PC-Compounds ::= {
  {
    id {
      id cid 70962600
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        21,
        51,
        21,
        4,
        5,
        8,
        22,
        7,
        10,
        11,
        6,
        23,
        24,
        9,
        12,
        13,
        14,
        25,
        26,
        16,
        17,
        15,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        18,
        47,
        19,
        48,
        20,
        49,
        20,
        50,
        21
      },
      order {
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 5,
        bottom 8,
        below 22,
        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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 58301, 10, -4 },
              { 68301, 10, -4 },
              { 3232, 10, -3 },
              { 4232, 10, -3 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 63671, 10, -4 },
              { 55201, 10, -4 },
              { 52932, 10, -4 },
              { 62932, 10, -4 },
              { 71401, 10, -4 },
              { 73671, 10, -4 },
              { 3769, 10, -3 },
              { 2922, 10, -3 },
              { 26951, 10, -4 },
              { 36951, 10, -4 },
              { 4542, 10, -3 },
              { 4769, 10, -3 },
              { 78162, 10, -4 },
              { 71962, 10, -4 },
              { 65762, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 45981, 10, -4 }
            },
            y {
              { -294, 10, -2 },
              { -294, 10, -2 },
              { 156, 10, -2 },
              { 206, 10, -2 },
              { 206, 10, -2 },
              { 156, 10, -2 },
              { 256, 10, -2 },
              { 56, 10, -2 },
              { 106, 10, -2 },
              { 2926, 10, -3 },
              { 1194, 10, -3 },
              { 2426, 10, -3 },
              { 694, 10, -3 },
              { 356, 10, -2 },
              { 156, 10, -2 },
              { 6, 10, -2 },
              { 6, 10, -2 },
              { -94, 10, -2 },
              { -94, 10, -2 },
              { -144, 10, -2 },
              { -244, 10, -2 },
              { 218, 10, -2 },
              { 25349, 10, -4 },
              { 25349, 10, -4 },
              { 19774, 10, -4 },
              { 26677, 10, -4 },
              { 5851, 10, -4 },
              { 5851, 10, -4 },
              { 3236, 10, -3 },
              { 3463, 10, -3 },
              { 2616, 10, -3 },
              { 884, 10, -3 },
              { 657, 10, -3 },
              { 1504, 10, -3 },
              { 2736, 10, -3 },
              { 2963, 10, -3 },
              { 2116, 10, -3 },
              { 384, 10, -3 },
              { 157, 10, -3 },
              { 1004, 10, -3 },
              { 356, 10, -2 },
              { 418, 10, -2 },
              { 356, 10, -2 },
              { 20969, 10, -4 },
              { 187, 10, -2 },
              { 10231, 10, -4 },
              { 37, 10, -2 },
              { 37, 10, -2 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -356, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                8,
                8,
                16,
                17,
                18,
                19
              },
              aid2 {
                5,
                16,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    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 { 336, 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 2
      },
      {
        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 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 '00000371E07830000000000000000000000000000000000000003000
00000000000000010000001A00000800000F00809800320880000200880220D208000200002400
000888010008C808263280151080710024C00108998788C8F08FC0000000000000008000000000
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 "4-[1-(1,1-dimethylpropyl)-3,3-dimethyl-pentyl]benzoic 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 "4-(3,3,6,6-tetramethyloctan-4-yl)benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(3,3,6,6-tetramethyloctan-4-yl)benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(3,3,6,6-tetramethyloctan-4-yl)benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(3,3,6,6-tetramethyloctan-4-yl)benzoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(1-tert-amyl-3,3-dimethyl-pentyl)benzoic 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/C19H30O2/c1-7-18(3,4)13-16(19(5,6)8-2)14-9-11-15(
12-10-14)17(20)21/h9-12,16H,7-8,13H2,1-6H3,(H,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "AJCHNTOADHNIFS-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 { 66, 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 "290.224580195"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H30O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "290.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(C)(C)CC(C1=CC=C(C=C1)C(=O)O)C(C)(C)CC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(C)(C)CC(C1=CC=C(C=C1)C(=O)O)C(C)(C)CC"
      },
      {
        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 { 373, 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 "290.224580195"
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}