PC-Compounds ::= {
  {
    id {
      id cid 57052287
    },
    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,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26
      },
      aid2 {
        26,
        3,
        5,
        8,
        9,
        4,
        27,
        28,
        6,
        29,
        30,
        7,
        10,
        7,
        31,
        32,
        11,
        33,
        34,
        35,
        36,
        37,
        38,
        12,
        39,
        40,
        41,
        42,
        13,
        43,
        14,
        15,
        44,
        45,
        46,
        16,
        47,
        17,
        48,
        18,
        49,
        19,
        20,
        50,
        51,
        52,
        21,
        53,
        22,
        54,
        23,
        55,
        24,
        56,
        25,
        26,
        57,
        58,
        59,
        60
      },
      order {
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 5,
        lbottom 39,
        right 12,
        rtop 13,
        rbottom 43,
        parity any,
        type planar
      },
      planar {
        left 13,
        ltop 12,
        lbottom 14,
        right 15,
        rtop 16,
        rbottom 47,
        parity any,
        type planar
      },
      planar {
        left 16,
        ltop 15,
        lbottom 48,
        right 17,
        rtop 18,
        rbottom 49,
        parity any,
        type planar
      },
      planar {
        left 18,
        ltop 17,
        lbottom 19,
        right 20,
        rtop 21,
        rbottom 53,
        parity any,
        type planar
      },
      planar {
        left 21,
        ltop 20,
        lbottom 54,
        right 22,
        rtop 23,
        rbottom 55,
        parity any,
        type planar
      },
      planar {
        left 23,
        ltop 22,
        lbottom 56,
        right 24,
        rtop 25,
        rbottom 26,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 149904, 10, -4 },
              { 158564, 10, -4 },
              { 158564, 10, -4 },
              { 141244, 10, -4 },
              { 149904, 10, -4 },
              { 141244, 10, -4 },
              { 154904, 10, -4 },
              { 144904, 10, -4 },
              { 132583, 10, -4 },
              { 132583, 10, -4 },
              { 123923, 10, -4 },
              { 115263, 10, -4 },
              { 115263, 10, -4 },
              { 106603, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 16467, 10, -3 },
              { 160685, 10, -4 },
              { 160685, 10, -4 },
              { 16467, 10, -3 },
              { 145919, 10, -4 },
              { 153889, 10, -4 },
              { 160273, 10, -4 },
              { 158004, 10, -4 },
              { 149534, 10, -4 },
              { 150273, 10, -4 },
              { 141804, 10, -4 },
              { 139534, 10, -4 },
              { 132583, 10, -4 },
              { 129483, 10, -4 },
              { 127214, 10, -4 },
              { 135683, 10, -4 },
              { 123923, 10, -4 },
              { 121463, 10, -4 },
              { 115263, 10, -4 },
              { 109063, 10, -4 },
              { 106603, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 86822, 10, -4 },
              { 80622, 10, -4 },
              { 74422, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3112, 10, -3 },
              { 3732, 10, -3 },
              { 4352, 10, -3 },
              { 2866, 10, -3 }
            },
            y {
              { 0, 10, 0 },
              { 5, 10, -1 },
              { -0, 10, 0 },
              { -1, 10, 0 },
              { -0, 10, 0 },
              { -15, 10, -1 },
              { -1, 10, 0 },
              { 1366, 10, -3 },
              { 1366, 10, -3 },
              { 5, 10, -1 },
              { -15, 10, -1 },
              { -0, 10, 0 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { 5, 10, -1 },
              { 0, 10, 0 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { 5, 10, -1 },
              { 0, 10, 0 },
              { 5, 10, -1 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { -1077, 10, -4 },
              { 5826, 10, -4 },
              { -15826, 10, -4 },
              { -8923, 10, -4 },
              { -1975, 10, -3 },
              { -1975, 10, -3 },
              { 1056, 10, -3 },
              { 1903, 10, -3 },
              { 1676, 10, -3 },
              { 1676, 10, -3 },
              { 1903, 10, -3 },
              { 1056, 10, -3 },
              { 112, 10, -2 },
              { -9631, 10, -4 },
              { -181, 10, -2 },
              { -20369, 10, -4 },
              { -62, 10, -2 },
              { 15, 10, -1 },
              { 212, 10, -2 },
              { 15, 10, -1 },
              { -62, 10, -2 },
              { 112, 10, -2 },
              { -62, 10, -2 },
              { 15, 10, -1 },
              { 212, 10, -2 },
              { 15, 10, -1 },
              { -62, 10, -2 },
              { 112, 10, -2 },
              { -62, 10, -2 },
              { 112, 10, -2 },
              { -1, 10, 0 },
              { -162, 10, -2 },
              { -1, 10, 0 },
              { 112, 10, -2 }
            },
            style {
              annotation {
                crossed,
                crossed,
                crossed,
                crossed,
                crossed,
                crossed
              },
              aid1 {
                10,
                13,
                16,
                18,
                21,
                23
              },
              aid2 {
                12,
                15,
                17,
                20,
                22,
                24
              }
            }
          }
        }
      }
    },
    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 { 7, 10, 2 }
      },
      {
        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 1
      },
      {
        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 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 '00000371F07820000000000000000000000000000000000000002000
00000000000000000000001A00000000000E00A080020200000000008802285280000000002000
000808010000480800020001000000000080000881830080C00F00000000000000000000000000
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 "2,7,11-trimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec
a-2,4,6,8,10,12-hexaenal"
      },
      {
        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 "2,7,11-trimethyl-13-(2,6,6-trimethyl-1-cyclohexenyl)tridec
a-2,4,6,8,10,12-hexaenal"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,7,11-trimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec
a-2,4,6,8,10,12-hexaenal"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,7,11-trimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec
a-2,4,6,8,10,12-hexaenal"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,7,11-trimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec
a-2,4,6,8,10,12-hexaenal"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,7,11-trimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec
a-2,4,6,8,10,12-hexaenal"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C25H34O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)1
6-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,19H,10,15,18H2,1-6H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "BQTOMHXDSCUCFR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 75, 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 "350.260965704"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C25H34O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "350.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=O)C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=O)C)C"
      },
      {
        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 { 171, 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 "350.260965704"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 6,
      bond-chiral-def 0,
      bond-chiral-undef 6,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}