PC-Compounds ::= {
  {
    id {
      id cid 24747642
    },
    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 {
        br,
        cl,
        o,
        o,
        n,
        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,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        24,
        45,
        10,
        11,
        13,
        6,
        8,
        9,
        7,
        25,
        26,
        12,
        13,
        27,
        10,
        28,
        29,
        11,
        30,
        31,
        32,
        33,
        34,
        35,
        15,
        16,
        14,
        19,
        20,
        17,
        36,
        18,
        37,
        21,
        38,
        21,
        39,
        22,
        40,
        23,
        41,
        42,
        24,
        43,
        24,
        44
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 12,
        bottom 13,
        below 27,
        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 {
              { 4403, 10, -3 },
              { 0, 10, 0 },
              { 87331, 10, -4 },
              { 35369, 10, -4 },
              { 7001, 10, -3 },
              { 6135, 10, -3 },
              { 5269, 10, -3 },
              { 7001, 10, -3 },
              { 78671, 10, -4 },
              { 78671, 10, -4 },
              { 87331, 10, -4 },
              { 5269, 10, -3 },
              { 4403, 10, -3 },
              { 4403, 10, -3 },
              { 4403, 10, -3 },
              { 6135, 10, -3 },
              { 4403, 10, -3 },
              { 6135, 10, -3 },
              { 35369, 10, -4 },
              { 5269, 10, -3 },
              { 5269, 10, -3 },
              { 35369, 10, -4 },
              { 5269, 10, -3 },
              { 4403, 10, -3 },
              { 57365, 10, -4 },
              { 65335, 10, -4 },
              { 5269, 10, -3 },
              { 6789, 10, -3 },
              { 63905, 10, -4 },
              { 74685, 10, -4 },
              { 82656, 10, -4 },
              { 82656, 10, -4 },
              { 74685, 10, -4 },
              { 89451, 10, -4 },
              { 93437, 10, -4 },
              { 3866, 10, -3 },
              { 6672, 10, -3 },
              { 3866, 10, -3 },
              { 6672, 10, -3 },
              { 3, 10, 0 },
              { 58059, 10, -4 },
              { 5269, 10, -3 },
              { 3, 10, 0 },
              { 58059, 10, -4 },
              { 1, 10, 0 }
            },
            y {
              { 0, 10, 0 },
              { 381, 10, -2 },
              { 55, 10, -1 },
              { 45, 10, -1 },
              { 45, 10, -1 },
              { 4, 10, 0 },
              { 45, 10, -1 },
              { 55, 10, -1 },
              { 4, 10, 0 },
              { 6, 10, 0 },
              { 45, 10, -1 },
              { 55, 10, -1 },
              { 4, 10, 0 },
              { 3, 10, 0 },
              { 6, 10, 0 },
              { 6, 10, 0 },
              { 7, 10, 0 },
              { 7, 10, 0 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 75, 10, -1 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 3525, 10, -3 },
              { 3525, 10, -3 },
              { 388, 10, -2 },
              { 60826, 10, -4 },
              { 53923, 10, -4 },
              { 3525, 10, -3 },
              { 3525, 10, -3 },
              { 6475, 10, -3 },
              { 6475, 10, -3 },
              { 39174, 10, -4 },
              { 46077, 10, -4 },
              { 569, 10, -2 },
              { 569, 10, -2 },
              { 731, 10, -2 },
              { 731, 10, -2 },
              { 281, 10, -2 },
              { 281, 10, -2 },
              { 812, 10, -2 },
              { 119, 10, -2 },
              { 119, 10, -2 },
              { 381, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                12,
                12,
                14,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                22,
                23
              },
              aid2 {
                6,
                15,
                16,
                19,
                20,
                17,
                18,
                21,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 37, 10, 1 }
      },
      {
        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 1
      },
      {
        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 '00000371E07A30000410000000000000000000000000000000003C60
80000000000000014000001E0040000001AD04E198063000830004008802A05200000200002400
040888010800E80A203A809511872100208000988B971888C08E82000000000000000400000000
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 "1-(4-bromophenyl)-3-morpholino-2-phenyl-propan-1-one;hydro
chloride"
      },
      {
        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 "1-(4-bromophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone;h
ydrochloride"
      },
      {
        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 "1-(4-bromophenyl)-3-morpholin-4-yl-2-phenylpropan-1-one;hy
drochloride"
      },
      {
        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 "1-(4-bromophenyl)-3-morpholin-4-yl-2-phenylpropan-1-one;hy
drochloride"
      },
      {
        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 "1-(4-bromophenyl)-3-morpholin-4-yl-2-phenyl-propan-1-one;h
ydrochloride"
      },
      {
        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 "1-(4-bromophenyl)-3-morpholino-2-phenyl-propan-1-one;hydro
chloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H20BrNO2.ClH/c20-17-8-6-16(7-9-17)19(22)18(15-
4-2-1-3-5-15)14-21-10-12-23-13-11-21;/h1-9,18H,10-14H2;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RKTJHWJHBYOHTQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "409.04442"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H21BrClNO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "410.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Br.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Br.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 { 295, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "409.04442"
      }
    },
    count {
      heavy-atom 24,
      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 2,
      tautomers -1
    }
  }
}