PC-Compounds ::= {
  {
    id {
      id cid 53364489
    },
    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
      },
      element {
        br,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        27,
        13,
        7,
        11,
        13,
        5,
        13,
        17,
        6,
        20,
        8,
        12,
        28,
        9,
        29,
        30,
        10,
        31,
        32,
        11,
        33,
        34,
        35,
        36,
        14,
        37,
        38,
        15,
        16,
        18,
        39,
        19,
        40,
        20,
        41,
        21,
        42,
        21,
        43,
        22,
        44,
        23,
        24,
        25,
        45,
        26,
        46,
        27,
        47,
        27,
        48
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 12,
        below 28,
        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
        },
        conformers {
          {
            x {
              { 99058, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 81097, 10, -4 },
              { 87788, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 73007, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 82788, 10, -4 },
              { 2, 10, 0 },
              { 86856, 10, -4 },
              { 96801, 10, -4 },
              { 80978, 10, -4 },
              { 100868, 10, -4 },
              { 85045, 10, -4 },
              { 9499, 10, -3 },
              { 54641, 10, -4 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 67287, 10, -4 },
              { 59316, 10, -4 },
              { 78067, 10, -4 },
              { 74082, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 68399, 10, -4 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 100445, 10, -4 },
              { 74812, 10, -4 },
              { 107034, 10, -4 },
              { 81401, 10, -4 }
            },
            y {
              { -41783, 10, -4 },
              { 6783, 10, -4 },
              { 21783, 10, -4 },
              { 6783, 10, -4 },
              { 1085, 10, -3 },
              { 3419, 10, -4 },
              { 26783, 10, -4 },
              { 36783, 10, -4 },
              { 41783, 10, -4 },
              { 36783, 10, -4 },
              { 26783, 10, -4 },
              { 21783, 10, -4 },
              { 11783, 10, -4 },
              { 26783, 10, -4 },
              { 21783, 10, -4 },
              { 36783, 10, -4 },
              { -3162, 10, -4 },
              { 26783, 10, -4 },
              { 41783, 10, -4 },
              { -5241, 10, -4 },
              { 36783, 10, -4 },
              { -14377, 10, -4 },
              { -15422, 10, -4 },
              { -22467, 10, -4 },
              { -24558, 10, -4 },
              { -31602, 10, -4 },
              { -32648, 10, -4 },
              { 20583, 10, -4 },
              { 42609, 10, -4 },
              { 35706, 10, -4 },
              { 46532, 10, -4 },
              { 46532, 10, -4 },
              { 35706, 10, -4 },
              { 42609, 10, -4 },
              { 20957, 10, -4 },
              { 2786, 10, -3 },
              { 17034, 10, -4 },
              { 17034, 10, -4 },
              { 15583, 10, -4 },
              { 39883, 10, -4 },
              { -7311, 10, -4 },
              { 23683, 10, -4 },
              { 47983, 10, -4 },
              { 39883, 10, -4 },
              { -10406, 10, -4 },
              { -21819, 10, -4 },
              { -25206, 10, -4 },
              { -36618, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                6,
                7,
                14,
                14,
                15,
                16,
                17,
                18,
                19,
                22,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                5,
                17,
                6,
                20,
                12,
                15,
                16,
                18,
                19,
                20,
                21,
                21,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 491, 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 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 0
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E07BA0000010000000000000000000000001600000003C60
8000000000000001D000001E0048000001AC28C11E043D8093080000AA03346754008204043192
041E98203874B88860A2C09111942000688602C8CA371080C00E02000000000000000400000000
000000000000000000'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 "(2-benzyl-1-piperidyl)-[4-(4-bromophenyl)triazol-1-yl]meth
anone"
      },
      {
        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 "[4-(4-bromophenyl)-1-triazolyl]-[2-(phenylmethyl)-1-piperi
dinyl]methanone"
      },
      {
        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 "(2-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]me
thanone"
      },
      {
        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 "(2-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]me
thanone"
      },
      {
        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 "[4-(4-bromophenyl)-1,2,3-triazol-1-yl]-[2-(phenylmethyl)pi
peridin-1-yl]methanone"
      },
      {
        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 "(2-benzylpiperidino)-[4-(4-bromophenyl)triazol-1-yl]methan
one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H21BrN4O/c22-18-11-9-17(10-12-18)20-15-26(24-2
3-20)21(27)25-13-5-4-8-19(25)14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19H,4-5,8,13-
14H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CJRUAEPWPPDNAV-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 { 48, 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 "424.08987"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H21BrN4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "425.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)Br"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 51, 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 "424.08987"
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}