PC-Compounds ::= {
  {
    id {
      id cid 70491739
    },
    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,
        66,
        67,
        68,
        69,
        70,
        71,
        72
      },
      element {
        o,
        o,
        o,
        o,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        10,
        44,
        10,
        26,
        72,
        26,
        6,
        7,
        8,
        29,
        7,
        9,
        30,
        10,
        31,
        11,
        32,
        33,
        12,
        34,
        35,
        13,
        36,
        37,
        14,
        38,
        39,
        15,
        40,
        41,
        16,
        42,
        43,
        17,
        45,
        46,
        18,
        47,
        48,
        19,
        49,
        50,
        20,
        51,
        52,
        21,
        53,
        54,
        22,
        55,
        56,
        23,
        57,
        58,
        26,
        59,
        60,
        24,
        61,
        62,
        25,
        63,
        64,
        27,
        65,
        66,
        28,
        67,
        68,
        69,
        70,
        71
      },
      order {
        single,
        single,
        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,
        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 7,
        bottom 8,
        below 29,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 9,
        below 30,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 6,
        bottom 10,
        below 31,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72
        },
        conformers {
          {
            x {
              { 13366, 10, -3 },
              { 13366, 10, -3 },
              { 45, 10, -1 },
              { 45, 10, -1 },
              { 11, 10, 0 },
              { 11, 10, 0 },
              { 11866, 10, -3 },
              { 105, 10, -1 },
              { 105, 10, -1 },
              { 12866, 10, -3 },
              { 95, 10, -1 },
              { 95, 10, -1 },
              { 9, 10, 0 },
              { 9, 10, 0 },
              { 8, 10, 0 },
              { 8, 10, 0 },
              { 75, 10, -1 },
              { 75, 10, -1 },
              { 65, 10, -1 },
              { 65, 10, -1 },
              { 6, 10, 0 },
              { 6, 10, 0 },
              { 5, 10, 0 },
              { 45, 10, -1 },
              { 35, 10, -1 },
              { 5, 10, 0 },
              { 3, 10, 0 },
              { 2, 10, 0 },
              { 114384, 10, -4 },
              { 114384, 10, -4 },
              { 120265, 10, -4 },
              { 110826, 10, -4 },
              { 103923, 10, -4 },
              { 103923, 10, -4 },
              { 110826, 10, -4 },
              { 89174, 10, -4 },
              { 96077, 10, -4 },
              { 96077, 10, -4 },
              { 89174, 10, -4 },
              { 95826, 10, -4 },
              { 88923, 10, -4 },
              { 88923, 10, -4 },
              { 95826, 10, -4 },
              { 13986, 10, -3 },
              { 74174, 10, -4 },
              { 81077, 10, -4 },
              { 81077, 10, -4 },
              { 74174, 10, -4 },
              { 80826, 10, -4 },
              { 73923, 10, -4 },
              { 73923, 10, -4 },
              { 80826, 10, -4 },
              { 59174, 10, -4 },
              { 66077, 10, -4 },
              { 66077, 10, -4 },
              { 59174, 10, -4 },
              { 65826, 10, -4 },
              { 58923, 10, -4 },
              { 58923, 10, -4 },
              { 65826, 10, -4 },
              { 44174, 10, -4 },
              { 51077, 10, -4 },
              { 50826, 10, -4 },
              { 43923, 10, -4 },
              { 29174, 10, -4 },
              { 36077, 10, -4 },
              { 35826, 10, -4 },
              { 28923, 10, -4 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 388, 10, -2 }
            },
            y {
              { -1299, 10, -3 },
              { 433, 10, -3 },
              { -52631, 10, -4 },
              { -35311, 10, -4 },
              { 67, 10, -3 },
              { -933, 10, -3 },
              { -433, 10, -3 },
              { 933, 10, -3 },
              { -1799, 10, -3 },
              { -433, 10, -3 },
              { 933, 10, -3 },
              { -1799, 10, -3 },
              { 1799, 10, -3 },
              { -26651, 10, -4 },
              { 1799, 10, -3 },
              { -26651, 10, -4 },
              { 26651, 10, -4 },
              { -35311, 10, -4 },
              { 26651, 10, -4 },
              { -35311, 10, -4 },
              { 35311, 10, -4 },
              { -43971, 10, -4 },
              { 35311, 10, -4 },
              { 43971, 10, -4 },
              { 43971, 10, -4 },
              { -43971, 10, -4 },
              { 52631, 10, -4 },
              { 52631, 10, -4 },
              { 5054, 10, -4 },
              { -13714, 10, -4 },
              { -10319, 10, -4 },
              { 11451, 10, -4 },
              { 15436, 10, -4 },
              { -24096, 10, -4 },
              { -20111, 10, -4 },
              { 721, 10, -3 },
              { 3224, 10, -4 },
              { -11885, 10, -4 },
              { -1587, 10, -3 },
              { 20111, 10, -4 },
              { 24096, 10, -4 },
              { -32756, 10, -4 },
              { -28771, 10, -4 },
              { -1299, 10, -3 },
              { 1587, 10, -3 },
              { 11885, 10, -4 },
              { -20545, 10, -4 },
              { -2453, 10, -3 },
              { 28771, 10, -4 },
              { 32756, 10, -4 },
              { -41417, 10, -4 },
              { -37431, 10, -4 },
              { 2453, 10, -3 },
              { 20545, 10, -4 },
              { -29205, 10, -4 },
              { -3319, 10, -3 },
              { 37431, 10, -4 },
              { 41417, 10, -4 },
              { -50077, 10, -4 },
              { -46092, 10, -4 },
              { 3319, 10, -3 },
              { 29205, 10, -4 },
              { 46092, 10, -4 },
              { 50077, 10, -4 },
              { 41851, 10, -4 },
              { 37865, 10, -4 },
              { 54752, 10, -4 },
              { 58737, 10, -4 },
              { 58831, 10, -4 },
              { 52631, 10, -4 },
              { 46431, 10, -4 },
              { -52631, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy
              },
              aid1 {
                5,
                6,
                7
              },
              aid2 {
                8,
                9,
                10
              }
            }
          }
        }
      }
    },
    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 { 421, 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 2
      },
      {
        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 20
      },
      {
        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 '00000371F07838000000000000000000000018000000000000000000
00000000000000000000001A00000800000D008080000208000002000800009008000000000000
0000000100000000001200000000400004000000000188C8E08E00000000000000000000000000
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-(7-carboxyheptyl)-3-dodecyl-cyclopropanecarboxylic 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-(7-carboxyheptyl)-3-dodecyl-1-cyclopropanecarboxylic 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-(7-carboxyheptyl)-3-dodecylcyclopropane-1-carboxylic 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-(7-carboxyheptyl)-3-dodecylcyclopropane-1-carboxylic 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-dodecyl-3-(8-oxidanyl-8-oxidanylidene-octyl)cyclopropane
-1-carboxylic 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-(7-carboxyheptyl)-3-lauryl-cyclopropanecarboxylic 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/C24H44O4/c1-2-3-4-5-6-7-8-9-11-14-17-20-21(23(20)
24(27)28)18-15-12-10-13-16-19-22(25)26/h20-21,23H,2-19H2,1H3,(H,25,26)(H,27,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "NSJFWUNMNKTSFL-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 { 91, 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 "396.32395988"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C24H44O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "396.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCCCCCCCC1C(C1C(=O)O)CCCCCCCC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCCCCCCCC1C(C1C(=O)O)CCCCCCCC(=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 { 746, 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 "396.32395988"
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}