PC-Compounds ::= {
  {
    id {
      id cid 101560
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25
      },
      aid2 {
        8,
        9,
        6,
        12,
        7,
        13,
        12,
        13,
        8,
        10,
        26,
        9,
        11,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        14,
        15,
        16,
        18,
        17,
        19,
        20,
        38,
        21,
        39,
        22,
        40,
        23,
        41,
        24,
        42,
        25,
        43,
        24,
        44,
        25,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 2,
        top 8,
        bottom 10,
        below 26,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 9,
        bottom 11,
        below 27,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 80622, 10, -4 },
              { 2, 10, 0 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 89282, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 4269, 10, -3 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 49081, 10, -4 },
              { 40611, 10, -4 },
              { 42881, 10, -4 },
              { 3176, 10, -3 },
              { 23291, 10, -4 },
              { 2556, 10, -3 },
              { 66592, 10, -4 },
              { 14631, 10, -4 },
              { 80622, 10, -4 },
              { 4269, 10, -3 },
              { 80622, 10, -4 },
              { 14631, 10, -4 },
              { 94651, 10, -4 },
              { 4269, 10, -3 },
              { 94651, 10, -4 },
              { 2866, 10, -3 }
            },
            y {
              { 5, 10, -1 },
              { 25, 10, -1 },
              { -2, 10, 0 },
              { 4, 10, 0 },
              { -2, 10, 0 },
              { 2, 10, 0 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { 25, 10, -1 },
              { -5, 10, -1 },
              { 35, 10, -1 },
              { -25, 10, -1 },
              { 4, 10, 0 },
              { -35, 10, -1 },
              { 5, 10, 0 },
              { -4, 10, 0 },
              { 35, 10, -1 },
              { -4, 10, 0 },
              { 55, 10, -1 },
              { -5, 10, 0 },
              { 4, 10, 0 },
              { -5, 10, 0 },
              { 5, 10, 0 },
              { -55, 10, -1 },
              { 262, 10, -2 },
              { -131, 10, -2 },
              { 4174, 10, -4 },
              { 11077, 10, -4 },
              { -10826, 10, -4 },
              { -3923, 10, -4 },
              { 30369, 10, -4 },
              { 281, 10, -2 },
              { 19631, 10, -4 },
              { 369, 10, -4 },
              { -19, 10, -2 },
              { -10369, 10, -4 },
              { 531, 10, -2 },
              { -369, 10, -2 },
              { 288, 10, -2 },
              { -369, 10, -2 },
              { 612, 10, -2 },
              { -531, 10, -2 },
              { 369, 10, -2 },
              { -531, 10, -2 },
              { 531, 10, -2 },
              { -612, 10, -2 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                7,
                14,
                14,
                15,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                10,
                11,
                16,
                18,
                17,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 372, 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 5
      },
      {
        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 0
      },
      {
        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 10
      },
      {
        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 '00000371E07838000000000000000000000000000000000000003060
00000000000000014000001A00000000000C14A09802320880000400880220D208000200002400
000888010008C809263280351882310024C0010AA98788C8208E00000000000000000000000000
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 "[2-(2-benzoyloxypropoxy)-1-methyl-ethyl] benzoate"
      },
      {
        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 "benzoic acid 1-(2-benzoyloxypropoxy)propan-2-yl 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 "1-(2-benzoyloxypropoxy)propan-2-yl benzoate"
      },
      {
        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 "1-(2-benzoyloxypropoxy)propan-2-yl benzoate"
      },
      {
        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 "1-[2-(phenylcarbonyloxy)propoxy]propan-2-yl benzoate"
      },
      {
        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 "benzoic acid [2-(2-benzoyloxypropoxy)-1-methyl-ethyl] 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/C20H22O5/c1-15(24-19(21)17-9-5-3-6-10-17)13-23-14
-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IZYUWBATGXUSIK-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 { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "342.14672380"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H22O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "342.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2"
      },
      {
        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 { 618, 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 "342.14672380"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}