PC-Compounds ::= {
  {
    id {
      id cid 10404584
    },
    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
      },
      element {
        f,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        24,
        12,
        18,
        7,
        13,
        15,
        10,
        11,
        14,
        12,
        13,
        35,
        8,
        9,
        12,
        10,
        25,
        26,
        11,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        16,
        36,
        37,
        38,
        39,
        40,
        17,
        41,
        42,
        18,
        43,
        44,
        19,
        20,
        21,
        22,
        45,
        23,
        46,
        24,
        47,
        24,
        48
      },
      order {
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 112788, 10, -4 },
              { 65, 10, -1 },
              { 115878, 10, -4 },
              { 9, 10, 0 },
              { 125388, 10, -4 },
              { 11, 10, 0 },
              { 105, 10, -1 },
              { 105, 10, -1 },
              { 95, 10, -1 },
              { 95, 10, -1 },
              { 115878, 10, -4 },
              { 125388, 10, -4 },
              { 8, 10, 0 },
              { 112788, 10, -4 },
              { 75, 10, -1 },
              { 65, 10, -1 },
              { 6, 10, 0 },
              { 5, 10, 0 },
              { 45, 10, -1 },
              { 45, 10, -1 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 3, 10, 0 },
              { 110826, 10, -4 },
              { 103923, 10, -4 },
              { 103923, 10, -4 },
              { 110826, 10, -4 },
              { 96077, 10, -4 },
              { 89174, 10, -4 },
              { 89174, 10, -4 },
              { 96077, 10, -4 },
              { 126677, 10, -4 },
              { 131554, 10, -4 },
              { 130404, 10, -4 },
              { 81077, 10, -4 },
              { 74174, 10, -4 },
              { 106891, 10, -4 },
              { 110872, 10, -4 },
              { 118684, 10, -4 },
              { 73923, 10, -4 },
              { 80826, 10, -4 },
              { 66077, 10, -4 },
              { 59174, 10, -4 },
              { 481, 10, -2 },
              { 481, 10, -2 },
              { 319, 10, -2 },
              { 319, 10, -2 }
            },
            y {
              { -1313, 10, -3 },
              { 21791, 10, -4 },
              { -21791, 10, -4 },
              { -39, 10, -2 },
              { 419, 10, -3 },
              { 919, 10, -3 },
              { 419, 10, -3 },
              { 1285, 10, -3 },
              { -447, 10, -3 },
              { 1285, 10, -3 },
              { -447, 10, -3 },
              { 1228, 10, -3 },
              { -81, 10, -3 },
              { 419, 10, -3 },
              { -13411, 10, -4 },
              { -447, 10, -3 },
              { -447, 10, -3 },
              { -1313, 10, -3 },
              { -1313, 10, -3 },
              { -447, 10, -3 },
              { -21791, 10, -4 },
              { -447, 10, -3 },
              { -21791, 10, -4 },
              { -1313, 10, -3 },
              { 14971, 10, -4 },
              { 18956, 10, -4 },
              { -10576, 10, -4 },
              { -6591, 10, -4 },
              { 18956, 10, -4 },
              { 14971, 10, -4 },
              { -6591, 10, -4 },
              { -10576, 10, -4 },
              { -6874, 10, -4 },
              { -162, 10, -4 },
              { 12834, 10, -4 },
              { 10296, 10, -4 },
              { 6311, 10, -4 },
              { -11495, 10, -4 },
              { -19307, 10, -4 },
              { -15327, 10, -4 },
              { -10576, 10, -4 },
              { -6591, 10, -4 },
              { 1636, 10, -4 },
              { -235, 10, -3 },
              { 899, 10, -4 },
              { -2716, 10, -3 },
              { 899, 10, -4 },
              { -2716, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                19,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                20,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 469, 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 5
      },
      {
        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 '00000371E07B31000000000000000000000000000001600000003C40
00000000000000010000001F00100000000C8CC1980C330083C000008802A15210000200002400
000888818800C888603280D5309421002883028889871C88808E00000000000000000000000000
000000000000000000'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 "8-[4-(4-fluorophenyl)-4-oxo-butyl]-1-methyl-1,3,8-triazasp
iro[4.5]decan-4-one"
      },
      {
        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 "8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspi
ro[4.5]decan-4-one"
      },
      {
        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 "8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspi
ro[4.5]decan-4-one"
      },
      {
        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 "8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspi
ro[4.5]decan-4-one"
      },
      {
        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 "8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-methyl-1,3,
8-triazaspiro[4.5]decan-4-one"
      },
      {
        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 "8-[4-(4-fluorophenyl)-4-keto-butyl]-1-methyl-1,3,8-triazas
piro[4.5]decan-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H24FN3O2/c1-21-13-20-17(24)18(21)8-11-22(12-9-
18)10-2-3-16(23)14-4-6-15(19)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,20,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GRADLHIYNHRBCW-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 { 16, 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 "333.18525518"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H24FN3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "333.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN1CNC(=O)C12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN1CNC(=O)C12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 526, 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 "333.18525518"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}