PC-Compounds ::= {
  {
    id {
      id cid 54461089
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        5,
        6,
        8,
        9,
        22,
        52,
        22,
        6,
        7,
        23,
        10,
        24,
        11,
        25,
        26,
        9,
        12,
        27,
        13,
        28,
        14,
        29,
        30,
        15,
        31,
        32,
        16,
        33,
        34,
        18,
        35,
        36,
        16,
        37,
        17,
        38,
        39,
        40,
        19,
        41,
        42,
        43,
        44,
        45,
        20,
        46,
        47,
        21,
        48,
        49,
        22,
        50,
        51
      },
      order {
        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,
        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,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 5,
        bottom 10,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 9,
        bottom 12,
        below 27,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 8,
        bottom 13,
        below 28,
        parity any,
        type tetrahedral
      },
      planar {
        left 14,
        ltop 10,
        lbottom 37,
        right 16,
        rtop 12,
        rbottom 40,
        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
        },
        conformers {
          {
            x {
              { 81962, 10, -4 },
              { 2366, 10, -3 },
              { 164904, 10, -4 },
              { 156244, 10, -4 },
              { 86962, 10, -4 },
              { 76962, 10, -4 },
              { 95622, 10, -4 },
              { 3366, 10, -3 },
              { 2866, 10, -3 },
              { 68301, 10, -4 },
              { 104282, 10, -4 },
              { 4232, 10, -3 },
              { 2866, 10, -3 },
              { 59641, 10, -4 },
              { 112942, 10, -4 },
              { 50981, 10, -4 },
              { 121603, 10, -4 },
              { 2, 10, 0 },
              { 130263, 10, -4 },
              { 138923, 10, -4 },
              { 147583, 10, -4 },
              { 156244, 10, -4 },
              { 91346, 10, -4 },
              { 72578, 10, -4 },
              { 99607, 10, -4 },
              { 91636, 10, -4 },
              { 32056, 10, -4 },
              { 22672, 10, -4 },
              { 72287, 10, -4 },
              { 64316, 10, -4 },
              { 100297, 10, -4 },
              { 108267, 10, -4 },
              { 38335, 10, -4 },
              { 46306, 10, -4 },
              { 34766, 10, -4 },
              { 30781, 10, -4 },
              { 59641, 10, -4 },
              { 116928, 10, -4 },
              { 108957, 10, -4 },
              { 50981, 10, -4 },
              { 117617, 10, -4 },
              { 125588, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 134248, 10, -4 },
              { 126278, 10, -4 },
              { 134938, 10, -4 },
              { 142908, 10, -4 },
              { 151569, 10, -4 },
              { 143598, 10, -4 },
              { 170273, 10, -4 }
            },
            y {
              { -1799, 10, -3 },
              { -433, 10, -3 },
              { -433, 10, -3 },
              { -1933, 10, -3 },
              { -933, 10, -3 },
              { -933, 10, -3 },
              { -433, 10, -3 },
              { -433, 10, -3 },
              { 433, 10, -3 },
              { -433, 10, -3 },
              { -933, 10, -3 },
              { -933, 10, -3 },
              { 1433, 10, -3 },
              { -933, 10, -3 },
              { -433, 10, -3 },
              { -433, 10, -3 },
              { -933, 10, -3 },
              { 1933, 10, -3 },
              { -433, 10, -3 },
              { -933, 10, -3 },
              { -433, 10, -3 },
              { -933, 10, -3 },
              { -13714, 10, -4 },
              { -13714, 10, -4 },
              { 419, 10, -4 },
              { 419, 10, -4 },
              { -10319, 10, -4 },
              { 5935, 10, -4 },
              { 419, 10, -4 },
              { 419, 10, -4 },
              { -1408, 10, -3 },
              { -1408, 10, -3 },
              { -1408, 10, -3 },
              { -1408, 10, -3 },
              { 13254, 10, -4 },
              { 20156, 10, -4 },
              { -1553, 10, -3 },
              { 419, 10, -4 },
              { 419, 10, -4 },
              { 187, 10, -3 },
              { -1408, 10, -3 },
              { -1408, 10, -3 },
              { 247, 10, -2 },
              { 2243, 10, -3 },
              { 13961, 10, -4 },
              { 419, 10, -4 },
              { 419, 10, -4 },
              { -1408, 10, -3 },
              { -1408, 10, -3 },
              { 419, 10, -4 },
              { 419, 10, -4 },
              { -743, 10, -3 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy,
                crossed
              },
              aid1 {
                5,
                6,
                8,
                9,
                14
              },
              aid2 {
                7,
                10,
                12,
                13,
                16
              }
            }
          }
        }
      }
    },
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 366, 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 13
      },
      {
        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 '00000371E07838000000000000000000000012240000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800001200010002400004C00008000388C8A08000000000000000000000000000
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 "8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoi
c 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 "8-[3-[4-(3-ethyl-2-oxiranyl)but-2-enyl]-2-oxiranyl]octanoi
c acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoi
c acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoi
c acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoi
c acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]capryli
c 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/C18H30O4/c1-2-14-15(21-14)11-8-9-12-17-16(22-17)1
0-6-4-3-5-7-13-18(19)20/h8-9,14-17H,2-7,10-13H2,1H3,(H,19,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "XBRHTOIICFHBEO-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 { 41, 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 "310.21440943"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H30O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "310.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC1C(O1)CC=CCC2C(O2)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 "CCC1C(O1)CC=CCC2C(O2)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 { 624, 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 "310.21440943"
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}