PC-Compounds ::= {
  {
    id {
      id cid 58470568
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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        53,
        54,
        55,
        56,
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        60,
        61,
        62,
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      },
      element {
        s,
        o,
        o,
        o,
        o,
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        c,
        c,
        c,
        c,
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        c,
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        c,
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        h,
        h,
        h,
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        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,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
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        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        14,
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        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38
      },
      aid2 {
        11,
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        12,
        25,
        31,
        27,
        59,
        33,
        63,
        33,
        13,
        14,
        9,
        12,
        39,
        40,
        16,
        41,
        42,
        12,
        13,
        43,
        44,
        14,
        17,
        19,
        17,
        18,
        20,
        21,
        22,
        45,
        23,
        24,
        20,
        46,
        47,
        26,
        48,
        29,
        49,
        27,
        50,
        28,
        51,
        27,
        28,
        30,
        33,
        52,
        30,
        53,
        54,
        32,
        55,
        56,
        34,
        35,
        36,
        57,
        37,
        58,
        38,
        60,
        38,
        61,
        62
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
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        single,
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        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
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          11,
          12,
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          17,
          18,
          19,
          20,
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          30,
          31,
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          33,
          34,
          35,
          36,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63
        },
        conformers {
          {
            x {
              { 116065, 10, -4 },
              { 131901, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 191901, 10, -4 },
              { 176901, 10, -4 },
              { 116065, 10, -4 },
              { 146901, 10, -4 },
              { 151901, 10, -4 },
              { 131901, 10, -4 },
              { 106603, 10, -4 },
              { 136901, 10, -4 },
              { 121901, 10, -4 },
              { 106603, 10, -4 },
              { 89282, 10, -4 },
              { 161901, 10, -4 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 166901, 10, -4 },
              { 166901, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 176901, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 176901, 10, -4 },
              { 181901, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 181901, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 152727, 10, -4 },
              { 145824, 10, -4 },
              { 146075, 10, -4 },
              { 152977, 10, -4 },
              { 137727, 10, -4 },
              { 130824, 10, -4 },
              { 97942, 10, -4 },
              { 97942, 10, -4 },
              { 83913, 10, -4 },
              { 163801, 10, -4 },
              { 163801, 10, -4 },
              { 85991, 10, -4 },
              { 71962, 10, -4 },
              { 57932, 10, -4 },
              { 180001, 10, -4 },
              { 188101, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 77331, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 195001, 10, -4 }
            },
            y {
              { 1038, 10, -4 },
              { -2433, 10, -3 },
              { 1799, 10, -3 },
              { 2799, 10, -3 },
              { -701, 10, -3 },
              { 1651, 10, -4 },
              { -15057, 10, -4 },
              { -1567, 10, -3 },
              { -2433, 10, -3 },
              { -701, 10, -3 },
              { -201, 10, -3 },
              { -1567, 10, -3 },
              { -701, 10, -3 },
              { -1201, 10, -3 },
              { -201, 10, -3 },
              { -2433, 10, -3 },
              { 299, 10, -3 },
              { 299, 10, -3 },
              { -1701, 10, -3 },
              { -1201, 10, -3 },
              { -1567, 10, -3 },
              { -3299, 10, -3 },
              { 1299, 10, -3 },
              { -201, 10, -3 },
              { 1299, 10, -3 },
              { -1567, 10, -3 },
              { 1799, 10, -3 },
              { 299, 10, -3 },
              { -3299, 10, -3 },
              { -2433, 10, -3 },
              { 1299, 10, -3 },
              { 1799, 10, -3 },
              { -701, 10, -3 },
              { 2799, 10, -3 },
              { 1299, 10, -3 },
              { 3299, 10, -3 },
              { 1799, 10, -3 },
              { 2799, 10, -3 },
              { -13549, 10, -4 },
              { -9564, 10, -4 },
              { -26451, 10, -4 },
              { -30436, 10, -4 },
              { -4889, 10, -4 },
              { -904, 10, -4 },
              { 919, 10, -3 },
              { -2321, 10, -3 },
              { -1511, 10, -3 },
              { -103, 10, -2 },
              { -3836, 10, -3 },
              { 1609, 10, -3 },
              { -821, 10, -3 },
              { -11, 10, -3 },
              { -3836, 10, -3 },
              { -2433, 10, -3 },
              { 8241, 10, -4 },
              { 8241, 10, -4 },
              { 3109, 10, -3 },
              { 679, 10, -3 },
              { 3109, 10, -3 },
              { 3919, 10, -3 },
              { 1489, 10, -3 },
              { 3109, 10, -3 },
              { -164, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                7,
                7,
                11,
                11,
                14,
                15,
                15,
                16,
                16,
                18,
                18,
                19,
                21,
                22,
                23,
                24,
                25,
                25,
                26,
                29,
                32,
                32,
                34,
                35,
                36,
                37
              },
              aid2 {
                11,
                13,
                13,
                14,
                14,
                17,
                19,
                17,
                20,
                21,
                22,
                23,
                24,
                20,
                26,
                29,
                27,
                28,
                27,
                28,
                30,
                30,
                34,
                35,
                36,
                37,
                38,
                38
              }
            }
          }
        }
      }
    },
    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 { 788, 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 7
      },
      {
        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 2
      },
      {
        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 10
      },
      {
        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 '00000371E07A38004000000000000000000000000001600000003060
C180000000005801F400001E04000800000C0CA1DE0230CFB2081608AC03A4F24C0083F8A0652A
3848983D36ECD80D26BAE6B59B86792BE4C011EBF98798C8F08EA8000380000041005000070000
008200000000000000'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 "3-[4-[6-(4-benzyloxy-3-hydroxy-phenyl)-1,3-benzothiazol-2-
yl]-3-oxo-butyl]benzoic 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 "3-[4-[6-(3-hydroxy-4-phenylmethoxyphenyl)-1,3-benzothiazol
-2-yl]-3-oxobutyl]benzoic 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 "3-[4-[6-(3-hydroxy-4-phenylmethoxyphenyl)-1,3-benzothiazol
-2-yl]-3-oxobutyl]benzoic 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 "3-[4-[6-(3-hydroxy-4-phenylmethoxyphenyl)-1,3-benzothiazol
-2-yl]-3-oxobutyl]benzoic 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 "3-[3-oxidanylidene-4-[6-(3-oxidanyl-4-phenylmethoxy-phenyl
)-1,3-benzothiazol-2-yl]butyl]benzoic 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 "3-[4-[6-(4-benzoxy-3-hydroxy-phenyl)-1,3-benzothiazol-2-yl
]-3-keto-butyl]benzoic 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/C31H25NO5S/c33-25(12-9-20-7-4-8-24(15-20)31(35)36
)18-30-32-26-13-10-23(17-29(26)38-30)22-11-14-28(27(34)16-22)37-19-21-5-2-1-3-
6-21/h1-8,10-11,13-17,34H,9,12,18-19H2,(H,35,36)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DAOPYHDSZSGCQQ-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 { 62, 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 "523.14534407"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C31H25NO5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "523.6"
      },
      {
        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=C(C=C1)COC2=C(C=C(C=C2)C3=CC4=C(C=C3)N=C(S4)CC(=O)CC
C5=CC(=CC=C5)C(=O)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=C(C=C1)COC2=C(C=C(C=C2)C3=CC4=C(C=C3)N=C(S4)CC(=O)CC
C5=CC(=CC=C5)C(=O)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 { 125, 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 "523.14534407"
      }
    },
    count {
      heavy-atom 38,
      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
    }
  }
}