PC-Compounds ::= {
  {
    id {
      id cid 72147
    },
    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 {
        cl,
        cl,
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        29
      },
      aid2 {
        22,
        28,
        12,
        22,
        10,
        35,
        15,
        18,
        15,
        44,
        14,
        9,
        11,
        12,
        30,
        10,
        31,
        32,
        13,
        33,
        14,
        15,
        17,
        19,
        20,
        16,
        18,
        23,
        21,
        34,
        24,
        25,
        36,
        26,
        37,
        22,
        38,
        27,
        39,
        29,
        40,
        28,
        41,
        28,
        42,
        29,
        43,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 11,
        bottom 12,
        below 30,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 9,
        bottom 13,
        below 33,
        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,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 87535, 10, -4 },
              { 72641, 10, -4 },
              { 73686, 10, -4 },
              { 81301, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 81777, 10, -4 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 88468, 10, -4 },
              { 83468, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 2, 10, 0 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 6935, 10, -3 },
              { 6186, 10, -3 },
              { 57875, 10, -4 },
              { 7801, 10, -3 },
              { 83066, 10, -4 },
              { 86671, 10, -4 },
              { 58612, 10, -4 },
              { 86671, 10, -4 },
              { 94634, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 58612, 10, -4 },
              { 86671, 10, -4 },
              { 14643, 10, -4 },
              { 63981, 10, -4 },
              { 14643, 10, -4 }
            },
            y {
              { -4056, 10, -3 },
              { 406, 10, -2 },
              { -29345, 10, -4 },
              { -44, 10, -2 },
              { -344, 10, -2 },
              { -344, 10, -2 },
              { -44, 10, -2 },
              { -144, 10, -2 },
              { -44, 10, -2 },
              { 6, 10, -2 },
              { -194, 10, -2 },
              { -194, 10, -2 },
              { 106, 10, -2 },
              { -144, 10, -2 },
              { -294, 10, -2 },
              { -194, 10, -2 },
              { -15333, 10, -4 },
              { -294, 10, -2 },
              { 156, 10, -2 },
              { 156, 10, -2 },
              { -22764, 10, -4 },
              { -31424, 10, -4 },
              { -14053, 10, -4 },
              { -34747, 10, -4 },
              { 256, 10, -2 },
              { 256, 10, -2 },
              { -19192, 10, -4 },
              { 306, 10, -2 },
              { -29608, 10, -4 },
              { -113, 10, -2 },
              { 1426, 10, -4 },
              { -5477, 10, -4 },
              { 37, 10, -2 },
              { -9268, 10, -4 },
              { -13, 10, -2 },
              { 125, 10, -2 },
              { 125, 10, -2 },
              { -22116, 10, -4 },
              { -7854, 10, -4 },
              { -40946, 10, -4 },
              { 287, 10, -2 },
              { 287, 10, -2 },
              { -16071, 10, -4 },
              { -406, 10, -2 },
              { -32729, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                5,
                5,
                8,
                10,
                11,
                11,
                12,
                13,
                13,
                14,
                16,
                16,
                17,
                18,
                19,
                20,
                21,
                23,
                24,
                25,
                26,
                27
              },
              aid2 {
                12,
                22,
                15,
                18,
                9,
                4,
                14,
                15,
                17,
                19,
                20,
                16,
                18,
                23,
                21,
                24,
                25,
                26,
                22,
                27,
                29,
                28,
                28,
                29
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 634, 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 '00000371E07838004600000000000000000000000001200000003060
8000000000000081D000001A06000800000D16A0D822300F800006088C02A0520000030880242D
10488819060AC81C3636A5371A80716024E0112CB98788CCF0CE04000000000800000800000000
100000000000000000'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 "3-[3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxy-pro
pyl]-2-hydroxy-chromen-4-one"
      },
      {
        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 "3-[3-(4-chlorophenyl)-1-(5-chloro-2-thiophenyl)-3-hydroxyp
ropyl]-2-hydroxy-1-benzopyran-4-one"
      },
      {
        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 "3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxyp
ropyl]-2-hydroxychromen-4-one"
      },
      {
        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 "3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxyp
ropyl]-2-hydroxychromen-4-one"
      },
      {
        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 "3-[1-(5-chloranylthiophen-2-yl)-3-(4-chlorophenyl)-3-oxida
nyl-propyl]-2-oxidanyl-chromen-4-one"
      },
      {
        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 "3-[3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxy-pro
pyl]-2-hydroxy-chromone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-
9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25,27H,11H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XGZCHPQWRLBXDZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 56, 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 "446.0146355"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H16Cl2O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "447.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C2C(=C1)C(=O)C(=C(O2)O)C(CC(C3=CC=C(C=C3)Cl)O)C4=CC=
C(S4)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C2C(=C1)C(=O)C(=C(O2)O)C(CC(C3=CC=C(C=C3)Cl)O)C4=CC=
C(S4)Cl"
      },
      {
        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 { 95, 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 "446.0146355"
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}