(3+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "carbanide;octanedioic acid;titanium(3+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "carbanide;octanedioic acid;titanium(3+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "carbanide;octanedioic acid;titanium(3+)"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "carbanide;suberic acid;titanium(3+)"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C8H14O4.6CH3.2Ti/c9-7(10)5-3-1-2-4-6-8(11)12;;;;;
;;;/h1-6H2,(H,9,10)(H,11,12);6*1H3;;/q;6*-1;2*+3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BCIYWNRNUGKHAV-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "360.125941"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H32O4Ti2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "360.14"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].C(CCCC(=O)O)CCC(
=O)O.[Ti+3].[Ti+3]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].C(CCCC(=O)O)CCC(
=O)O.[Ti+3].[Ti+3]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 746, 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 "360.125941"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 9,
      tautomers -1
    }
  }
}