PC-Compounds ::= {
  {
    id {
      id cid 33630
    },
    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
      },
      element {
        cl,
        f,
        f,
        f,
        f,
        f,
        o,
        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,
        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,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34
      },
      aid2 {
        25,
        26,
        26,
        26,
        35,
        36,
        9,
        51,
        12,
        13,
        14,
        10,
        11,
        15,
        12,
        37,
        38,
        13,
        39,
        40,
        41,
        42,
        43,
        44,
        16,
        45,
        46,
        19,
        20,
        17,
        47,
        48,
        18,
        49,
        50,
        22,
        23,
        52,
        21,
        53,
        24,
        54,
        25,
        26,
        27,
        29,
        28,
        30,
        25,
        55,
        31,
        56,
        32,
        57,
        33,
        58,
        34,
        59,
        35,
        60,
        36,
        61,
        35,
        62,
        36,
        63
      },
      order {
        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,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 5, 10, 0 },
              { 24019, 10, -4 },
              { 2768, 10, -3 },
              { 3768, 10, -3 },
              { 8, 10, 0 },
              { 2, 10, 0 },
              { 4134, 10, -3 },
              { 6, 10, 0 },
              { 5, 10, 0 },
              { 45, 10, -1 },
              { 6, 10, 0 },
              { 5, 10, 0 },
              { 65, 10, -1 },
              { 65, 10, -1 },
              { 5, 10, 0 },
              { 6, 10, 0 },
              { 65, 10, -1 },
              { 6, 10, 0 },
              { 4134, 10, -3 },
              { 5866, 10, -3 },
              { 4134, 10, -3 },
              { 65, 10, -1 },
              { 5, 10, 0 },
              { 5866, 10, -3 },
              { 5, 10, 0 },
              { 3268, 10, -3 },
              { 6, 10, 0 },
              { 45, 10, -1 },
              { 75, 10, -1 },
              { 45, 10, -1 },
              { 65, 10, -1 },
              { 35, 10, -1 },
              { 8, 10, 0 },
              { 35, 10, -1 },
              { 75, 10, -1 },
              { 3, 10, 0 },
              { 4025, 10, -3 },
              { 4025, 10, -3 },
              { 58923, 10, -4 },
              { 65826, 10, -4 },
              { 51077, 10, -4 },
              { 44174, 10, -4 },
              { 6975, 10, -3 },
              { 6975, 10, -3 },
              { 6975, 10, -3 },
              { 6975, 10, -3 },
              { 5525, 10, -3 },
              { 5525, 10, -3 },
              { 6975, 10, -3 },
              { 6975, 10, -3 },
              { 3597, 10, -3 },
              { 662, 10, -2 },
              { 3597, 10, -3 },
              { 6403, 10, -3 },
              { 6403, 10, -3 },
              { 538, 10, -2 },
              { 481, 10, -2 },
              { 781, 10, -2 },
              { 481, 10, -2 },
              { 619, 10, -2 },
              { 319, 10, -2 },
              { 862, 10, -2 },
              { 319, 10, -2 }
            },
            y {
              { -63301, 10, -4 },
              { -58301, 10, -4 },
              { -44641, 10, -4 },
              { -61962, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { -28301, 10, -4 },
              { -5981, 10, -4 },
              { -23301, 10, -4 },
              { -14641, 10, -4 },
              { -23301, 10, -4 },
              { -5981, 10, -4 },
              { -14641, 10, -4 },
              { 2679, 10, -4 },
              { -33301, 10, -4 },
              { 1134, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { -38301, 10, -4 },
              { -38301, 10, -4 },
              { -48301, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { -48301, 10, -4 },
              { -53301, 10, -4 },
              { -53301, 10, -4 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { -10656, 10, -4 },
              { -18626, 10, -4 },
              { -29407, 10, -4 },
              { -25422, 10, -4 },
              { 125, 10, -4 },
              { -386, 10, -3 },
              { -18626, 10, -4 },
              { -10656, 10, -4 },
              { -1306, 10, -4 },
              { 6665, 10, -4 },
              { 15325, 10, -4 },
              { 7354, 10, -4 },
              { 16015, 10, -4 },
              { 23985, 10, -4 },
              { -25201, 10, -4 },
              { 2866, 10, -3 },
              { -35201, 10, -4 },
              { -35201, 10, -4 },
              { -51401, 10, -4 },
              { 45981, 10, -4 },
              { 14631, 10, -4 },
              { 31951, 10, -4 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 14631, 10, -4 },
              { 45981, 10, -4 },
              { 4269, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                15,
                15,
                19,
                20,
                21,
                22,
                22,
                23,
                23,
                24,
                27,
                28,
                29,
                30,
                31,
                32,
                33,
                34
              },
              aid2 {
                19,
                20,
                21,
                24,
                25,
                27,
                29,
                28,
                30,
                25,
                31,
                32,
                33,
                34,
                35,
                36,
                35,
                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 { 647, 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 7
      },
      {
        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 1
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07A21C00400000000000000000000000000000000003C60
C1000000000000015000001F02000800000D46C1983C3000830002008002204200000200002005
00088800080A8808262281931084700026C00188980790C0E00E84000200000100000800040000
020000000000000000'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 "1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluorom
ethyl)phenyl]piperidin-4-ol"
      },
      {
        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 "1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluorom
ethyl)phenyl]-4-piperidinol"
      },
      {
        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 "1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluorom
ethyl)phenyl]piperidin-4-ol"
      },
      {
        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 "1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluorom
ethyl)phenyl]piperidin-4-ol"
      },
      {
        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 "1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloranyl-3-(trifluo
romethyl)phenyl]piperidin-4-ol"
      },
      {
        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 "1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluorom
ethyl)phenyl]piperidin-4-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)
27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3
-12,18,24,36H,1-2,13-17H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MDLAAYDRRZXJIF-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 { 73, 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 "523.1701330"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C28H27ClF5NO"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "524.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)
C4=CC=C(C=C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)
C4=CC=C(C=C4)F"
      },
      {
        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 { 235, 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 "523.1701330"
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}