PC-Compounds ::= {
  {
    id {
      id cid 111996
    },
    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
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        11,
        17,
        49,
        17,
        6,
        7,
        11,
        6,
        8,
        17,
        22,
        23,
        24,
        9,
        25,
        26,
        11,
        27,
        28,
        10,
        29,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        14,
        35,
        36,
        15,
        37,
        38,
        16,
        39,
        40,
        18,
        41,
        42,
        19,
        43,
        44,
        20,
        45,
        46,
        21,
        47,
        48,
        50,
        51,
        52
      },
      order {
        double,
        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,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 8,
        bottom 17,
        below 22,
        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
        },
        conformers {
          {
            x {
              { 89562, 10, -4 },
              { 65151, 10, -4 },
              { 51138, 10, -4 },
              { 71962, 10, -4 },
              { 66962, 10, -4 },
              { 63871, 10, -4 },
              { 71962, 10, -4 },
              { 76962, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 80052, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 61084, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 60838, 10, -4 },
              { 58207, 10, -4 },
              { 60771, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 83026, 10, -4 },
              { 76313, 10, -4 },
              { 61181, 10, -4 },
              { 57196, 10, -4 },
              { 65422, 10, -4 },
              { 69407, 10, -4 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 39441, 10, -4 },
              { 43426, 10, -4 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 30781, 10, -4 },
              { 34766, 10, -4 },
              { 61507, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { 28973, 10, -4 },
              { 58799, 10, -4 },
              { 48618, 10, -4 },
              { 26185, 10, -4 },
              { 41573, 10, -4 },
              { 32063, 10, -4 },
              { 16185, 10, -4 },
              { 41573, 10, -4 },
              { 11185, 10, -4 },
              { 1185, 10, -4 },
              { 32063, 10, -4 },
              { -3815, 10, -4 },
              { -13815, 10, -4 },
              { -18815, 10, -4 },
              { -28815, 10, -4 },
              { -33815, 10, -4 },
              { 49664, 10, -4 },
              { -43815, 10, -4 },
              { -48815, 10, -4 },
              { -58815, 10, -4 },
              { -63815, 10, -4 },
              { 40604, 10, -4 },
              { 34585, 10, -4 },
              { 26694, 10, -4 },
              { 10359, 10, -4 },
              { 17262, 10, -4 },
              { 42862, 10, -4 },
              { 4774, 10, -3 },
              { 17011, 10, -4 },
              { 10108, 10, -4 },
              { -4641, 10, -4 },
              { 2262, 10, -4 },
              { 2011, 10, -4 },
              { -4892, 10, -4 },
              { -19641, 10, -4 },
              { -12738, 10, -4 },
              { -12989, 10, -4 },
              { -19892, 10, -4 },
              { -34641, 10, -4 },
              { -27738, 10, -4 },
              { -27989, 10, -4 },
              { -34892, 10, -4 },
              { -49641, 10, -4 },
              { -42738, 10, -4 },
              { -42989, 10, -4 },
              { -49892, 10, -4 },
              { -64641, 10, -4 },
              { -57738, 10, -4 },
              { 63815, 10, -4 },
              { -58446, 10, -4 },
              { -66915, 10, -4 },
              { -69184, 10, -4 }
            },
            style {
              annotation {
                wavy
              },
              aid1 {
                5
              },
              aid2 {
                17
              }
            }
          }
        }
      }
    },
    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 { 317, 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 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 12
      },
      {
        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 '00000371E07A30000000000000000000000000000001600000000000
00000000000000000000001E00000800000D00C180040208030002000800019018000000000000
0000000108000000001A0080000440000606008000013780800800000000000000000000000000
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-dodecyl-5-oxo-pyrrolidine-3-carboxylic acid"
      },
      {
        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-dodecyl-5-oxo-3-pyrrolidinecarboxylic acid"
      },
      {
        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-dodecyl-5-oxopyrrolidine-3-carboxylic acid"
      },
      {
        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-dodecyl-5-oxopyrrolidine-3-carboxylic acid"
      },
      {
        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-dodecyl-5-oxidanylidene-pyrrolidine-3-carboxylic acid"
      },
      {
        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 "5-keto-1-lauryl-pyrrolidine-3-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17
(20)21)13-16(18)19/h15H,2-14H2,1H3,(H,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZNQTZHTYSHEJLH-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 { 45, 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 "297.23039385"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H31NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "297.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCCCCCCCCN1CC(CC1=O)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCCCCCCCCN1CC(CC1=O)C(=O)O"
      },
      {
        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 { 576, 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 "297.23039385"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}