PC-Compounds ::= {
  {
    id {
      id cid 10545
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12
      },
      aid2 {
        2,
        3,
        5,
        4,
        7,
        8,
        6,
        13,
        14,
        6,
        9,
        10,
        15,
        16,
        11,
        12,
        17,
        9,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28
      },
      order {
        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
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 4,
        bottom 7,
        below 8,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 2,
        top 6,
        bottom 9,
        below 10,
        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
        },
        conformers {
          {
            x {
              { 2342, 10, -3 },
              { 2, 10, 0 },
              { 37147, 10, -4 },
              { 51137, 10, -4 },
              { 39735, 10, -4 },
              { 53725, 10, -4 },
              { 34559, 10, -4 },
              { 27369, 10, -4 },
              { 3603, 10, -3 },
              { 42324, 10, -4 },
              { 4163, 10, -3 },
              { 249, 10, -2 },
              { 49187, 10, -4 },
              { 57076, 10, -4 },
              { 59664, 10, -4 },
              { 55674, 10, -4 },
              { 40548, 10, -4 },
              { 21405, 10, -4 },
              { 38384, 10, -4 },
              { 48312, 10, -4 },
              { 43928, 10, -4 },
              { 36335, 10, -4 },
              { 37246, 10, -4 },
              { 46014, 10, -4 },
              { 46014, 10, -4 },
              { 23295, 10, -4 },
              { 18911, 10, -4 },
              { 26505, 10, -4 }
            },
            y {
              { -9128, 10, -4 },
              { 269, 10, -4 },
              { -3208, 10, -4 },
              { -8296, 10, -4 },
              { 6452, 10, -4 },
              { 1363, 10, -4 },
              { -12867, 10, -4 },
              { 14938, 10, -4 },
              { 19938, 10, -4 },
              { 16111, 10, -4 },
              { -19938, 10, -4 },
              { -15455, 10, -4 },
              { -14181, 10, -4 },
              { -10074, 10, -4 },
              { -414, 10, -4 },
              { 7249, 10, -4 },
              { -11262, 10, -4 },
              { 1663, 10, -3 },
              { 25674, 10, -4 },
              { 14506, 10, -4 },
              { 221, 10, -2 },
              { 17716, 10, -4 },
              { -24322, 10, -4 },
              { -24322, 10, -4 },
              { -15554, 10, -4 },
              { -9466, 10, -4 },
              { -1706, 10, -3 },
              { -21444, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy
              },
              aid1 {
                3,
                5
              },
              aid2 {
                7,
                10
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 222, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371E07030000000000000000000000000000000000000002440
80000000000000000000001A00000400000D448080000200000000008000204200000000002000
00080800000008000402000000001000048000080003C0C0500E80000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8
H,5,7H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MGYMHQJELJYRQS-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 23, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "168.115029749"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10H16O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "168.23"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)C12CCC(C=C1)(OO2)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)C12CCC(C=C1)(OO2)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 185, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "168.115029749"
      }
    },
    count {
      heavy-atom 12,
      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
    }
  }
}