PC-Compounds ::= {
  {
    id {
      id cid 249593
    },
    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
      },
      element {
        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,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17
      },
      aid2 {
        2,
        3,
        4,
        5,
        10,
        18,
        11,
        19,
        12,
        20,
        13,
        21,
        14,
        38,
        15,
        39,
        16,
        40,
        17,
        41,
        14,
        22,
        23,
        15,
        24,
        25,
        16,
        26,
        27,
        17,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37
      },
      order {
        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
        },
        conformers {
          {
            x {
              { 57845, 10, -4 },
              { 64916, 10, -4 },
              { 50774, 10, -4 },
              { 50774, 10, -4 },
              { 64916, 10, -4 },
              { 91305, 10, -4 },
              { 24384, 10, -4 },
              { 48879, 10, -4 },
              { 6681, 10, -3 },
              { 74575, 10, -4 },
              { 41114, 10, -4 },
              { 53362, 10, -4 },
              { 62328, 10, -4 },
              { 81646, 10, -4 },
              { 34043, 10, -4 },
              { 46291, 10, -4 },
              { 69399, 10, -4 },
              { 63311, 10, -4 },
              { 52378, 10, -4 },
              { 44785, 10, -4 },
              { 70904, 10, -4 },
              { 71955, 10, -4 },
              { 79654, 10, -4 },
              { 43735, 10, -4 },
              { 36036, 10, -4 },
              { 58981, 10, -4 },
              { 56918, 10, -4 },
              { 56708, 10, -4 },
              { 58771, 10, -4 },
              { 84266, 10, -4 },
              { 76567, 10, -4 },
              { 31423, 10, -4 },
              { 39122, 10, -4 },
              { 40672, 10, -4 },
              { 42735, 10, -4 },
              { 75018, 10, -4 },
              { 72955, 10, -4 },
              { 95689, 10, -4 },
              { 2, 10, 0 },
              { 44495, 10, -4 },
              { 71194, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 7071, 10, -4 },
              { -7071, 10, -4 },
              { 7071, 10, -4 },
              { -7071, 10, -4 },
              { 8966, 10, -4 },
              { -8966, 10, -4 },
              { 33461, 10, -4 },
              { -33461, 10, -4 },
              { 4483, 10, -4 },
              { -4483, 10, -4 },
              { 1673, 10, -3 },
              { -1673, 10, -3 },
              { 11554, 10, -4 },
              { -11554, 10, -4 },
              { 23801, 10, -4 },
              { -23801, 10, -4 },
              { 1306, 10, -3 },
              { -1306, 10, -3 },
              { 5466, 10, -4 },
              { -5466, 10, -4 },
              { -1136, 10, -4 },
              { 927, 10, -4 },
              { 1136, 10, -4 },
              { -927, 10, -4 },
              { 1411, 10, -3 },
              { 21809, 10, -4 },
              { -1411, 10, -3 },
              { -21809, 10, -4 },
              { 17173, 10, -4 },
              { 1511, 10, -3 },
              { -17173, 10, -4 },
              { -1511, 10, -3 },
              { 26422, 10, -4 },
              { 18723, 10, -4 },
              { -26422, 10, -4 },
              { -18723, 10, -4 },
              { 1335, 10, -3 },
              { -1335, 10, -3 },
              { 37845, 10, -4 },
              { -37845, 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 { 535, 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 4
      },
      {
        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 '00000371E0703C000000020000000000000000000000000000000000
00000000000000000000001A00000800000000A080020000000002000000000000000000000000
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.Ti/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 "SBTBTLOSISDMOC-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 "296.0950584"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C8H24O8Ti"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "296.14"
      },
      {
        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]"
      },
      {
        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]"
      },
      {
        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 "296.0950584"
      }
    },
    count {
      heavy-atom 17,
      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 5,
      tautomers -1
    }
  }
}