PC-Compounds ::= {
  {
    id {
      id cid 67565050
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80
      },
      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,
        c,
        c,
        c,
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        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
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        12,
        13,
        13,
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        17,
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        20,
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        23,
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        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        37,
        37,
        38,
        39,
        39
      },
      aid2 {
        38,
        40,
        17,
        22,
        30,
        31,
        10,
        15,
        16,
        13,
        14,
        20,
        25,
        28,
        29,
        22,
        64,
        65,
        11,
        12,
        17,
        13,
        41,
        42,
        14,
        43,
        44,
        22,
        45,
        46,
        47,
        18,
        48,
        49,
        19,
        50,
        51,
        24,
        21,
        52,
        53,
        21,
        54,
        55,
        23,
        56,
        57,
        58,
        59,
        25,
        60,
        61,
        26,
        27,
        62,
        63,
        32,
        66,
        33,
        67,
        30,
        68,
        69,
        31,
        70,
        71,
        34,
        72,
        73,
        74,
        35,
        75,
        35,
        76,
        36,
        37,
        77,
        38,
        78,
        39,
        79,
        40,
        40,
        80
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 6,
        top 11,
        bottom 12,
        below 17,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 7,
        top 11,
        bottom 22,
        below 45,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 5,
        top 28,
        bottom 34,
        below 72,
        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,
          78,
          79,
          80
        },
        conformers {
          {
            x {
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              { 80981, 10, -4 },
              { 51736, 10, -4 },
              { 29019, 10, -4 },
              { 89641, 10, -4 },
              { 6266, 10, -3 },
              { 55, 10, -1 },
              { 7232, 10, -3 },
              { 3768, 10, -3 },
              { 55, 10, -1 },
              { 4634, 10, -3 },
              { 6366, 10, -3 },
              { 4634, 10, -3 },
              { 6366, 10, -3 },
              { 72057, 10, -4 },
              { 60924, 10, -4 },
              { 5, 10, 0 },
              { 79718, 10, -4 },
              { 68584, 10, -4 },
              { 55, 10, -1 },
              { 77981, 10, -4 },
              { 3768, 10, -3 },
              { 6366, 10, -3 },
              { 4, 10, 0 },
              { 6366, 10, -3 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 7232, 10, -3 },
              { 80981, 10, -4 },
              { 80981, 10, -4 },
              { 89641, 10, -4 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 80981, 10, -4 },
              { 2, 10, 0 },
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              { 80981, 10, -4 },
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              { 68957, 10, -4 },
              { 76807, 10, -4 },
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              { 55098, 10, -4 },
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              { 381, 10, -2 },
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              { 66215, 10, -4 },
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              { 76996, 10, -4 },
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              { 91762, 10, -4 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 138, 10, -2 },
              { 66951, 10, -4 },
              { 9501, 10, -3 },
              { 9501, 10, -3 }
            },
            y {
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              { -63852, 10, -4 },
              { 59656, 10, -4 },
              { 26148, 10, -4 },
              { -18852, 10, -4 },
              { 47576, 10, -4 },
              { 21148, 10, -4 },
              { -8852, 10, -4 },
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              { 41148, 10, -4 },
              { 36148, 10, -4 },
              { 36148, 10, -4 },
              { 26148, 10, -4 },
              { 26148, 10, -4 },
              { 44156, 10, -4 },
              { 57424, 10, -4 },
              { 49808, 10, -4 },
              { 50584, 10, -4 },
              { 63852, 10, -4 },
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              { 49808, 10, -4 },
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              { 58469, 10, -4 },
              { -18852, 10, -4 },
              { -3852, 10, -4 },
              { -23852, 10, -4 },
              { -8852, 10, -4 },
              { 41148, 10, -4 },
              { 58469, 10, -4 },
              { -33852, 10, -4 },
              { 49808, 10, -4 },
              { -38852, 10, -4 },
              { -38852, 10, -4 },
              { -48852, 10, -4 },
              { -48852, 10, -4 },
              { -53852, 10, -4 },
              { 41974, 10, -4 },
              { 35072, 10, -4 },
              { 35072, 10, -4 },
              { 41974, 10, -4 },
              { 19948, 10, -4 },
              { 20322, 10, -4 },
              { 27225, 10, -4 },
              { 38786, 10, -4 },
              { 4017, 10, -3 },
              { 62793, 10, -4 },
              { 55304, 10, -4 },
              { 45214, 10, -4 },
              { 52704, 10, -4 },
              { 69221, 10, -4 },
              { 67837, 10, -4 },
              { 12225, 10, -4 },
              { 5322, 10, -4 },
              { 60432, 10, -4 },
              { 66538, 10, -4 },
              { 5071, 10, -4 },
              { 11974, 10, -4 },
              { -2775, 10, -4 },
              { -9678, 10, -4 },
              { 8048, 10, -4 },
              { 8048, 10, -4 },
              { 35779, 10, -4 },
              { 63838, 10, -4 },
              { -17775, 10, -4 },
              { -24678, 10, -4 },
              { 898, 10, -4 },
              { 898, 10, -4 },
              { -26952, 10, -4 },
              { -9929, 10, -4 },
              { -3026, 10, -4 },
              { 35779, 10, -4 },
              { 63838, 10, -4 },
              { 49808, 10, -4 },
              { -35752, 10, -4 },
              { -35752, 10, -4 },
              { -51952, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                13,
                24,
                24,
                26,
                27,
                30,
                32,
                33,
                34,
                34,
                36,
                37,
                38,
                39
              },
              aid2 {
                17,
                22,
                26,
                27,
                32,
                33,
                34,
                35,
                35,
                36,
                37,
                38,
                39,
                40,
                40
              }
            }
          }
        }
      }
    },
    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 { 852, 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 6
      },
      {
        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 9
      },
      {
        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
B1020000000000014000001E02100000000CBEE198263000834004008802A15210000200002405
00088A41880AC80A663281F73997310024D00198A9879CCBE0AE04000020000000040800004000
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 "4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propy
l]-4-(1-piperidyl)piperidine-2-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 "4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)-4-morpholinyl]propy
l]-4-(1-piperidinyl)-2-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 "4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propy
l]-4-piperidin-1-ylpiperidine-2-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 "4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propy
l]-4-piperidin-1-ylpiperidine-2-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-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propyl]-4-(phen
ylcarbonyl)-4-piperidin-1-yl-piperidine-2-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 "4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholino]propyl]-4
-piperidino-pipecolinamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C31H40Cl2N4O3/c32-25-11-10-24(20-26(25)33)28-22-3
5(18-19-40-28)13-7-14-36-17-12-31(21-27(36)30(34)39,37-15-5-2-6-16-37)29(38)23
-8-3-1-4-9-23/h1,3-4,8-11,20,27-28H,2,5-7,12-19,21-22H2,(H2,34,39)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "OHKZOJLYRGYYTF-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 { 47, 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 "586.2477465"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C31H40Cl2N4O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "587.6"
      },
      {
        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(C(C2)C(=O)N)CCCN3CCOC(C3)C4=CC(=C(C=C4)Cl
)Cl)C(=O)C5=CC=CC=C5"
      },
      {
        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(C(C2)C(=O)N)CCCN3CCOC(C3)C4=CC(=C(C=C4)Cl
)Cl)C(=O)C5=CC=CC=C5"
      },
      {
        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 "586.2477465"
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}