PC-Compounds ::= {
  {
    id {
      id cid 70348733
    },
    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 {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        23,
        23
      },
      aid2 {
        6,
        31,
        12,
        20,
        8,
        22,
        41,
        22,
        7,
        8,
        24,
        9,
        11,
        10,
        12,
        25,
        15,
        16,
        13,
        26,
        14,
        14,
        27,
        28,
        17,
        29,
        18,
        30,
        19,
        32,
        19,
        33,
        34,
        35,
        36,
        37,
        22,
        23,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 8,
        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
        },
        conformers {
          {
            x {
              { 7158, 10, -3 },
              { 6292, 10, -3 },
              { 9756, 10, -3 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 8024, 10, -3 },
              { 8024, 10, -3 },
              { 889, 10, -2 },
              { 7158, 10, -3 },
              { 889, 10, -2 },
              { 889, 10, -2 },
              { 7158, 10, -3 },
              { 889, 10, -2 },
              { 8024, 10, -3 },
              { 8024, 10, -3 },
              { 9756, 10, -3 },
              { 8024, 10, -3 },
              { 9756, 10, -3 },
              { 889, 10, -2 },
              { 6292, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 8024, 10, -3 },
              { 6621, 10, -3 },
              { 9427, 10, -3 },
              { 9427, 10, -3 },
              { 8024, 10, -3 },
              { 74871, 10, -4 },
              { 10293, 10, -3 },
              { 6621, 10, -3 },
              { 74871, 10, -4 },
              { 10293, 10, -3 },
              { 889, 10, -2 },
              { 5672, 10, -3 },
              { 6292, 10, -3 },
              { 6912, 10, -3 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 3672, 10, -3 },
              { 0, 10, 0 }
            },
            y {
              { 512, 10, -2 },
              { 162, 10, -2 },
              { 462, 10, -2 },
              { 481, 10, -2 },
              { 331, 10, -2 },
              { 462, 10, -2 },
              { 362, 10, -2 },
              { 512, 10, -2 },
              { 312, 10, -2 },
              { 612, 10, -2 },
              { 312, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 162, 10, -2 },
              { 662, 10, -2 },
              { 662, 10, -2 },
              { 762, 10, -2 },
              { 762, 10, -2 },
              { 812, 10, -2 },
              { 62, 10, -2 },
              { 481, 10, -2 },
              { 431, 10, -2 },
              { 431, 10, -2 },
              { 524, 10, -2 },
              { 343, 10, -2 },
              { 343, 10, -2 },
              { 181, 10, -2 },
              { 1, 10, 0 },
              { 631, 10, -2 },
              { 631, 10, -2 },
              { 481, 10, -2 },
              { 793, 10, -2 },
              { 793, 10, -2 },
              { 874, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 543, 10, -2 },
              { 369, 10, -2 },
              { 462, 10, -2 },
              { 45, 10, -1 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                7,
                7,
                9,
                10,
                10,
                11,
                12,
                13,
                15,
                16,
                17,
                18
              },
              aid2 {
                1,
                9,
                11,
                12,
                15,
                16,
                13,
                14,
                14,
                17,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 327, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        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 5
      },
      {
        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 '00000371E07838000000000000000000000000000000000000003060
00000000000000014000001A00000800000C14A09802320E800006008802A0D208020208002420
000888014608C80C363284351A80712024C01108B987C8CCF0CE00000100000000000000020000
000000000000000000'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 "acrylic
 acid;2-hydroxy-2-(3-methoxyphenyl)-1-phenyl-ethanone"
      },
      {
        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-hydroxy-2-(3-methoxyphenyl)-1-phenylethanone;2-propenoic
 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-hydroxy-2-(3-methoxyphenyl)-1-phenylethanone;prop-2-enoi
c 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-hydroxy-2-(3-methoxyphenyl)-1-phenylethanone;prop-2-enoi
c 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-(3-methoxyphenyl)-2-oxidanyl-1-phenyl-ethanone;prop-2-en
oic 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 "acrylic
 acid;2-hydroxy-2-(3-methoxyphenyl)-1-phenyl-ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H14O3.C3H4O2/c1-18-13-9-5-8-12(10-13)15(17)14(
16)11-6-3-2-4-7-11;1-2-3(4)5/h2-10,15,17H,1H3;2H,1H2,(H,4,5)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KYQTVLBMSQNONU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "314.11542367"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H18O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "314.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=CC(=C1)C(C(=O)C2=CC=CC=C2)O.C=CC(=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 "COC1=CC=CC(=C1)C(C(=O)C2=CC=CC=C2)O.C=CC(=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 { 838, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "314.11542367"
      }
    },
    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 2,
      tautomers -1
    }
  }
}