PC-Compounds ::= {
  {
    id {
      id cid 44528705
    },
    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
      },
      element {
        cl,
        cl,
        o,
        o,
        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,
        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,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        31,
        33,
        7,
        22,
        20,
        11,
        13,
        14,
        9,
        19,
        20,
        8,
        9,
        21,
        11,
        37,
        38,
        39,
        40,
        17,
        18,
        20,
        41,
        42,
        43,
        15,
        16,
        26,
        44,
        15,
        45,
        46,
        16,
        47,
        48,
        49,
        50,
        51,
        52,
        23,
        53,
        54,
        24,
        55,
        56,
        22,
        57,
        58,
        27,
        28,
        59,
        60,
        25,
        61,
        62,
        25,
        63,
        64,
        65,
        66,
        29,
        30,
        31,
        67,
        32,
        68,
        34,
        69,
        35,
        70,
        33,
        33,
        71,
        36,
        72,
        36,
        73,
        74
      },
      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,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 9,
        below 21,
        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
        },
        conformers {
          {
            x {
              { 1, 10, 1 },
              { 9, 10, 0 },
              { 7866, 10, -3 },
              { 44019, 10, -4 },
              { 5, 10, 0 },
              { 6134, 10, -3 },
              { 7, 10, 0 },
              { 65, 10, -1 },
              { 6134, 10, -3 },
              { 5268, 10, -3 },
              { 55, 10, -1 },
              { 4, 10, 0 },
              { 55, 10, -1 },
              { 4, 10, 0 },
              { 5, 10, 0 },
              { 35, 10, -1 },
              { 44019, 10, -4 },
              { 6134, 10, -3 },
              { 7, 10, 0 },
              { 5268, 10, -3 },
              { 75, 10, -1 },
              { 7866, 10, -3 },
              { 44019, 10, -4 },
              { 6134, 10, -3 },
              { 5268, 10, -3 },
              { 35, 10, -1 },
              { 85, 10, -1 },
              { 7, 10, 0 },
              { 25, 10, -1 },
              { 4, 10, 0 },
              { 9, 10, 0 },
              { 75, 10, -1 },
              { 85, 10, -1 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 70826, 10, -4 },
              { 63923, 10, -4 },
              { 59219, 10, -4 },
              { 55234, 10, -4 },
              { 58049, 10, -4 },
              { 49174, 10, -4 },
              { 56077, 10, -4 },
              { 338, 10, -2 },
              { 5975, 10, -3 },
              { 5975, 10, -3 },
              { 34174, 10, -4 },
              { 41077, 10, -4 },
              { 55826, 10, -4 },
              { 48923, 10, -4 },
              { 3025, 10, -3 },
              { 3025, 10, -3 },
              { 41899, 10, -4 },
              { 37913, 10, -4 },
              { 67446, 10, -4 },
              { 6346, 10, -3 },
              { 66015, 10, -4 },
              { 73985, 10, -4 },
              { 80781, 10, -4 },
              { 84766, 10, -4 },
              { 37913, 10, -4 },
              { 41899, 10, -4 },
              { 6346, 10, -3 },
              { 67446, 10, -4 },
              { 48694, 10, -4 },
              { 56665, 10, -4 },
              { 881, 10, -2 },
              { 638, 10, -2 },
              { 219, 10, -2 },
              { 462, 10, -2 },
              { 719, 10, -2 },
              { 138, 10, -2 },
              { 381, 10, -2 },
              { 219, 10, -2 }
            },
            y {
              { 1201, 10, -3 },
              { 2933, 10, -3 },
              { -10311, 10, -4 },
              { -20311, 10, -4 },
              { 1201, 10, -3 },
              { -20311, 10, -4 },
              { -5311, 10, -4 },
              { 3349, 10, -4 },
              { -10311, 10, -4 },
              { -35311, 10, -4 },
              { 3349, 10, -4 },
              { 2933, 10, -3 },
              { 2067, 10, -3 },
              { 1201, 10, -3 },
              { 2933, 10, -3 },
              { 2067, 10, -3 },
              { -40311, 10, -4 },
              { -40311, 10, -4 },
              { -25311, 10, -4 },
              { -25311, 10, -4 },
              { 3349, 10, -4 },
              { -20311, 10, -4 },
              { -50311, 10, -4 },
              { -50311, 10, -4 },
              { -55311, 10, -4 },
              { 3799, 10, -3 },
              { 3349, 10, -4 },
              { 1201, 10, -3 },
              { 3799, 10, -3 },
              { 46651, 10, -4 },
              { 1201, 10, -3 },
              { 2067, 10, -3 },
              { 2067, 10, -3 },
              { 46651, 10, -4 },
              { 55311, 10, -4 },
              { 55311, 10, -4 },
              { 547, 10, -3 },
              { 9455, 10, -4 },
              { -4485, 10, -4 },
              { -11388, 10, -4 },
              { -32211, 10, -4 },
              { 1229, 10, -4 },
              { -2756, 10, -4 },
              { 2933, 10, -3 },
              { 16685, 10, -4 },
              { 24655, 10, -4 },
              { 9889, 10, -4 },
              { 5904, 10, -4 },
              { 31451, 10, -4 },
              { 35436, 10, -4 },
              { 24655, 10, -4 },
              { 16685, 10, -4 },
              { -34485, 10, -4 },
              { -41388, 10, -4 },
              { -41388, 10, -4 },
              { -34485, 10, -4 },
              { -3006, 10, -3 },
              { -3006, 10, -3 },
              { -26137, 10, -4 },
              { -19234, 10, -4 },
              { -49234, 10, -4 },
              { -56137, 10, -4 },
              { -56137, 10, -4 },
              { -49234, 10, -4 },
              { -6006, 10, -3 },
              { -6006, 10, -3 },
              { -202, 10, -3 },
              { 1201, 10, -3 },
              { 32621, 10, -4 },
              { 46651, 10, -4 },
              { 26039, 10, -4 },
              { 46651, 10, -4 },
              { 6068, 10, -3 },
              { 6068, 10, -3 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                21,
                21,
                26,
                26,
                27,
                28,
                29,
                30,
                31,
                32,
                34,
                35
              },
              aid2 {
                8,
                27,
                28,
                29,
                30,
                31,
                32,
                34,
                35,
                33,
                33,
                36,
                36
              }
            }
          }
        }
      }
    },
    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 { 703, 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 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 6
      },
      {
        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 '00000371F07B30000600000000000000000000000000000000003C78
C1020000000000014000001E02000000000D46E198263000830004008802215210000200002005
00088A41080A880A263281B31987300026C60198A80798C8E08E84000020000000040800004000
000008000000000000'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 "cyclohexyl-[2-(3,4-dichlorophenyl)-2-[2-(4-phenyl-1-piperi
dyl)ethyl]morpholin-4-yl]methanone"
      },
      {
        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 "cyclohexyl-[2-(3,4-dichlorophenyl)-2-[2-(4-phenyl-1-piperi
dinyl)ethyl]-4-morpholinyl]methanone"
      },
      {
        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 "cyclohexyl-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin
-1-yl)ethyl]morpholin-4-yl]methanone"
      },
      {
        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 "cyclohexyl-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin
-1-yl)ethyl]morpholin-4-yl]methanone"
      },
      {
        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 "cyclohexyl-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin
-1-yl)ethyl]morpholin-4-yl]methanone"
      },
      {
        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 "cyclohexyl-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin
o)ethyl]morpholino]methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C30H38Cl2N2O2/c31-27-12-11-26(21-28(27)32)30(22-3
4(19-20-36-30)29(35)25-9-5-2-6-10-25)15-18-33-16-13-24(14-17-33)23-7-3-1-4-8-2
3/h1,3-4,7-8,11-12,21,24-25H,2,5-6,9-10,13-20,22H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HMIOKDUCMSQBKY-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 { 67, 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 "528.2310338"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C30H38Cl2N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "529.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCC(CC1)C(=O)N2CCOC(C2)(CCN3CCC(CC3)C4=CC=CC=C4)C5=CC(=C
(C=C5)Cl)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCC(CC1)C(=O)N2CCOC(C2)(CCN3CCC(CC3)C4=CC=CC=C4)C5=CC(=C
(C=C5)Cl)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 328, 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 "528.2310338"
      }
    },
    count {
      heavy-atom 36,
      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
    }
  }
}