PC-Compounds ::= {
  {
    id {
      id cid 608926
    },
    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
      },
      element {
        br,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        24,
        24,
        24
      },
      aid2 {
        23,
        9,
        11,
        18,
        24,
        14,
        34,
        7,
        9,
        10,
        11,
        25,
        9,
        11,
        12,
        15,
        16,
        13,
        26,
        14,
        17,
        18,
        20,
        27,
        21,
        28,
        19,
        29,
        22,
        22,
        30,
        23,
        32,
        23,
        33,
        31,
        35,
        36,
        37
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 9,
        lbottom 11,
        right 12,
        rtop 13,
        rbottom 26,
        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
        },
        conformers {
          {
            x {
              { 78446, 10, -4 },
              { 44964, 10, -4 },
              { 62565, 10, -4 },
              { 25369, 10, -4 },
              { 25369, 10, -4 },
              { 62177, 10, -4 },
              { 67177, 10, -4 },
              { 5135, 10, -3 },
              { 52395, 10, -4 },
              { 66244, 10, -4 },
              { 60486, 10, -4 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 60366, 10, -4 },
              { 7619, 10, -3 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 64434, 10, -4 },
              { 80257, 10, -4 },
              { 4269, 10, -3 },
              { 74379, 10, -4 },
              { 25369, 10, -4 },
              { 73343, 10, -4 },
              { 3732, 10, -3 },
              { 542, 10, -2 },
              { 79834, 10, -4 },
              { 5672, 10, -3 },
              { 5672, 10, -3 },
              { 4269, 10, -3 },
              { 6079, 10, -3 },
              { 86423, 10, -4 },
              { 2, 10, 0 },
              { 19169, 10, -4 },
              { 25369, 10, -4 },
              { 31569, 10, -4 }
            },
            y {
              { 46783, 10, -4 },
              { 14853, 10, -4 },
              { -15632, 10, -4 },
              { -36783, 10, -4 },
              { -16783, 10, -4 },
              { 10241, 10, -4 },
              { 1581, 10, -4 },
              { -1783, 10, -4 },
              { 8162, 10, -4 },
              { 19377, 10, -4 },
              { -585, 10, -3 },
              { -6783, 10, -4 },
              { -16783, 10, -4 },
              { -21783, 10, -4 },
              { 27467, 10, -4 },
              { 20422, 10, -4 },
              { -21783, 10, -4 },
              { -31783, 10, -4 },
              { -31783, 10, -4 },
              { 36602, 10, -4 },
              { 29558, 10, -4 },
              { -36783, 10, -4 },
              { 37648, 10, -4 },
              { -46783, 10, -4 },
              { 933, 10, -4 },
              { -3683, 10, -4 },
              { 26819, 10, -4 },
              { 15406, 10, -4 },
              { -18683, 10, -4 },
              { -34883, 10, -4 },
              { -42983, 10, -4 },
              { 41618, 10, -4 },
              { 30206, 10, -4 },
              { -19883, 10, -4 },
              { -46783, 10, -4 },
              { -52983, 10, -4 },
              { -46783, 10, -4 }
            },
            style {
              annotation {
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                10,
                10,
                13,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21
              },
              aid2 {
                12,
                15,
                16,
                14,
                17,
                18,
                20,
                21,
                19,
                22,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 531, 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 4
      },
      {
        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 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 '00000371C07B38000010000000000000000000000001600000003060
00000000000000014000001E0058080001AC0C81980232C682620600880225525000820C002122
041AA80106ECE80D262ACEF19B84702B64C411CBFB9790C0300E00002100000840000000420000
108000000000000000'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 "1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxy-phenyl)methylene
]pyrazolidine-3,5-dione"
      },
      {
        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 "1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methyliden
e]pyrazolidine-3,5-dione"
      },
      {
        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 "1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methyliden
e]pyrazolidine-3,5-dione"
      },
      {
        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 "1-(4-bromophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methyliden
e]pyrazolidine-3,5-dione"
      },
      {
        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 "1-(4-bromophenyl)-4-[(3-methoxy-2-oxidanyl-phenyl)methylid
ene]pyrazolidine-3,5-dione"
      },
      {
        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 "1-(4-bromophenyl)-4-(2-hydroxy-3-methoxy-benzylidene)pyraz
olidine-3,5-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H13BrN2O4/c1-24-14-4-2-3-10(15(14)21)9-13-16(2
2)19-20(17(13)23)12-7-5-11(18)6-8-12/h2-9,21H,1H3,(H,19,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BCYOBRRMFNGTQC-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 { 31, 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 "388.00587"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H13BrN2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "389.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC=CC(=C1O)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC=CC(=C1O)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)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 { 789, 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 "388.00587"
      }
    },
    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
    }
  }
}