PC-Compounds ::= {
  {
    id {
      id cid 57127872
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14
      },
      aid2 {
        7,
        26,
        8,
        27,
        13,
        30,
        13,
        6,
        9,
        15,
        16,
        11,
        17,
        18,
        8,
        10,
        19,
        12,
        20,
        10,
        21,
        22,
        13,
        23,
        24,
        14,
        25,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 10,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 12,
        below 20,
        parity any,
        type tetrahedral
      },
      planar {
        left 9,
        ltop 5,
        lbottom 21,
        right 10,
        rtop 7,
        rbottom 22,
        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
        },
        conformers {
          {
            x {
              { 85991, 10, -4 },
              { 103312, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 85991, 10, -4 },
              { 94651, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 4269, 10, -3 },
              { 94651, 10, -4 },
              { 3403, 10, -3 },
              { 103312, 10, -4 },
              { 63996, 10, -4 },
              { 56025, 10, -4 },
              { 47365, 10, -4 },
              { 55335, 10, -4 },
              { 80622, 10, -4 },
              { 100021, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 46675, 10, -4 },
              { 38705, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 108681, 10, -4 },
              { 108681, 10, -4 },
              { 103312, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -1345, 10, -3 },
              { -345, 10, -3 },
              { 155, 10, -3 },
              { -1345, 10, -3 },
              { 155, 10, -3 },
              { -345, 10, -3 },
              { -345, 10, -3 },
              { 155, 10, -3 },
              { -345, 10, -3 },
              { 155, 10, -3 },
              { 155, 10, -3 },
              { 1155, 10, -3 },
              { -345, 10, -3 },
              { 1655, 10, -3 },
              { 6299, 10, -4 },
              { 6299, 10, -4 },
              { -8199, 10, -4 },
              { -8199, 10, -4 },
              { -655, 10, -3 },
              { 465, 10, -3 },
              { -965, 10, -3 },
              { 775, 10, -3 },
              { 6299, 10, -4 },
              { 6299, 10, -4 },
              { 1465, 10, -3 },
              { -1655, 10, -3 },
              { -35, 10, -3 },
              { 1345, 10, -3 },
              { 2275, 10, -3 },
              { -155, 10, -3 }
            },
            style {
              annotation {
                wavy,
                wavy,
                crossed
              },
              aid1 {
                7,
                8,
                9
              },
              aid2 {
                1,
                2,
                10
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 21, 10, 1 }
      },
      {
        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 3
      },
      {
        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 7
      },
      {
        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 '00000371E07038000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002000800000200880020D208000000002000
0008080100000801141200010000500004C0000910028800000000000000000000000000000000
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 "7,8-dihydroxydeca-5,9-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 "7,8-dihydroxydeca-5,9-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 "7,8-dihydroxydeca-5,9-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 "7,8-dihydroxydeca-5,9-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 "7,8-bis(oxidanyl)deca-5,9-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 "7,8-dihydroxydeca-5,9-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/C10H16O4/c1-2-8(11)9(12)6-4-3-5-7-10(13)14/h2,4,6
,8-9,11-12H,1,3,5,7H2,(H,13,14)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "JJXVLLJWKRZHBM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 2, 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 "200.10485899"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C10H16O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "200.23"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C=CC(C(C=CCCCC(=O)O)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C=CC(C(C=CCCCC(=O)O)O)O"
      },
      {
        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 { 778, 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 "200.10485899"
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}