PC-Compounds ::= {
  {
    id {
      id cid 60969
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        4,
        15,
        15,
        7,
        9,
        12,
        5,
        6,
        10,
        7,
        11,
        21,
        8,
        22,
        23,
        24,
        25,
        9,
        26,
        27,
        28,
        29,
        13,
        14,
        30,
        31,
        32,
        33,
        34,
        35,
        16,
        36,
        17,
        37,
        18,
        19,
        38,
        19,
        39,
        20,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 10,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 7,
        bottom 11,
        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
        },
        conformers {
          {
            x {
              { 38019, 10, -4 },
              { 3998, 10, -3 },
              { 68936, 10, -4 },
              { 47029, 10, -4 },
              { 51368, 10, -4 },
              { 51368, 10, -4 },
              { 61117, 10, -4 },
              { 61117, 10, -4 },
              { 68936, 10, -4 },
              { 38019, 10, -4 },
              { 51617, 10, -4 },
              { 77945, 10, -4 },
              { 29757, 10, -4 },
              { 37272, 10, -4 },
              { 37272, 10, -4 },
              { 20747, 10, -4 },
              { 28262, 10, -4 },
              { 28262, 10, -4 },
              { 2, 10, 0 },
              { 27515, 10, -4 },
              { 45341, 10, -4 },
              { 51368, 10, -4 },
              { 45323, 10, -4 },
              { 58427, 10, -4 },
              { 65964, 10, -4 },
              { 65964, 10, -4 },
              { 58427, 10, -4 },
              { 7498, 10, -3 },
              { 71626, 10, -4 },
              { 45419, 10, -4 },
              { 51772, 10, -4 },
              { 57815, 10, -4 },
              { 75255, 10, -4 },
              { 83531, 10, -4 },
              { 80635, 10, -4 },
              { 3022, 10, -3 },
              { 42395, 10, -4 },
              { 15625, 10, -4 },
              { 27799, 10, -4 },
              { 26583, 10, -4 },
              { 22093, 10, -4 },
              { 14414, 10, -4 },
              { 21332, 10, -4 },
              { 27052, 10, -4 },
              { 33698, 10, -4 }
            },
            y {
              { 647, 10, -4 },
              { -18951, 10, -4 },
              { -14, 10, -4 },
              { 4986, 10, -4 },
              { -4024, 10, -4 },
              { 13996, 10, -4 },
              { -6249, 10, -4 },
              { 16221, 10, -4 },
              { 9986, 10, -4 },
              { 9325, 10, -4 },
              { -14021, 10, -4 },
              { -4353, 10, -4 },
              { 3692, 10, -4 },
              { 19297, 10, -4 },
              { -9325, 10, -4 },
              { 803, 10, -3 },
              { 23636, 10, -4 },
              { -13664, 10, -4 },
              { 18002, 10, -4 },
              { -23636, 10, -4 },
              { -5479, 10, -4 },
              { 20196, 10, -4 },
              { 15375, 10, -4 },
              { -11835, 10, -4 },
              { -10114, 10, -4 },
              { 20087, 10, -4 },
              { 21807, 10, -4 },
              { 8606, 10, -4 },
              { 15572, 10, -4 },
              { -14175, 10, -4 },
              { -20219, 10, -4 },
              { -13866, 10, -4 },
              { -9939, 10, -4 },
              { -7043, 10, -4 },
              { 1233, 10, -4 },
              { -2491, 10, -4 },
              { 2279, 10, -3 },
              { 4538, 10, -4 },
              { 29818, 10, -4 },
              { -7695, 10, -4 },
              { -14281, 10, -4 },
              { 20693, 10, -4 },
              { -23172, 10, -4 },
              { -29818, 10, -4 },
              { -24099, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                5,
                10,
                10,
                13,
                14,
                16,
                17
              },
              aid2 {
                1,
                11,
                13,
                14,
                16,
                17,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 325, 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 4
      },
      {
        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 '00000371E07A30000000000000000000000000000000000000003000
00000580000000010000001E00000000000D44C19804320883000400880220D208000200002000
0008880108088808262280B11886300026C00188A807B0C0E00E80000000000000000000000000
000000000000000000'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 "(1,3-dimethyl-4-phenyl-azepan-4-yl) propanoate"
      },
      {
        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 "propanoic acid (1,3-dimethyl-4-phenyl-4-azepanyl) ester"
      },
      {
        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 "(1,3-dimethyl-4-phenylazepan-4-yl) propanoate"
      },
      {
        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 "(1,3-dimethyl-4-phenylazepan-4-yl) propanoate"
      },
      {
        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 "(1,3-dimethyl-4-phenyl-azepan-4-yl) propanoate"
      },
      {
        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 "propionic acid (1,3-dimethyl-4-phenyl-azepan-4-yl) ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-
12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZXWAUWBYASJEOE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 32, 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 "275.188529040"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H25NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "275.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCC(=O)OC1(CCCN(CC1C)C)C2=CC=CC=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCC(=O)OC1(CCCN(CC1C)C)C2=CC=CC=C2"
      },
      {
        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 { 295, 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 "275.188529040"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}