PC-Compounds ::= {
  {
    id {
      id cid 69187805
    },
    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,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      element {
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27
      },
      aid2 {
        19,
        59,
        19,
        23,
        26,
        25,
        27,
        6,
        7,
        28,
        29,
        8,
        30,
        31,
        9,
        32,
        33,
        10,
        34,
        35,
        11,
        36,
        37,
        12,
        38,
        39,
        19,
        40,
        41,
        17,
        42,
        14,
        15,
        43,
        44,
        16,
        45,
        46,
        20,
        47,
        48,
        22,
        49,
        50,
        18,
        51,
        21,
        52,
        53,
        21,
        54,
        55,
        56,
        57,
        58,
        24,
        25,
        60,
        61,
        62,
        63,
        27,
        64,
        65
      },
      order {
        single,
        single,
        double,
        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,
        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,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 10,
        lbottom 42,
        right 17,
        rtop 18,
        rbottom 51,
        parity any,
        type planar
      },
      planar {
        left 20,
        ltop 15,
        lbottom 54,
        right 21,
        rtop 18,
        rbottom 55,
        parity any,
        type planar
      }
    },
    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,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65
        },
        conformers {
          {
            x {
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 87642, 10, -4 },
              { 87642, 10, -4 },
              { 48671, 10, -4 },
              { 57331, 10, -4 },
              { 4001, 10, -3 },
              { 65991, 10, -4 },
              { 3135, 10, -3 },
              { 74651, 10, -4 },
              { 2269, 10, -3 },
              { 83312, 10, -4 },
              { 135273, 10, -4 },
              { 143933, 10, -4 },
              { 126613, 10, -4 },
              { 152594, 10, -4 },
              { 91972, 10, -4 },
              { 100632, 10, -4 },
              { 1403, 10, -3 },
              { 117953, 10, -4 },
              { 109292, 10, -4 },
              { 161254, 10, -4 },
              { 78982, 10, -4 },
              { 70321, 10, -4 },
              { 78982, 10, -4 },
              { 96302, 10, -4 },
              { 96302, 10, -4 },
              { 44685, 10, -4 },
              { 52656, 10, -4 },
              { 61316, 10, -4 },
              { 53346, 10, -4 },
              { 43996, 10, -4 },
              { 36025, 10, -4 },
              { 62006, 10, -4 },
              { 69976, 10, -4 },
              { 27365, 10, -4 },
              { 35335, 10, -4 },
              { 78637, 10, -4 },
              { 70666, 10, -4 },
              { 26675, 10, -4 },
              { 18705, 10, -4 },
              { 83312, 10, -4 },
              { 131288, 10, -4 },
              { 139258, 10, -4 },
              { 147919, 10, -4 },
              { 139948, 10, -4 },
              { 130598, 10, -4 },
              { 122628, 10, -4 },
              { 148608, 10, -4 },
              { 156579, 10, -4 },
              { 91972, 10, -4 },
              { 96647, 10, -4 },
              { 104617, 10, -4 },
              { 117953, 10, -4 },
              { 109292, 10, -4 },
              { 164354, 10, -4 },
              { 166623, 10, -4 },
              { 158154, 10, -4 },
              { 0, 10, 0 },
              { 67221, 10, -4 },
              { 64952, 10, -4 },
              { 73421, 10, -4 },
              { 73612, 10, -4 },
              { 101671, 10, -4 },
              { 101671, 10, -4 }
            },
            y {
              { 15, 10, -1 },
              { 0, 10, 0 },
              { 46569, 10, -4 },
              { 66569, 10, -4 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 51569, 10, -4 },
              { 46569, 10, -4 },
              { 61569, 10, -4 },
              { 51569, 10, -4 },
              { 61569, 10, -4 },
              { 5251, 10, -4 },
              { 5251, 10, -4 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 5251, 10, -4 },
              { 5251, 10, -4 },
              { 5251, 10, -4 },
              { 5251, 10, -4 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 38, 10, -2 },
              { 5251, 10, -4 },
              { 5251, 10, -4 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 5251, 10, -4 },
              { 5251, 10, -4 },
              { 212, 10, -2 },
              { 5251, 10, -4 },
              { 5251, 10, -4 },
              { 38, 10, -2 },
              { 212, 10, -2 },
              { 9631, 10, -4 },
              { 181, 10, -2 },
              { 20369, 10, -4 },
              { 119, 10, -2 },
              { 51939, 10, -4 },
              { 43469, 10, -4 },
              { 412, 10, -2 },
              { 64669, 10, -4 },
              { 48469, 10, -4 },
              { 64669, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                crossed,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                12,
                20,
                23,
                26
              },
              aid2 {
                23,
                26,
                25,
                27,
                17,
                21,
                25,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 321, 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 4
      },
      {
        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 1
      },
      {
        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 14
      },
      {
        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 '00000371F07B30000000000000000000000000000000000000002C00
00000000000000018000001E00000800000808C196042E8812081200A80134F74C000080243112
20085801387008004052400100144000048000C8000388C8A08000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-methylpyrazine;octadeca-9,12-dienoic acid"
      },
      {
        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 "2-methylpyrazine;octadeca-9,12-dienoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-methylpyrazine;octadeca-9,12-dienoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-methylpyrazine;octadeca-9,12-dienoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-methylpyrazine;octadeca-9,12-dienoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-methylpyrazine;octadeca-9,12-dienoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H32O2.C5H6N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14
-15-16-17-18(19)20;1-5-4-6-2-3-7-5/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2-4H
,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "LXQZYPQCIJJIBL-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "374.293328459"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C23H38N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "374.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCC=CCC=CCCCCCCCC(=O)O.CC1=NC=CN=C1"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCC=CCC=CCCCCCCCC(=O)O.CC1=NC=CN=C1"
      },
      {
        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 { 631, 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 "374.293328459"
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}