PC-Compounds ::= {
  {
    id {
      id cid 15462739
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        32,
        32,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        38,
        39
      },
      aid2 {
        31,
        33,
        37,
        38,
        19,
        26,
        29,
        10,
        13,
        14,
        15,
        16,
        21,
        23,
        25,
        29,
        11,
        12,
        40,
        17,
        41,
        42,
        18,
        43,
        44,
        15,
        45,
        46,
        16,
        47,
        48,
        49,
        50,
        51,
        52,
        20,
        53,
        54,
        20,
        55,
        56,
        22,
        23,
        24,
        59,
        60,
        22,
        57,
        58,
        61,
        62,
        63,
        64,
        27,
        28,
        26,
        65,
        66,
        67,
        68,
        31,
        69,
        32,
        70,
        30,
        34,
        71,
        72,
        33,
        33,
        73,
        35,
        36,
        38,
        74,
        37,
        75,
        39,
        39,
        76
      },
      order {
        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,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 5,
        top 22,
        bottom 23,
        below 24,
        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
        },
        conformers {
          {
            x {
              { 101962, 10, -4 },
              { 91962, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 41962, 10, -4 },
              { 51962, 10, -4 },
              { 63301, 10, -4 },
              { 36962, 10, -4 },
              { 41962, 10, -4 },
              { 26962, 10, -4 },
              { 51962, 10, -4 },
              { 36962, 10, -4 },
              { 56962, 10, -4 },
              { 41962, 10, -4 },
              { 36962, 10, -4 },
              { 21962, 10, -4 },
              { 71962, 10, -4 },
              { 26962, 10, -4 },
              { 56962, 10, -4 },
              { 66962, 10, -4 },
              { 63301, 10, -4 },
              { 76962, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 86962, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 91962, 10, -4 },
              { 76962, 10, -4 },
              { 86962, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 43162, 10, -4 },
              { 46711, 10, -4 },
              { 46711, 10, -4 },
              { 21135, 10, -4 },
              { 28038, 10, -4 },
              { 57788, 10, -4 },
              { 50885, 10, -4 },
              { 32212, 10, -4 },
              { 32212, 10, -4 },
              { 61711, 10, -4 },
              { 61711, 10, -4 },
              { 36135, 10, -4 },
              { 43038, 10, -4 },
              { 42788, 10, -4 },
              { 35885, 10, -4 },
              { 17212, 10, -4 },
              { 17212, 10, -4 },
              { 51135, 10, -4 },
              { 58038, 10, -4 },
              { 28038, 10, -4 },
              { 21135, 10, -4 },
              { 72788, 10, -4 },
              { 65885, 10, -4 },
              { 61181, 10, -4 },
              { 57196, 10, -4 },
              { 67976, 10, -4 },
              { 75947, 10, -4 },
              { 82742, 10, -4 },
              { 86728, 10, -4 },
              { 90062, 10, -4 },
              { 65762, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 73862, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 }
            },
            y {
              { 1701, 10, -3 },
              { 3433, 10, -3 },
              { -30311, 10, -4 },
              { -60311, 10, -4 },
              { -5311, 10, -4 },
              { -15311, 10, -4 },
              { 3433, 10, -3 },
              { 1701, 10, -3 },
              { -15311, 10, -4 },
              { 4299, 10, -3 },
              { 51651, 10, -4 },
              { 4299, 10, -3 },
              { 3433, 10, -3 },
              { 2567, 10, -3 },
              { 2567, 10, -3 },
              { 1701, 10, -3 },
              { 60311, 10, -4 },
              { 51651, 10, -4 },
              { -311, 10, -4 },
              { 60311, 10, -4 },
              { 8349, 10, -4 },
              { 8349, 10, -4 },
              { -5311, 10, -4 },
              { 8349, 10, -4 },
              { -20311, 10, -4 },
              { -15311, 10, -4 },
              { 8349, 10, -4 },
              { 1701, 10, -3 },
              { -20311, 10, -4 },
              { -30311, 10, -4 },
              { 1701, 10, -3 },
              { 2567, 10, -3 },
              { 2567, 10, -3 },
              { -35311, 10, -4 },
              { -45311, 10, -4 },
              { -30311, 10, -4 },
              { -35311, 10, -4 },
              { -50311, 10, -4 },
              { -45311, 10, -4 },
              { 4299, 10, -3 },
              { 47665, 10, -4 },
              { 55636, 10, -4 },
              { 4087, 10, -3 },
              { 36885, 10, -4 },
              { 36451, 10, -4 },
              { 40436, 10, -4 },
              { 29655, 10, -4 },
              { 21685, 10, -4 },
              { 21685, 10, -4 },
              { 29655, 10, -4 },
              { 14889, 10, -4 },
              { 10904, 10, -4 },
              { 62431, 10, -4 },
              { 66417, 10, -4 },
              { 55636, 10, -4 },
              { 47665, 10, -4 },
              { 6229, 10, -4 },
              { 2244, 10, -4 },
              { 66417, 10, -4 },
              { 62431, 10, -4 },
              { 1047, 10, -3 },
              { 14455, 10, -4 },
              { 515, 10, -4 },
              { -6388, 10, -4 },
              { -2506, 10, -3 },
              { -2506, 10, -3 },
              { -21137, 10, -4 },
              { -14234, 10, -4 },
              { 298, 10, -3 },
              { 1701, 10, -3 },
              { -36137, 10, -4 },
              { -29234, 10, -4 },
              { 31039, 10, -4 },
              { -48411, 10, -4 },
              { -24111, 10, -4 },
              { -48411, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                19,
                24,
                24,
                27,
                28,
                31,
                32,
                34,
                34,
                35,
                36,
                37,
                38
              },
              aid2 {
                22,
                27,
                28,
                31,
                32,
                33,
                33,
                35,
                36,
                38,
                37,
                39,
                39
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 784, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371F07B30000700000000000000000000000000000000003C78
C1020000000000014000001E02000000000C6EE198263000830004008802215210000200002005
00088A41080A880A663281B71997300026C60198A80798C8E08E84000020008000040800004001
000008000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichloro
phenyl)morpholin-4-yl]-2-(3,5-dichlorophenyl)ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[2-[2-(4-cyclohexyl-1-piperazinyl)ethyl]-2-(3,4-dichloro
phenyl)-4-morpholinyl]-2-(3,5-dichlorophenyl)ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichloro
phenyl)morpholin-4-yl]-2-(3,5-dichlorophenyl)ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichloro
phenyl)morpholin-4-yl]-2-(3,5-dichlorophenyl)ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[3,5-bis(chloranyl)phenyl]-1-[2-[2-(4-cyclohexylpiperazi
n-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[2-[2-(4-cyclohexylpiperazino)ethyl]-2-(3,4-dichlorophen
yl)morpholino]-2-(3,5-dichlorophenyl)ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C30H37Cl4N3O2/c31-24-16-22(17-25(32)20-24)18-29(3
8)37-14-15-39-30(21-37,23-6-7-27(33)28(34)19-23)8-9-35-10-12-36(13-11-35)26-4-
2-1-3-5-26/h6-7,16-17,19-20,26H,1-5,8-15,18,21H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "FJWIFTOMUDJOJJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 68, 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 "613.161038"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C30H37Cl4N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "613.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CCC(CC1)N2CCN(CC2)CCC3(CN(CCO3)C(=O)CC4=CC(=CC(=C4)Cl)Cl
)C5=CC(=C(C=C5)Cl)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CCC(CC1)N2CCN(CC2)CCC3(CN(CCO3)C(=O)CC4=CC(=CC(=C4)Cl)Cl
)C5=CC(=C(C=C5)Cl)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 36, 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 "611.163988"
      }
    },
    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
    }
  }
}