PC-Compounds ::= {
  {
    id {
      id cid 20400540
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14
      },
      aid2 {
        10,
        31,
        12,
        32,
        4,
        5,
        6,
        7,
        8,
        15,
        16,
        9,
        17,
        18,
        10,
        11,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        13,
        12,
        28,
        14,
        14,
        29,
        30
      },
      order {
        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,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 25369, 10, -4 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 5269, 10, -3 },
              { 4269, 10, -3 },
              { 3269, 10, -3 },
              { 5135, 10, -3 },
              { 5769, 10, -3 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 40569, 10, -4 },
              { 36584, 10, -4 },
              { 51613, 10, -4 },
              { 58516, 10, -4 },
              { 3269, 10, -3 },
              { 2649, 10, -3 },
              { 3269, 10, -3 },
              { 5445, 10, -3 },
              { 5672, 10, -3 },
              { 4825, 10, -3 },
              { 63059, 10, -4 },
              { 6079, 10, -3 },
              { 5232, 10, -3 },
              { 5672, 10, -3 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 2, 10, 0 },
              { 6001, 10, -3 }
            },
            y {
              { 6, 10, -2 },
              { -194, 10, -2 },
              { 106, 10, -2 },
              { 206, 10, -2 },
              { 106, 10, -2 },
              { 6, 10, -2 },
              { 106, 10, -2 },
              { 256, 10, -2 },
              { 1926, 10, -3 },
              { -44, 10, -2 },
              { -44, 10, -2 },
              { -144, 10, -2 },
              { -144, 10, -2 },
              { -194, 10, -2 },
              { 26426, 10, -4 },
              { 19523, 10, -4 },
              { 4494, 10, -4 },
              { 8479, 10, -4 },
              { 168, 10, -2 },
              { 106, 10, -2 },
              { 44, 10, -2 },
              { 20231, 10, -4 },
              { 287, 10, -2 },
              { 30969, 10, -4 },
              { 1616, 10, -3 },
              { 2463, 10, -3 },
              { 2236, 10, -3 },
              { -13, 10, -2 },
              { -175, 10, -2 },
              { -256, 10, -2 },
              { -25, 10, -2 },
              { -256, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                10,
                11,
                12,
                13
              },
              aid2 {
                10,
                11,
                13,
                12,
                14,
                14
              }
            }
          }
        }
      }
    },
    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 { 175, 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 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 3
      },
      {
        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 '00000371E07030000000000000000000000000000000000000003000
00000000000000010000001A00000800000E048098003206800002008002204200000200002020
0008880006088808262282111280700024C011089807C0C0F00F81000100000800000200020000
100000000000000000'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-(1-ethyl-1-methyl-propyl)benzene-1,4-diol"
      },
      {
        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-(3-methylpentan-3-yl)benzene-1,4-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(3-methylpentan-3-yl)benzene-1,4-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(3-methylpentan-3-yl)benzene-1,4-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(3-methylpentan-3-yl)benzene-1,4-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(1-ethyl-1-methyl-propyl)hydroquinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C12H18O2/c1-4-12(3,5-2)10-8-9(13)6-7-11(10)14/h6-
8,13-14H,4-5H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "RTEZKXKUOXIAPP-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 { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "194.130679813"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C12H18O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "194.27"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(C)(CC)C1=C(C=CC(=C1)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(C)(CC)C1=C(C=CC(=C1)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 { 405, 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 "194.130679813"
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}