PC-Compounds ::= {
  {
    id {
      id cid 19592
    },
    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
      },
      element {
        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,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        19,
        20,
        23,
        45,
        23,
        5,
        7,
        10,
        24,
        6,
        25,
        26,
        8,
        27,
        28,
        9,
        11,
        9,
        29,
        30,
        12,
        13,
        14,
        15,
        31,
        16,
        32,
        17,
        33,
        18,
        34,
        16,
        35,
        36,
        19,
        37,
        19,
        38,
        21,
        22,
        23,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 7,
        bottom 10,
        below 24,
        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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 6358, 10, -3 },
              { 6358, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 4232, 10, -3 },
              { 3232, 10, -3 },
              { 2866, 10, -3 },
              { 40611, 10, -4 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 63509, 10, -4 },
              { 63509, 10, -4 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 77998, 10, -4 },
              { 77998, 10, -4 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 36951, 10, -4 },
              { 4542, 10, -3 },
              { 4769, 10, -3 },
              { 3769, 10, -3 },
              { 2922, 10, -3 },
              { 26951, 10, -4 },
              { 23291, 10, -4 }
            },
            y {
              { -18623, 10, -4 },
              { -38623, 10, -4 },
              { -23623, 10, -4 },
              { 21377, 10, -4 },
              { 26377, 10, -4 },
              { 36377, 10, -4 },
              { 26377, 10, -4 },
              { 41377, 10, -4 },
              { 36377, 10, -4 },
              { 11377, 10, -4 },
              { 2103, 10, -3 },
              { 41723, 10, -4 },
              { 6377, 10, -4 },
              { 6377, 10, -4 },
              { 26168, 10, -4 },
              { 36585, 10, -4 },
              { -3623, 10, -4 },
              { -3623, 10, -4 },
              { -8623, 10, -4 },
              { -23623, 10, -4 },
              { -32284, 10, -4 },
              { -14963, 10, -4 },
              { -28623, 10, -4 },
              { 18277, 10, -4 },
              { 27453, 10, -4 },
              { 20551, 10, -4 },
              { 42203, 10, -4 },
              { 353, 10, -2 },
              { 46126, 10, -4 },
              { 46126, 10, -4 },
              { 1483, 10, -3 },
              { 47923, 10, -4 },
              { 9477, 10, -4 },
              { 9477, 10, -4 },
              { 23048, 10, -4 },
              { 39706, 10, -4 },
              { -6723, 10, -4 },
              { -6723, 10, -4 },
              { -35384, 10, -4 },
              { -37653, 10, -4 },
              { -29184, 10, -4 },
              { -11863, 10, -4 },
              { -9594, 10, -4 },
              { -18063, 10, -4 },
              { -41723, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                7,
                7,
                9,
                10,
                10,
                11,
                12,
                13,
                14,
                15,
                17,
                18
              },
              aid2 {
                10,
                9,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                16,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 409, 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 3
      },
      {
        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 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 '00000371E07830000000000000000000000000000000000000003060
C0000000000000C14000001A00000800000D44809800320E80000600880220D208020208002020
000888014608880D262284311E827820A4C0110BA80780C0F00EA0000000001000004000040000
200000000000000000'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-methyl-2-(4-tetralin-1-ylphenoxy)propanoic acid"
      },
      {
        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-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]p
ropanoic acid"
      },
      {
        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 "2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]p
ropanoic acid"
      },
      {
        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 "2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]p
ropanoic acid"
      },
      {
        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 "2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]p
ropanoic acid"
      },
      {
        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-methyl-2-(4-tetralin-1-ylphenoxy)propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16
)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XJGBDJOMWKAZJS-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 { 49, 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 "310.15689456"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H22O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "310.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23"
      },
      {
        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 { 465, 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 "310.15689456"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}