PC-Compounds ::= {
  {
    id {
      id cid 70920763
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        11,
        15,
        12,
        16,
        13,
        17,
        17,
        18,
        47,
        19,
        48,
        26,
        52,
        26,
        10,
        11,
        12,
        13,
        14,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        18,
        38,
        39,
        19,
        40,
        41,
        20,
        42,
        43,
        44,
        45,
        21,
        22,
        23,
        26,
        24,
        46,
        25,
        49,
        25,
        50,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 53671, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 33671, 10, -4 },
              { 94651, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 68671, 10, -4 },
              { 73671, 10, -4 },
              { 63671, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 83671, 10, -4 },
              { 48671, 10, -4 },
              { 85991, 10, -4 },
              { 5135, 10, -3 },
              { 38671, 10, -4 },
              { 85991, 10, -4 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 67844, 10, -4 },
              { 74747, 10, -4 },
              { 69497, 10, -4 },
              { 62594, 10, -4 },
              { 79451, 10, -4 },
              { 83437, 10, -4 },
              { 5789, 10, -3 },
              { 53905, 10, -4 },
              { 83671, 10, -4 },
              { 89871, 10, -4 },
              { 83671, 10, -4 },
              { 54497, 10, -4 },
              { 47594, 10, -4 },
              { 88112, 10, -4 },
              { 92097, 10, -4 },
              { 32844, 10, -4 },
              { 39747, 10, -4 },
              { 83871, 10, -4 },
              { 79885, 10, -4 },
              { 6538, 10, -3 },
              { 27471, 10, -4 },
              { 94651, 10, -4 },
              { 3732, 10, -3 },
              { 6538, 10, -3 },
              { 5135, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { 1306, 10, -3 },
              { 194, 10, -2 },
              { -106, 10, -2 },
              { -106, 10, -2 },
              { 30381, 10, -4 },
              { 394, 10, -2 },
              { -306, 10, -2 },
              { -156, 10, -2 },
              { 44, 10, -2 },
              { -426, 10, -3 },
              { 1306, 10, -3 },
              { 94, 10, -2 },
              { -6, 10, -2 },
              { -426, 10, -3 },
              { 2172, 10, -3 },
              { 244, 10, -2 },
              { -156, 10, -2 },
              { 2172, 10, -3 },
              { 344, 10, -2 },
              { -256, 10, -2 },
              { -306, 10, -2 },
              { -306, 10, -2 },
              { -406, 10, -2 },
              { -406, 10, -2 },
              { -456, 10, -2 },
              { -256, 10, -2 },
              { -6381, 10, -4 },
              { -10366, 10, -4 },
              { 15181, 10, -4 },
              { 19166, 10, -4 },
              { 3574, 10, -4 },
              { 10477, 10, -4 },
              { 5226, 10, -4 },
              { -1677, 10, -4 },
              { -1046, 10, -3 },
              { -426, 10, -3 },
              { 194, 10, -3 },
              { 23841, 10, -4 },
              { 27826, 10, -4 },
              { 18574, 10, -4 },
              { 25477, 10, -4 },
              { 196, 10, -2 },
              { 15615, 10, -4 },
              { 40226, 10, -4 },
              { 33323, 10, -4 },
              { -275, 10, -2 },
              { 30381, 10, -4 },
              { 456, 10, -2 },
              { -437, 10, -2 },
              { -437, 10, -2 },
              { -518, 10, -2 },
              { -275, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 415, 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 8
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        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 14
      },
      {
        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 '00000371E0783C000000000000000000000000000000000000003000
00000000000000010000001A00000800000E00A09802320880000600880220D208000200002400
000888010008C809363280351882710025C0010BB987CBC8A08F80000000001000000000000000
200000000000000000'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 "2-[2,2-bis(2-hydroxyethoxymethyl)butoxycarbonyl]benzoic
 acid"
      },
      {
        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 "2-[2,2-bis(2-hydroxyethoxymethyl)butoxy-oxomethyl]benzoic
 acid"
      },
      {
        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 "2-[2,2-bis(2-hydroxyethoxymethyl)butoxycarbonyl]benzoic
 acid"
      },
      {
        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 "2-[2,2-bis(2-hydroxyethoxymethyl)butoxycarbonyl]benzoic
 acid"
      },
      {
        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 "2-[2,2-bis(2-hydroxyethyloxymethyl)butoxycarbonyl]benzoic
 acid"
      },
      {
        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 "2-[2,2-bis(2-hydroxyethoxymethyl)butoxycarbonyl]benzoic
 acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H26O8/c1-2-18(11-24-9-7-19,12-25-10-8-20)13-26
-17(23)15-6-4-3-5-14(15)16(21)22/h3-6,19-20H,2,7-13H2,1H3,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MIAOESIMKXGTFB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 6, 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 "370.16276778"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H26O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "370.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(COCCO)(COCCO)COC(=O)C1=CC=CC=C1C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(COCCO)(COCCO)COC(=O)C1=CC=CC=C1C(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 123, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "370.16276778"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}