PC-Compounds ::= {
  {
    id {
      id cid 6506
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        8,
        24,
        11,
        14,
        12,
        15,
        13,
        16,
        11,
        12,
        13,
        9,
        10,
        11,
        12,
        20,
        21,
        13,
        22,
        23,
        17,
        25,
        26,
        18,
        27,
        28,
        19,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 6, 10, 0 },
              { 7232, 10, -3 },
              { 3768, 10, -3 },
              { 35, 10, -1 },
              { 6366, 10, -3 },
              { 55, 10, -1 },
              { 35, 10, -1 },
              { 55, 10, -1 },
              { 4634, 10, -3 },
              { 5, 10, 0 },
              { 6366, 10, -3 },
              { 4634, 10, -3 },
              { 4, 10, 0 },
              { 80981, 10, -4 },
              { 29019, 10, -4 },
              { 25, 10, -1 },
              { 89641, 10, -4 },
              { 20359, 10, -4 },
              { 2, 10, 0 },
              { 44219, 10, -4 },
              { 40234, 10, -4 },
              { 55826, 10, -4 },
              { 48923, 10, -4 },
              { 569, 10, -2 },
              { 84966, 10, -4 },
              { 76996, 10, -4 },
              { 33004, 10, -4 },
              { 25034, 10, -4 },
              { 19174, 10, -4 },
              { 26077, 10, -4 },
              { 86541, 10, -4 },
              { 9501, 10, -3 },
              { 92741, 10, -4 },
              { 17259, 10, -4 },
              { 1499, 10, -3 },
              { 23459, 10, -4 },
              { 25369, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 }
            },
            y {
              { -11651, 10, -4 },
              { -299, 10, -3 },
              { -2299, 10, -3 },
              { 1433, 10, -3 },
              { 1201, 10, -3 },
              { -2299, 10, -3 },
              { -299, 10, -3 },
              { -299, 10, -3 },
              { -799, 10, -3 },
              { 567, 10, -3 },
              { 201, 10, -3 },
              { -1799, 10, -3 },
              { 567, 10, -3 },
              { 201, 10, -3 },
              { -1799, 10, -3 },
              { 1433, 10, -3 },
              { -299, 10, -3 },
              { -2299, 10, -3 },
              { 2299, 10, -3 },
              { -2164, 10, -4 },
              { -9067, 10, -4 },
              { 779, 10, -3 },
              { 11776, 10, -4 },
              { -1702, 10, -3 },
              { 6759, 10, -4 },
              { 6759, 10, -4 },
              { -13241, 10, -4 },
              { -13241, 10, -4 },
              { 1221, 10, -3 },
              { 8224, 10, -4 },
              { -836, 10, -3 },
              { -609, 10, -3 },
              { 2379, 10, -4 },
              { -17621, 10, -4 },
              { -2609, 10, -3 },
              { -2836, 10, -3 },
              { 2609, 10, -3 },
              { 2836, 10, -3 },
              { 1989, 10, -3 }
            }
          }
        }
      }
    },
    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 { 304, 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 "2021.10.14"
        },
        value ival 7
      },
      {
        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 1
      },
      {
        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 11
      },
      {
        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 '00000371E07038000000000000000000000000000000000000000000
00000000000000000000001A00000800000C44A080020208000006000800009008020000000000
00000001400000010016000000024000052000030000CB26080A00000000000000000000000000
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 "triethyl 2-hydroxypropane-1,2,3-tricarboxylate"
      },
      {
        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 "2-hydroxypropane-1,2,3-tricarboxylic acid triethyl ester"
      },
      {
        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 "triethyl 2-hydroxypropane-1,2,3-tricarboxylate"
      },
      {
        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 "triethyl 2-hydroxypropane-1,2,3-tricarboxylate"
      },
      {
        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 "triethyl 2-oxidanylpropane-1,2,3-tricarboxylate"
      },
      {
        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 "2-hydroxypropane-1,2,3-tricarboxylic acid triethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(1
4)18-5-2/h16H,4-8H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DOOTYTYQINUNNV-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 1, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "276.12090297"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C12H20O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "276.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O"
      },
      {
        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 { 991, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "276.12090297"
      }
    },
    count {
      heavy-atom 19,
      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 1,
      tautomers -1
    }
  }
}