PC-Compounds ::= {
  {
    id {
      id cid 531641
    },
    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
      },
      element {
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23
      },
      aid2 {
        16,
        18,
        18,
        21,
        23,
        5,
        6,
        24,
        25,
        7,
        26,
        27,
        8,
        28,
        29,
        9,
        30,
        31,
        10,
        32,
        33,
        11,
        34,
        35,
        12,
        36,
        37,
        13,
        38,
        39,
        14,
        40,
        41,
        15,
        42,
        43,
        16,
        44,
        45,
        17,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        19,
        20,
        21,
        22,
        53,
        54,
        23,
        55,
        56
      },
      order {
        single,
        single,
        double,
        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,
        double,
        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
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 89282, 10, -4 },
              { 45981, 10, -4 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 97942, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 61181, 10, -4 },
              { 57196, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 65422, 10, -4 },
              { 69407, 10, -4 },
              { 69841, 10, -4 },
              { 65856, 10, -4 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 82742, 10, -4 },
              { 86728, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 78501, 10, -4 },
              { 74516, 10, -4 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 91403, 10, -4 },
              { 95388, 10, -4 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 87162, 10, -4 },
              { 83176, 10, -4 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 101042, 10, -4 },
              { 103312, 10, -4 },
              { 94842, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 }
            },
            y {
              { -35, 10, -1 },
              { -35, 10, -1 },
              { -65, 10, -1 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 1, 10, 0 },
              { 35, 10, -1 },
              { 5, 10, -1 },
              { 4, 10, 0 },
              { -5, 10, -1 },
              { 5, 10, 0 },
              { -1, 10, 0 },
              { 55, 10, -1 },
              { -2, 10, 0 },
              { 65, 10, -1 },
              { -25, 10, -1 },
              { 7, 10, 0 },
              { -4, 10, 0 },
              { -5, 10, 0 },
              { -55, 10, -1 },
              { -55, 10, -1 },
              { -65, 10, -1 },
              { -7, 10, 0 },
              { 25826, 10, -4 },
              { 18923, 10, -4 },
              { 19174, 10, -4 },
              { 26077, 10, -4 },
              { 4174, 10, -4 },
              { 11077, 10, -4 },
              { 40826, 10, -4 },
              { 33923, 10, -4 },
              { 10826, 10, -4 },
              { 3923, 10, -4 },
              { 34174, 10, -4 },
              { 41077, 10, -4 },
              { -10826, 10, -4 },
              { -3923, 10, -4 },
              { 55826, 10, -4 },
              { 48923, 10, -4 },
              { -4174, 10, -4 },
              { -11077, 10, -4 },
              { 49174, 10, -4 },
              { 56077, 10, -4 },
              { -25826, 10, -4 },
              { -18923, 10, -4 },
              { 70826, 10, -4 },
              { 63923, 10, -4 },
              { -19174, 10, -4 },
              { -26077, 10, -4 },
              { 64631, 10, -4 },
              { 731, 10, -2 },
              { 75369, 10, -4 },
              { -519, 10, -2 },
              { -519, 10, -2 },
              { -681, 10, -2 },
              { -762, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                19,
                19,
                20,
                22
              },
              aid2 {
                21,
                23,
                20,
                21,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 281, 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 15
      },
      {
        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 '00000371F07A30000000000000000000000000000000000000002C00
00000000000000018000001E00000000000C00E19A063E8892081400A80230F74C008280203502
2008D821386CD80826FAC0B59986318866C001C8E9C798D1A20C00000000000000000000000000
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 "tetradecyl pyridine-3-carboxylate"
      },
      {
        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 "3-pyridinecarboxylic acid tetradecyl 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 "tetradecyl pyridine-3-carboxylate"
      },
      {
        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 "tetradecyl pyridine-3-carboxylate"
      },
      {
        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 "tetradecyl pyridine-3-carboxylate"
      },
      {
        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 "nicotinic acid myristyl 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/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-20
(22)19-15-14-16-21-18-19/h14-16,18H,2-13,17H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "TVGLGJWCZSCAEM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 79, 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 "319.251129295"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H33NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "319.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCCCCCCCCCCOC(=O)C1=CN=CC=C1"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCCCCCCCCCCOC(=O)C1=CN=CC=C1"
      },
      {
        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 { 392, 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 "319.251129295"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}