PC-Compounds ::= {
  {
    id {
      id cid 22136911
    },
    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
      },
      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,
        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
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        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,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        13,
        13,
        22,
        22,
        6,
        7,
        8,
        13,
        9,
        25,
        26,
        10,
        27,
        28,
        14,
        29,
        30,
        11,
        15,
        31,
        12,
        16,
        32,
        17,
        33,
        34,
        18,
        35,
        36,
        19,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        20,
        45,
        46,
        21,
        47,
        48,
        22,
        49,
        50,
        23,
        51,
        52,
        24,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      order {
        single,
        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,
        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 9,
        above 6,
        top 11,
        bottom 15,
        below 31,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 7,
        top 12,
        bottom 16,
        below 32,
        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
        },
        conformers {
          {
            x {
              { 76984, 10, -4 },
              { 59927, 10, -4 },
              { 7606, 10, -3 },
              { 6106, 10, -3 },
              { 7106, 10, -3 },
              { 7972, 10, -3 },
              { 624, 10, -2 },
              { 7606, 10, -3 },
              { 88381, 10, -4 },
              { 52552, 10, -4 },
              { 97041, 10, -4 },
              { 46124, 10, -4 },
              { 69324, 10, -4 },
              { 7106, 10, -3 },
              { 88381, 10, -4 },
              { 49132, 10, -4 },
              { 105701, 10, -4 },
              { 36276, 10, -4 },
              { 7606, 10, -3 },
              { 114362, 10, -4 },
              { 29848, 10, -4 },
              { 7106, 10, -3 },
              { 123022, 10, -4 },
              { 2, 10, 0 },
              { 83706, 10, -4 },
              { 75735, 10, -4 },
              { 59617, 10, -4 },
              { 6691, 10, -3 },
              { 8081, 10, -3 },
              { 8081, 10, -3 },
              { 9375, 10, -3 },
              { 56537, 10, -4 },
              { 101026, 10, -4 },
              { 93056, 10, -4 },
              { 44003, 10, -4 },
              { 51493, 10, -4 },
              { 66311, 10, -4 },
              { 66311, 10, -4 },
              { 82181, 10, -4 },
              { 88381, 10, -4 },
              { 94581, 10, -4 },
              { 54958, 10, -4 },
              { 47011, 10, -4 },
              { 43306, 10, -4 },
              { 101716, 10, -4 },
              { 109687, 10, -4 },
              { 38396, 10, -4 },
              { 30907, 10, -4 },
              { 8081, 10, -3 },
              { 8081, 10, -3 },
              { 118347, 10, -4 },
              { 110376, 10, -4 },
              { 27727, 10, -4 },
              { 35217, 10, -4 },
              { 119922, 10, -4 },
              { 128391, 10, -4 },
              { 126122, 10, -4 },
              { 21076, 10, -4 },
              { 13894, 10, -4 },
              { 18924, 10, -4 }
            },
            y {
              { 29789, 10, -4 },
              { 26781, 10, -4 },
              { -29789, 10, -4 },
              { -21128, 10, -4 },
              { 13513, 10, -4 },
              { 18513, 10, -4 },
              { 8513, 10, -4 },
              { 4852, 10, -4 },
              { 13513, 10, -4 },
              { 10249, 10, -4 },
              { 18513, 10, -4 },
              { 259, 10, -3 },
              { 23361, 10, -4 },
              { -3808, 10, -4 },
              { 3513, 10, -4 },
              { 19646, 10, -4 },
              { 13513, 10, -4 },
              { 4325, 10, -4 },
              { -12468, 10, -4 },
              { 18513, 10, -4 },
              { -3334, 10, -4 },
              { -21128, 10, -4 },
              { 13513, 10, -4 },
              { -1599, 10, -4 },
              { 23262, 10, -4 },
              { 23262, 10, -4 },
              { 2972, 10, -4 },
              { 4258, 10, -4 },
              { 867, 10, -4 },
              { 8838, 10, -4 },
              { 10413, 10, -4 },
              { 14999, 10, -4 },
              { 23262, 10, -4 },
              { 23262, 10, -4 },
              { -3237, 10, -4 },
              { -511, 10, -4 },
              { 177, 10, -4 },
              { -7793, 10, -4 },
              { 3513, 10, -4 },
              { -2687, 10, -4 },
              { 3513, 10, -4 },
              { 21767, 10, -4 },
              { 25472, 10, -4 },
              { 17526, 10, -4 },
              { 8763, 10, -4 },
              { 8763, 10, -4 },
              { 10151, 10, -4 },
              { 7425, 10, -4 },
              { -16453, 10, -4 },
              { -8483, 10, -4 },
              { 23262, 10, -4 },
              { 23262, 10, -4 },
              { -916, 10, -3 },
              { -6434, 10, -4 },
              { 8143, 10, -4 },
              { 10413, 10, -4 },
              { 18882, 10, -4 },
              { 4507, 10, -4 },
              { -523, 10, -4 },
              { -7705, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy
              },
              aid1 {
                9,
                10
              },
              aid2 {
                15,
                16
              }
            }
          }
        }
      }
    },
    charge -2,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 338, 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 0
      },
      {
        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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000000000F008080000208000000000800009008000000000000
0000000100000000001200000000000004000000000188C8F08F00000000000000000000000000
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 "2,2-bis(2-methylhexyl)hexanedioate"
      },
      {
        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 "2,2-bis(2-methylhexyl)hexanedioate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,2-bis(2-methylhexyl)hexanedioate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,2-bis(2-methylhexyl)hexanedioate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,2-bis(2-methylhexyl)hexanedioate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,2-bis(2-methylhexyl)adipate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C20H38O4/c1-5-7-10-16(3)14-20(19(23)24,13-9-12-18
(21)22)15-17(4)11-8-6-2/h16-17H,5-15H2,1-4H3,(H,21,22)(H,23,24)/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "XZGHLWWUGPOPSS-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 77, 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 "340.26135963"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H36O4-2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "340.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCC(C)CC(CCCC(=O)[O-])(CC(C)CCCC)C(=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCC(C)CC(CCCC(=O)[O-])(CC(C)CCCC)C(=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 { 803, 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 "340.26135963"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}