PC-Compounds ::= {
  {
    id {
      id cid 8546
    },
    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,
        o,
        o,
        o,
        c,
        c,
        c,
        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,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
        14,
        42,
        15,
        43,
        28,
        44,
        29,
        45,
        28,
        29,
        8,
        9,
        30,
        31,
        10,
        14,
        11,
        15,
        12,
        20,
        13,
        21,
        18,
        22,
        19,
        23,
        16,
        17,
        18,
        28,
        19,
        29,
        32,
        33,
        24,
        34,
        25,
        35,
        26,
        36,
        27,
        37,
        26,
        38,
        27,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 33126, 10, -4 },
              { 2866, 10, -3 },
              { 43386, 10, -4 },
              { 2, 10, 0 },
              { 30117, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 49401, 10, -4 },
              { 54641, 10, -4 },
              { 59249, 10, -4 },
              { 54641, 10, -4 },
              { 62669, 10, -4 },
              { 3732, 10, -3 },
              { 42973, 10, -4 },
              { 3732, 10, -3 },
              { 46393, 10, -4 },
              { 45981, 10, -4 },
              { 56241, 10, -4 },
              { 6358, 10, -3 },
              { 65821, 10, -4 },
              { 6358, 10, -3 },
              { 72898, 10, -4 },
              { 72641, 10, -4 },
              { 76092, 10, -4 },
              { 72641, 10, -4 },
              { 79655, 10, -4 },
              { 2866, 10, -3 },
              { 39965, 10, -4 },
              { 40288, 10, -4 },
              { 52087, 10, -4 },
              { 45981, 10, -4 },
              { 58362, 10, -4 },
              { 63509, 10, -4 },
              { 63633, 10, -4 },
              { 63509, 10, -4 },
              { 74951, 10, -4 },
              { 77998, 10, -4 },
              { 80059, 10, -4 },
              { 77998, 10, -4 },
              { 85757, 10, -4 },
              { 23291, 10, -4 },
              { 2914, 10, -3 },
              { 23291, 10, -4 },
              { 394, 10, -2 }
            },
            y {
              { 12581, 10, -4 },
              { -12741, 10, -4 },
              { 42581, 10, -4 },
              { -40931, 10, -4 },
              { 27581, 10, -4 },
              { -29798, 10, -4 },
              { 2581, 10, -4 },
              { 12581, 10, -4 },
              { -6816, 10, -4 },
              { 17581, 10, -4 },
              { -8553, 10, -4 },
              { 27581, 10, -4 },
              { -1795, 10, -3 },
              { 17581, 10, -4 },
              { -14477, 10, -4 },
              { 27581, 10, -4 },
              { -23874, 10, -4 },
              { 32581, 10, -4 },
              { -2561, 10, -3 },
              { 12234, 10, -4 },
              { -471, 10, -4 },
              { 32927, 10, -4 },
              { -19916, 10, -4 },
              { 17372, 10, -4 },
              { -2201, 10, -4 },
              { 27789, 10, -4 },
              { -11989, 10, -4 },
              { 32581, 10, -4 },
              { -31534, 10, -4 },
              { 5036, 10, -4 },
              { 3657, 10, -4 },
              { 38781, 10, -4 },
              { -31436, 10, -4 },
              { 6034, 10, -4 },
              { 533, 10, -3 },
              { 39127, 10, -4 },
              { -25767, 10, -4 },
              { 14252, 10, -4 },
              { 2564, 10, -4 },
              { 30909, 10, -4 },
              { -13089, 10, -4 },
              { 15681, 10, -4 },
              { -1749, 10, -3 },
              { 45681, 10, -4 },
              { -45681, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                9,
                10,
                10,
                11,
                11,
                12,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                20,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                10,
                14,
                11,
                15,
                12,
                20,
                13,
                21,
                18,
                22,
                19,
                23,
                16,
                17,
                18,
                19,
                24,
                25,
                26,
                27,
                26,
                27
              }
            }
          }
        }
      }
    },
    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 { 569, 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 6
      },
      {
        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 4
      },
      {
        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 '00000371E07838000000000000000000000000000000000000003060
C1800000000000C15400001A00000800000C04809800300EC0000200880220D208000200002420
000888010408C808273682151280714025E01108998788E8F48EE000030000180000C000060000
300000000000000000'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 "4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-napht
halene-2-carboxylic 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 "4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2
-naphthalenecarboxylic 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 "4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxyna
phthalene-2-carboxylic 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 "4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxyna
phthalene-2-carboxylic 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 "4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidany
l-naphthalene-2-carboxylic 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 "4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-nap
hthoic 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/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26
)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)
(H,28,29)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WLJNZVDCPSBLRP-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 { 58, 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 "388.09468823"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H16O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "388.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C
(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C
(=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 "2021.10.14"
        },
        value fval { 115, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "388.09468823"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}