PC-Compounds ::= {
  {
    id {
      id cid 58708341
    },
    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 {
        ti,
        ti,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18
      },
      aid2 {
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        19,
        15,
        20,
        13,
        21,
        14,
        22,
        12,
        23,
        16,
        24,
        17,
        25,
        18,
        26,
        13,
        27,
        28,
        15,
        29,
        30,
        35,
        36,
        16,
        31,
        32,
        37,
        38,
        33,
        34,
        18,
        39,
        40,
        41,
        42
      },
      order {
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        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
        },
        conformers {
          {
            x {
              { 52181, 10, -4 },
              { 3486, 10, -3 },
              { 60271, 10, -4 },
              { 60841, 10, -4 },
              { 44091, 10, -4 },
              { 4352, 10, -3 },
              { 4352, 10, -3 },
              { 262, 10, -2 },
              { 2677, 10, -3 },
              { 4295, 10, -3 },
              { 57181, 10, -4 },
              { 52181, 10, -4 },
              { 47181, 10, -4 },
              { 3486, 10, -3 },
              { 60841, 10, -4 },
              { 262, 10, -2 },
              { 2986, 10, -3 },
              { 3986, 10, -3 },
              { 66335, 10, -4 },
              { 67041, 10, -4 },
              { 38026, 10, -4 },
              { 38151, 10, -4 },
              { 4889, 10, -3 },
              { 2, 10, 0 },
              { 20706, 10, -4 },
              { 49015, 10, -4 },
              { 63245, 10, -4 },
              { 56533, 10, -4 },
              { 56166, 10, -4 },
              { 48195, 10, -4 },
              { 30875, 10, -4 },
              { 38846, 10, -4 },
              { 20094, 10, -4 },
              { 2408, 10, -3 },
              { 41116, 10, -4 },
              { 47829, 10, -4 },
              { 66947, 10, -4 },
              { 62962, 10, -4 },
              { 30508, 10, -4 },
              { 23796, 10, -4 },
              { 45925, 10, -4 },
              { 39212, 10, -4 }
            },
            y {
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -15878, 10, -4 },
              { -5, 10, -1 },
              { -15878, 10, -4 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 15878, 10, -4 },
              { 15878, 10, -4 },
              { -25388, 10, -4 },
              { 1, 10, 0 },
              { -25388, 10, -4 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 25388, 10, -4 },
              { 25388, 10, -4 },
              { -17167, 10, -4 },
              { -5, 10, -1 },
              { -17167, 10, -4 },
              { -19, 10, -2 },
              { 1901, 10, -4 },
              { 5, 10, -1 },
              { 17168, 10, -4 },
              { 17167, 10, -4 },
              { -26678, 10, -4 },
              { -31554, 10, -4 },
              { 1475, 10, -3 },
              { 1475, 10, -3 },
              { -1475, 10, -3 },
              { -1475, 10, -3 },
              { -3923, 10, -4 },
              { -10826, 10, -4 },
              { -26678, 10, -4 },
              { -31554, 10, -4 },
              { 3923, 10, -4 },
              { 10826, 10, -4 },
              { 31554, 10, -4 },
              { 26678, 10, -4 },
              { 26678, 10, -4 },
              { 31554, 10, -4 }
            }
          }
        }
      }
    },
    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 { 571, 10, -1 }
      },
      {
        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 8
      },
      {
        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 8
      },
      {
        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 0
      },
      {
        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 '00000371E0703C000000020000000000000000000001224000000000
00000000000000900000001A00000800000000A080020000000002000000000000000000000000
000000000000000110000000000000000000000100000000000000000000000000000000000000
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 "ethylene glycol;titanium"
      },
      {
        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 "ethane-1,2-diol;titanium"
      },
      {
        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 "ethane-1,2-diol;titanium"
      },
      {
        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 "ethane-1,2-diol;titanium"
      },
      {
        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 "ethane-1,2-diol;titanium"
      },
      {
        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 "ethylene glycol;titanium"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/4C2H6O2.2Ti/c4*3-1-2-4;;/h4*3-4H,1-2H2;;"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WDIIRRWTOROZPD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "344.042999"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C8H24O8Ti2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "344.01"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(CO)O.C(CO)O.C(CO)O.C(CO)O.[Ti].[Ti]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(CO)O.C(CO)O.C(CO)O.C(CO)O.[Ti].[Ti]"
      },
      {
        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 { 162, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "344.042999"
      }
    },
    count {
      heavy-atom 18,
      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 6,
      tautomers -1
    }
  }
}