PC-Compounds ::= {
  {
    id {
      id cid 54693751
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        9,
        32,
        15,
        20,
        10,
        15,
        6,
        9,
        12,
        10,
        13,
        8,
        10,
        11,
        9,
        15,
        14,
        25,
        16,
        26,
        17,
        27,
        18,
        19,
        17,
        28,
        29,
        21,
        30,
        22,
        31,
        24,
        33,
        34,
        23,
        35,
        23,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 8,
        lbottom 10,
        right 11,
        rtop 14,
        rbottom 25,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 6358, 10, -3 },
              { 6358, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 23291, 10, -4 },
              { 63509, 10, -4 },
              { 63509, 10, -4 },
              { 77998, 10, -4 },
              { 77998, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 5135, 10, -3 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 262, 10, -2 }
            },
            y {
              { -225, 10, -2 },
              { -225, 10, -2 },
              { 175, 10, -2 },
              { -75, 10, -2 },
              { -75, 10, -2 },
              { 25, 10, -2 },
              { 25, 10, -2 },
              { -75, 10, -2 },
              { -125, 10, -2 },
              { 75, 10, -2 },
              { 75, 10, -2 },
              { -12847, 10, -4 },
              { 7847, 10, -4 },
              { 175, 10, -2 },
              { -125, 10, -2 },
              { -7708, 10, -4 },
              { 2708, 10, -4 },
              { 225, 10, -2 },
              { 225, 10, -2 },
              { -275, 10, -2 },
              { 325, 10, -2 },
              { 325, 10, -2 },
              { 375, 10, -2 },
              { -375, 10, -2 },
              { 44, 10, -2 },
              { -19046, 10, -4 },
              { 14046, 10, -4 },
              { -10829, 10, -4 },
              { 5829, 10, -4 },
              { 194, 10, -2 },
              { 194, 10, -2 },
              { -256, 10, -2 },
              { -21674, 10, -4 },
              { -28577, 10, -4 },
              { 356, 10, -2 },
              { 356, 10, -2 },
              { 437, 10, -2 },
              { -375, 10, -2 },
              { -437, 10, -2 },
              { -375, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                7,
                12,
                13,
                14,
                14,
                16,
                18,
                19,
                21,
                22
              },
              aid2 {
                6,
                12,
                13,
                11,
                16,
                17,
                18,
                19,
                17,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 566, 10, 0 }
      },
      {
        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 4
      },
      {
        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 1
      },
      {
        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 4
      },
      {
        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
80000000000000814000001A00000800000C04A098023208800006008802A0D208000200002420
000888010008C808263280351082710024C00108B9878BC8F08E80000000001000000000000000
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 "ethyl
 3-benzylidene-1-hydroxy-4-oxo-naphthalene-2-carboxylate"
      },
      {
        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 "1-hydroxy-4-oxo-3-(phenylmethylene)-2-naphthalenecarboxyli
c acid ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 3-benzylidene-1-hydroxy-4-oxonaphthalene-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 3-benzylidene-1-hydroxy-4-oxonaphthalene-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 1-oxidanyl-4-oxidanylidene-3-(phenylmethylidene)naphthalene-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-benzal-1-hydroxy-4-keto-naphthalene-2-carboxylic acid
 ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C20H16O4/c1-2-24-20(23)17-16(12-13-8-4-3-5-9-13)1
8(21)14-10-6-7-11-15(14)19(17)22/h3-12,22H,2H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "LLKCNCUVGBACFN-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 { 41, 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 "320.10485899"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H16O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "320.3"
      },
      {
        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(C2=CC=CC=C2C(=O)C1=CC3=CC=CC=C3)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(C2=CC=CC=C2C(=O)C1=CC3=CC=CC=C3)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 { 636, 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 "320.10485899"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}