PC-Compounds ::= {
  {
    id {
      id cid 53317889
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        15,
        21,
        8,
        15,
        38,
        15,
        16,
        40,
        19,
        20,
        21,
        9,
        10,
        11,
        14,
        8,
        12,
        13,
        23,
        9,
        24,
        25,
        26,
        12,
        27,
        28,
        13,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        17,
        18,
        39,
        19,
        41,
        42,
        20,
        43,
        44,
        45,
        46,
        47,
        48,
        22,
        49,
        50,
        51
      },
      order {
        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,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 3,
        top 7,
        bottom 9,
        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
        },
        conformers {
          {
            x {
              { 45696, 10, -4 },
              { 2, 10, 0 },
              { 62426, 10, -4 },
              { 57944, 10, -4 },
              { 3673, 10, -3 },
              { 60956, 10, -4 },
              { 63544, 10, -4 },
              { 59838, 10, -4 },
              { 51178, 10, -4 },
              { 47229, 10, -4 },
              { 74945, 10, -4 },
              { 43809, 10, -4 },
              { 77534, 10, -4 },
              { 58368, 10, -4 },
              { 55355, 10, -4 },
              { 50872, 10, -4 },
              { 41213, 10, -4 },
              { 53461, 10, -4 },
              { 34142, 10, -4 },
              { 4639, 10, -3 },
              { 29659, 10, -4 },
              { 32247, 10, -4 },
              { 63404, 10, -4 },
              { 66038, 10, -4 },
              { 48131, 10, -4 },
              { 45749, 10, -4 },
              { 41445, 10, -4 },
              { 49573, 10, -4 },
              { 72996, 10, -4 },
              { 80885, 10, -4 },
              { 41866, 10, -4 },
              { 37951, 10, -4 },
              { 83473, 10, -4 },
              { 79483, 10, -4 },
              { 52379, 10, -4 },
              { 56763, 10, -4 },
              { 64356, 10, -4 },
              { 68415, 10, -4 },
              { 49268, 10, -4 },
              { 63932, 10, -4 },
              { 36134, 10, -4 },
              { 43833, 10, -4 },
              { 5908, 10, -3 },
              { 57017, 10, -4 },
              { 28523, 10, -4 },
              { 30586, 10, -4 },
              { 51468, 10, -4 },
              { 43769, 10, -4 },
              { 38236, 10, -4 },
              { 33852, 10, -4 },
              { 26259, 10, -4 }
            },
            y {
              { -1622, 10, -4 },
              { 36322, 10, -4 },
              { -6105, 10, -4 },
              { 10626, 10, -4 },
              { 31839, 10, -4 },
              { -3891, 10, -3 },
              { -2925, 10, -3 },
              { -15764, 10, -4 },
              { -20764, 10, -4 },
              { -4483, 10, -3 },
              { -43998, 10, -4 },
              { -35433, 10, -4 },
              { -34339, 10, -4 },
              { -48569, 10, -4 },
              { 966, 10, -4 },
              { 17697, 10, -4 },
              { 15108, 10, -4 },
              { 27356, 10, -4 },
              { 22179, 10, -4 },
              { 34427, 10, -4 },
              { 3891, 10, -3 },
              { 48569, 10, -4 },
              { -35449, 10, -4 },
              { -15744, 10, -4 },
              { -15365, 10, -4 },
              { -23758, 10, -4 },
              { -47063, 10, -4 },
              { -50569, 10, -4 },
              { -49883, 10, -4 },
              { -45776, 10, -4 },
              { -29545, 10, -4 },
              { -37465, 10, -4 },
              { -36116, 10, -4 },
              { -28453, 10, -4 },
              { -46964, 10, -4 },
              { -54558, 10, -4 },
              { -50174, 10, -4 },
              { -45, 10, -2 },
              { 11708, 10, -4 },
              { 1223, 10, -3 },
              { 11552, 10, -4 },
              { 9489, 10, -4 },
              { 24736, 10, -4 },
              { 32435, 10, -4 },
              { 248, 10, -2 },
              { 17101, 10, -4 },
              { 37983, 10, -4 },
              { 40046, 10, -4 },
              { 46964, 10, -4 },
              { 54558, 10, -4 },
              { 50174, 10, -4 }
            },
            style {
              annotation {
                wavy
              },
              aid1 {
                8
              },
              aid2 {
                3
              }
            }
          }
        }
      }
    },
    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 { 435, 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 2
      },
      {
        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 2
      },
      {
        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 2
      },
      {
        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 '00000371E07B30000000000000000000000000000000000000003C60
C1000000000000000000001E00100000000F28C18004030003C000000800011010000000000000
0000008008000080000200C0000400000816028000011080C00F00000000000000008000008000
040000000000000000'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-(1-acetyl-4-piperidyl)-3-(4-methyl-2-bicyclo[2.2.2]octan
yl)urea"
      },
      {
        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-(1-acetyl-4-piperidinyl)-3-(4-methyl-2-bicyclo[2.2.2]oct
anyl)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(1-acetylpiperidin-4-yl)-3-(4-methyl-2-bicyclo[2.2.2]oct
anyl)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(1-acetylpiperidin-4-yl)-3-(4-methyl-2-bicyclo[2.2.2]oct
anyl)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(1-ethanoylpiperidin-4-yl)-3-(4-methyl-2-bicyclo[2.2.2]o
ctanyl)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(1-acetyl-4-piperidyl)-3-(4-methyl-2-bicyclo[2.2.2]octan
yl)urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H29N3O2/c1-12(21)20-9-5-14(6-10-20)18-16(22)19
-15-11-17(2)7-3-13(15)4-8-17/h13-15H,3-11H2,1-2H3,(H2,18,19,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "BYWPBSZISRTPII-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 { 21, 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 "307.22597718"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H29N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "307.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(=O)N1CCC(CC1)NC(=O)NC2CC3(CCC2CC3)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(=O)N1CCC(CC1)NC(=O)NC2CC3(CCC2CC3)C"
      },
      {
        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 { 614, 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 "307.22597718"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}