PC-Compounds ::= {
  {
    id {
      id cid 53872160
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        18,
        19,
        20
      },
      aid2 {
        2,
        8,
        48,
        21,
        49,
        21,
        6,
        7,
        22,
        23,
        8,
        24,
        25,
        9,
        26,
        27,
        10,
        28,
        11,
        29,
        30,
        12,
        31,
        32,
        33,
        34,
        17,
        37,
        14,
        15,
        35,
        36,
        16,
        38,
        39,
        21,
        40,
        41,
        19,
        42,
        20,
        43,
        19,
        20,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 6,
        bottom 10,
        below 28,
        parity any,
        type tetrahedral
      },
      planar {
        left 10,
        ltop 8,
        lbottom 31,
        right 12,
        rtop 17,
        rbottom 37,
        parity any,
        type planar
      },
      planar {
        left 16,
        ltop 14,
        lbottom 42,
        right 19,
        rtop 18,
        rbottom 46,
        parity any,
        type planar
      },
      planar {
        left 17,
        ltop 12,
        lbottom 43,
        right 20,
        rtop 18,
        rbottom 47,
        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
        },
        conformers {
          {
            x {
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 167224, 10, -4 },
              { 158564, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 80622, 10, -4 },
              { 141244, 10, -4 },
              { 132583, 10, -4 },
              { 149904, 10, -4 },
              { 123923, 10, -4 },
              { 89282, 10, -4 },
              { 106603, 10, -4 },
              { 115263, 10, -4 },
              { 97942, 10, -4 },
              { 158564, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 58626, 10, -4 },
              { 50656, 10, -4 },
              { 41306, 10, -4 },
              { 33335, 10, -4 },
              { 68671, 10, -4 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 71962, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 145229, 10, -4 },
              { 137258, 10, -4 },
              { 80622, 10, -4 },
              { 128598, 10, -4 },
              { 136569, 10, -4 },
              { 145919, 10, -4 },
              { 153889, 10, -4 },
              { 123923, 10, -4 },
              { 89282, 10, -4 },
              { 110588, 10, -4 },
              { 102617, 10, -4 },
              { 115263, 10, -4 },
              { 97942, 10, -4 },
              { 54641, 10, -4 },
              { 172594, 10, -4 }
            },
            y {
              { -69, 10, -2 },
              { -119, 10, -2 },
              { 31, 10, -2 },
              { 181, 10, -2 },
              { 31, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 31, 10, -2 },
              { 31, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 31, 10, -2 },
              { 81, 10, -2 },
              { 31, 10, -2 },
              { 31, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 31, 10, -2 },
              { 31, 10, -2 },
              { 81, 10, -2 },
              { -1649, 10, -4 },
              { -1649, 10, -4 },
              { 1285, 10, -3 },
              { 1285, 10, -3 },
              { 1285, 10, -3 },
              { 1285, 10, -3 },
              { 0, 10, 0 },
              { -1649, 10, -4 },
              { -1649, 10, -4 },
              { 143, 10, -2 },
              { 13469, 10, -4 },
              { 112, 10, -2 },
              { 2731, 10, -4 },
              { 1285, 10, -3 },
              { 1285, 10, -3 },
              { -31, 10, -2 },
              { -1649, 10, -4 },
              { -1649, 10, -4 },
              { -1649, 10, -4 },
              { -1649, 10, -4 },
              { 143, 10, -2 },
              { 143, 10, -2 },
              { 1285, 10, -3 },
              { 1285, 10, -3 },
              { -31, 10, -2 },
              { -31, 10, -2 },
              { -181, 10, -2 },
              { 62, 10, -2 }
            },
            style {
              annotation {
                wavy,
                crossed,
                crossed,
                crossed
              },
              aid1 {
                8,
                10,
                16,
                17
              },
              aid2 {
                6,
                12,
                19,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 332, 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 "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 13
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E07838000000000000000000000000000000000000000000
00000000000000000000001A00000C00000814A08002020800000200880020D208000000002000
0008080100000808041200010000500004800008800388C0000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "12-hydroperoxyheptadeca-5,8,10-trienoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "12-hydroperoxyheptadeca-5,8,10-trienoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "12-hydroperoxyheptadeca-5,8,10-trienoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "12-hydroperoxyheptadeca-5,8,10-trienoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "12-(dioxidanyl)heptadeca-5,8,10-trienoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "12-hydroperoxyheptadeca-5,8,10-trienoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H28O4/c1-2-3-10-13-16(21-20)14-11-8-6-4-5-7-9-
12-15-17(18)19/h5-8,11,14,16,20H,2-4,9-10,12-13,15H2,1H3,(H,18,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HDXAVWKLEJQDAL-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 42, 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 "296.19875937"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H28O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "296.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCCC(C=CC=CCC=CCCCC(=O)O)OO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCCC(C=CC=CCC=CCCCC(=O)O)OO"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 668, 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 "296.19875937"
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 3,
      bond-chiral-def 0,
      bond-chiral-undef 3,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}