PC-Compounds ::= {
  {
    id {
      id cid 91771
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      element {
        br,
        s,
        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,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34
      },
      aid2 {
        35,
        18,
        25,
        18,
        51,
        17,
        7,
        8,
        11,
        36,
        7,
        9,
        12,
        37,
        38,
        39,
        10,
        40,
        41,
        10,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        42,
        20,
        43,
        22,
        44,
        23,
        45,
        21,
        20,
        46,
        47,
        25,
        26,
        24,
        48,
        24,
        49,
        27,
        28,
        29,
        50,
        31,
        32,
        30,
        52,
        30,
        53,
        54,
        33,
        55,
        34,
        56,
        35,
        57,
        35,
        58
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 7,
        top 8,
        bottom 11,
        below 36,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 7,
        top 9,
        bottom 12,
        below 37,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 72641, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 55321, 10, -4 },
              { 7248, 10, -3 },
              { 90401, 10, -4 },
              { 81301, 10, -4 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 81461, 10, -4 },
              { 90482, 10, -4 },
              { 38, 10, -1 },
              { 81301, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 38, 10, -1 },
              { 29061, 10, -4 },
              { 72641, 10, -4 },
              { 29061, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 7801, 10, -3 },
              { 58612, 10, -4 },
              { 6186, 10, -3 },
              { 57875, 10, -4 },
              { 87407, 10, -4 },
              { 83422, 10, -4 },
              { 67076, 10, -4 },
              { 95734, 10, -4 },
              { 86671, 10, -4 },
              { 58612, 10, -4 },
              { 81437, 10, -4 },
              { 95863, 10, -4 },
              { 86671, 10, -4 },
              { 58612, 10, -4 },
              { 29132, 10, -4 },
              { 63981, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 58612, 10, -4 },
              { 86671, 10, -4 },
              { 58612, 10, -4 },
              { 86671, 10, -4 }
            },
            y {
              { 556, 10, -2 },
              { -494, 10, -2 },
              { -494, 10, -2 },
              { -194, 10, -2 },
              { -144, 10, -2 },
              { -294, 10, -2 },
              { -194, 10, -2 },
              { -194, 10, -2 },
              { -344, 10, -2 },
              { -294, 10, -2 },
              { -44, 10, -2 },
              { -344, 10, -2 },
              { -44815, 10, -4 },
              { -34468, 10, -4 },
              { 6, 10, -2 },
              { 6, 10, -2 },
              { -294, 10, -2 },
              { -444, 10, -2 },
              { -50093, 10, -4 },
              { -44884, 10, -4 },
              { -344, 10, -2 },
              { 106, 10, -2 },
              { 106, 10, -2 },
              { 156, 10, -2 },
              { -444, 10, -2 },
              { -29053, 10, -4 },
              { 256, 10, -2 },
              { -49747, 10, -4 },
              { -34192, 10, -4 },
              { -44608, 10, -4 },
              { 306, 10, -2 },
              { 306, 10, -2 },
              { 406, 10, -2 },
              { 406, 10, -2 },
              { 456, 10, -2 },
              { -113, 10, -2 },
              { -263, 10, -2 },
              { -13574, 10, -4 },
              { -20477, 10, -4 },
              { -20477, 10, -4 },
              { -13574, 10, -4 },
              { -47853, 10, -4 },
              { -31307, 10, -4 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { -56293, 10, -4 },
              { -47964, 10, -4 },
              { 137, 10, -2 },
              { 137, 10, -2 },
              { -22854, 10, -4 },
              { -556, 10, -2 },
              { -55946, 10, -4 },
              { -31071, 10, -4 },
              { -47729, 10, -4 },
              { 275, 10, -2 },
              { 275, 10, -2 },
              { 437, 10, -2 },
              { 437, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                wavy,
                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 {
                2,
                2,
                5,
                6,
                9,
                9,
                10,
                11,
                11,
                12,
                12,
                13,
                14,
                15,
                16,
                17,
                19,
                21,
                21,
                22,
                23,
                25,
                26,
                27,
                27,
                28,
                29,
                31,
                32,
                33,
                34
              },
              aid2 {
                18,
                25,
                11,
                12,
                10,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                22,
                23,
                21,
                20,
                25,
                26,
                24,
                24,
                28,
                29,
                31,
                32,
                30,
                30,
                33,
                34,
                35,
                35
              }
            }
          }
        }
      }
    },
    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 { 794, 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 3
      },
      {
        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 1
      },
      {
        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 3
      },
      {
        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 '00000371E07830004010000000000000000000000000000000003060
C1830000000000C15400001A0440080001AD0480D8003001800002088802A05200000200002428
140888190000E8082032A01510802100208000088B970888C08EC2000000001400008400040000
280000000000000000'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-[3-[4-(4-bromophenyl)phenyl]tetralin-1-yl]-2-hydroxy-thi
ochromen-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthale
n-1-yl]-2-hydroxy-1-benzothiopyran-4-one"
      },
      {
        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-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthale
n-1-yl]-2-hydroxythiochromen-4-one"
      },
      {
        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-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthale
n-1-yl]-2-hydroxythiochromen-4-one"
      },
      {
        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-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthale
n-1-yl]-2-oxidanyl-thiochromen-4-one"
      },
      {
        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-[3-[4-(4-bromophenyl)phenyl]tetralin-1-yl]-2-hydroxy-thi
ochromen-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(1
2-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/
h1-16,23,27,34H,17-18H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VSVAQRUUFVBBFS-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 { 83, 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 "538.06021"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C31H23BrO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "539.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=
CC=C(C=C6)Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=
CC=C(C=C6)Br"
      },
      {
        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 { 626, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "538.06021"
      }
    },
    count {
      heavy-atom 35,
      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
    }
  }
}