PC-Compounds ::= {
  {
    id {
      id cid 69249616
    },
    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,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77
      },
      element {
        cl,
        cl,
        o,
        o,
        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,
        c,
        c,
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        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        33,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39
      },
      aid2 {
        31,
        34,
        22,
        26,
        18,
        30,
        10,
        15,
        16,
        13,
        14,
        17,
        24,
        27,
        30,
        18,
        64,
        65,
        11,
        12,
        18,
        13,
        40,
        41,
        14,
        42,
        43,
        44,
        45,
        46,
        47,
        19,
        48,
        49,
        20,
        50,
        51,
        21,
        52,
        53,
        23,
        54,
        55,
        23,
        56,
        57,
        22,
        58,
        59,
        24,
        25,
        60,
        61,
        62,
        63,
        28,
        29,
        27,
        68,
        69,
        66,
        67,
        31,
        70,
        32,
        71,
        33,
        34,
        34,
        72,
        35,
        36,
        37,
        73,
        38,
        74,
        39,
        75,
        39,
        76,
        77
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 22,
        above 3,
        top 21,
        bottom 24,
        below 25,
        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,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77
        },
        conformers {
          {
            x {
              { 109544, 10, -4 },
              { 99544, 10, -4 },
              { 88204, 10, -4 },
              { 43116, 10, -4 },
              { 53564, 10, -4 },
              { 39696, 10, -4 },
              { 59544, 10, -4 },
              { 70884, 10, -4 },
              { 58204, 10, -4 },
              { 49544, 10, -4 },
              { 44544, 10, -4 },
              { 59544, 10, -4 },
              { 49544, 10, -4 },
              { 64544, 10, -4 },
              { 36276, 10, -4 },
              { 33268, 10, -4 },
              { 64544, 10, -4 },
              { 49544, 10, -4 },
              { 26428, 10, -4 },
              { 2342, 10, -3 },
              { 74544, 10, -4 },
              { 79544, 10, -4 },
              { 2, 10, 0 },
              { 70884, 10, -4 },
              { 84544, 10, -4 },
              { 88204, 10, -4 },
              { 79544, 10, -4 },
              { 94544, 10, -4 },
              { 79544, 10, -4 },
              { 62224, 10, -4 },
              { 99544, 10, -4 },
              { 84544, 10, -4 },
              { 62224, 10, -4 },
              { 94544, 10, -4 },
              { 70884, 10, -4 },
              { 53564, 10, -4 },
              { 70884, 10, -4 },
              { 53564, 10, -4 },
              { 62224, 10, -4 },
              { 39795, 10, -4 },
              { 39795, 10, -4 },
              { 6537, 10, -3 },
              { 58468, 10, -4 },
              { 43718, 10, -4 },
              { 50621, 10, -4 },
              { 69294, 10, -4 },
              { 69294, 10, -4 },
              { 42382, 10, -4 },
              { 36276, 10, -4 },
              { 31148, 10, -4 },
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              { 58718, 10, -4 },
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              { 28548, 10, -4 },
              { 21059, 10, -4 },
              { 17314, 10, -4 },
              { 23421, 10, -4 },
              { 8037, 10, -3 },
              { 73468, 10, -4 },
              { 16015, 10, -4 },
              { 14631, 10, -4 },
              { 68764, 10, -4 },
              { 64778, 10, -4 },
              { 58204, 10, -4 },
              { 63574, 10, -4 },
              { 75559, 10, -4 },
              { 8353, 10, -3 },
              { 90325, 10, -4 },
              { 9431, 10, -3 },
              { 97644, 10, -4 },
              { 73344, 10, -4 },
              { 81444, 10, -4 },
              { 76253, 10, -4 },
              { 48194, 10, -4 },
              { 76253, 10, -4 },
              { 48194, 10, -4 },
              { 62224, 10, -4 }
            },
            y {
              { 144, 10, -2 },
              { 3172, 10, -3 },
              { -7921, 10, -4 },
              { 49381, 10, -4 },
              { -1792, 10, -3 },
              { 33457, 10, -4 },
              { 144, 10, -2 },
              { -1792, 10, -3 },
              { 4672, 10, -3 },
              { 3172, 10, -3 },
              { 2306, 10, -3 },
              { 3172, 10, -3 },
              { 144, 10, -2 },
              { 2306, 10, -3 },
              { 42854, 10, -4 },
              { 25798, 10, -4 },
              { 574, 10, -3 },
              { 4172, 10, -3 },
              { 4459, 10, -3 },
              { 27533, 10, -4 },
              { 574, 10, -3 },
              { -2921, 10, -4 },
              { 3693, 10, -3 },
              { -7921, 10, -4 },
              { 574, 10, -3 },
              { -1792, 10, -3 },
              { -2292, 10, -3 },
              { 574, 10, -3 },
              { 144, 10, -2 },
              { -2292, 10, -3 },
              { 144, 10, -2 },
              { 2306, 10, -3 },
              { -3292, 10, -3 },
              { 2306, 10, -3 },
              { -3792, 10, -3 },
              { -3792, 10, -3 },
              { -4792, 10, -3 },
              { -4792, 10, -3 },
              { -5292, 10, -3 },
              { 27045, 10, -4 },
              { 19075, 10, -4 },
              { 33841, 10, -4 },
              { 37826, 10, -4 },
              { 1228, 10, -3 },
              { 8294, 10, -4 },
              { 19075, 10, -4 },
              { 27045, 10, -4 },
              { 4393, 10, -3 },
              { 49054, 10, -4 },
              { 19971, 10, -4 },
              { 22697, 10, -4 },
              { 3619, 10, -4 },
              { -366, 10, -4 },
              { 50416, 10, -4 },
              { 4769, 10, -3 },
              { 26456, 10, -4 },
              { 21333, 10, -4 },
              { 786, 10, -3 },
              { 11846, 10, -4 },
              { 41679, 10, -4 },
              { 3383, 10, -3 },
              { -2094, 10, -4 },
              { -8997, 10, -4 },
              { 5292, 10, -3 },
              { 4362, 10, -3 },
              { -2767, 10, -3 },
              { -2767, 10, -3 },
              { -23747, 10, -4 },
              { -16844, 10, -4 },
              { 37, 10, -3 },
              { 144, 10, -2 },
              { 2843, 10, -3 },
              { -3482, 10, -3 },
              { -3482, 10, -3 },
              { -5102, 10, -3 },
              { -5102, 10, -3 },
              { -5912, 10, -3 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                22,
                25,
                25,
                28,
                29,
                31,
                32,
                33,
                33,
                35,
                36,
                37,
                38
              },
              aid2 {
                21,
                28,
                29,
                31,
                32,
                34,
                34,
                35,
                36,
                37,
                38,
                39,
                39
              }
            }
          }
        }
      }
    },
    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 { 842, 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 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 7
      },
      {
        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 '00000371F07BB0000600000000000000000000000000000000003C78
B1020000000000014000001E02100000000CCEE198263000834004008802215210008200002405
00088A41880EC80A663281F73997310866C60198A9879CC8E08E84000020000000040800004000
000008000000000000'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-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl
]-4-(1-piperidyl)piperidine-4-carboxamide"
      },
      {
        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-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl
]-4-(1-piperidinyl)-4-piperidinecarboxamide"
      },
      {
        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-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl
]-4-piperidin-1-ylpiperidine-4-carboxamide"
      },
      {
        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-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl
]-4-piperidin-1-ylpiperidine-4-carboxamide"
      },
      {
        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-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2
-yl]ethyl]-4-piperidin-1-yl-piperidine-4-carboxamide"
      },
      {
        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-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl
]-4-piperidino-isonipecotamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C30H38Cl2N4O3/c31-25-10-9-24(21-26(25)32)30(22-35
(19-20-39-30)27(37)23-7-3-1-4-8-23)13-18-34-16-11-29(12-17-34,28(33)38)36-14-5
-2-6-15-36/h1,3-4,7-10,21H,2,5-6,11-20,22H2,(H2,33,38)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ASCJKFYWDHATTL-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 { 42, 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 "572.2320965"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C30H38Cl2N4O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "573.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCN(CC1)C2(CCN(CC2)CCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC(=
C(C=C5)Cl)Cl)C(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCN(CC1)C2(CCN(CC2)CCC3(CN(CCO3)C(=O)C4=CC=CC=C4)C5=CC(=
C(C=C5)Cl)Cl)C(=O)N"
      },
      {
        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 { 791, 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 "572.2320965"
      }
    },
    count {
      heavy-atom 39,
      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
    }
  }
}