PC-Compounds ::= {
  {
    id {
      id cid 58264600
    },
    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
      },
      element {
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        21,
        25,
        20,
        22,
        41,
        23,
        42,
        21,
        22,
        23,
        9,
        10,
        15,
        12,
        14,
        11,
        27,
        17,
        20,
        13,
        28,
        16,
        22,
        18,
        29,
        19,
        30,
        18,
        21,
        19,
        23,
        31,
        32,
        24,
        33,
        34,
        35,
        26,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 97942, 10, -4 },
              { 71962, 10, -4 },
              { 115263, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 106603, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 97942, 10, -4 },
              { 54641, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 106603, 10, -4 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 75252, 10, -4 },
              { 77331, 10, -4 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 49272, 10, -4 },
              { 103312, 10, -4 },
              { 77522, 10, -4 },
              { 75252, 10, -4 },
              { 83722, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 71962, 10, -4 },
              { 120632, 10, -4 }
            },
            y {
              { 94, 10, -2 },
              { -356, 10, -2 },
              { 294, 10, -2 },
              { -156, 10, -2 },
              { 244, 10, -2 },
              { 294, 10, -2 },
              { -306, 10, -2 },
              { -56, 10, -2 },
              { -6, 10, -2 },
              { -156, 10, -2 },
              { -206, 10, -2 },
              { 94, 10, -2 },
              { 144, 10, -2 },
              { -56, 10, -2 },
              { -6, 10, -2 },
              { 94, 10, -2 },
              { -156, 10, -2 },
              { -6, 10, -2 },
              { -56, 10, -2 },
              { -306, 10, -2 },
              { 144, 10, -2 },
              { 244, 10, -2 },
              { -206, 10, -2 },
              { -356, 10, -2 },
              { 144, 10, -2 },
              { 94, 10, -2 },
              { -187, 10, -2 },
              { 125, 10, -2 },
              { -118, 10, -2 },
              { 56, 10, -2 },
              { -37, 10, -2 },
              { -25, 10, -2 },
              { -30231, 10, -4 },
              { -387, 10, -2 },
              { -40969, 10, -4 },
              { 1915, 10, -3 },
              { 1915, 10, -3 },
              { 14769, 10, -4 },
              { 63, 10, -2 },
              { 4031, 10, -4 },
              { 356, 10, -2 },
              { -187, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                9,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17
              },
              aid2 {
                10,
                15,
                12,
                14,
                11,
                17,
                13,
                16,
                18,
                19,
                18,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 57, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07838000000000000000000000000000000000000003060
00000000000000014000001A00000800000C04A098023208800006008802A0D208000200002400
000888010008C808263280351882710024C00108B987CBC8F08EC0000200001000008000040000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-acetyl-4-(3-carboxy-4-ethoxycarbonyl-phenyl)benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-acetyl-4-(3-carboxy-4-ethoxycarbonylphenyl)benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-acetyl-4-(3-carboxy-4-ethoxycarbonylphenyl)benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-acetyl-4-(3-carboxy-4-ethoxycarbonylphenyl)benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(3-carboxy-4-ethoxycarbonyl-phenyl)-2-ethanoyl-benzoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-acetyl-4-(4-carbethoxy-3-carboxy-phenyl)benzoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H16O7/c1-3-26-19(25)14-7-5-12(9-16(14)18(23)24
)11-4-6-13(17(21)22)15(8-11)10(2)20/h4-9H,3H2,1-2H3,(H,21,22)(H,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "BXRUZOFSLIGQCP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 25, 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 "356.08960285"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H16O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "356.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C1=C(C=C(C=C1)C2=CC(=C(C=C2)C(=O)O)C(=O)C)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C1=C(C=C(C=C1)C2=CC(=C(C=C2)C(=O)O)C(=O)C)C(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 118, 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 "356.08960285"
      }
    },
    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
    }
  }
}