PC-Compounds ::= {
  {
    id {
      id cid 9839306
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22
      },
      aid2 {
        10,
        12,
        10,
        18,
        5,
        6,
        7,
        8,
        6,
        9,
        23,
        10,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        11,
        31,
        13,
        14,
        15,
        16,
        32,
        35,
        36,
        37,
        38,
        39,
        40,
        18,
        33,
        34,
        17,
        19,
        18,
        20,
        41,
        42,
        43,
        21,
        44,
        45,
        22,
        46
      },
      order {
        single,
        single,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 9,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 5,
        bottom 10,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 15,
        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
        },
        conformers {
          {
            x {
              { 37601, 10, -4 },
              { 54921, 10, -4 },
              { 48479, 10, -4 },
              { 51261, 10, -4 },
              { 41261, 10, -4 },
              { 46261, 10, -4 },
              { 51261, 10, -4 },
              { 59921, 10, -4 },
              { 32601, 10, -4 },
              { 46261, 10, -4 },
              { 32601, 10, -4 },
              { 37601, 10, -4 },
              { 2394, 10, -3 },
              { 41261, 10, -4 },
              { 45691, 10, -4 },
              { 29511, 10, -4 },
              { 32601, 10, -4 },
              { 42601, 10, -4 },
              { 2, 10, 0 },
              { 26723, 10, -4 },
              { 3079, 10, -3 },
              { 34858, 10, -4 },
              { 42866, 10, -4 },
              { 5225, 10, -3 },
              { 57461, 10, -4 },
              { 51261, 10, -4 },
              { 45061, 10, -4 },
              { 56821, 10, -4 },
              { 65291, 10, -4 },
              { 63021, 10, -4 },
              { 27231, 10, -4 },
              { 43125, 10, -4 },
              { 51355, 10, -4 },
              { 48791, 10, -4 },
              { 2704, 10, -3 },
              { 18571, 10, -4 },
              { 2084, 10, -3 },
              { 44361, 10, -4 },
              { 4663, 10, -3 },
              { 38161, 10, -4 },
              { 21916, 10, -4 },
              { 14103, 10, -4 },
              { 18084, 10, -4 },
              { 22416, 10, -4 },
              { 21583, 10, -4 },
              { 37379, 10, -4 }
            },
            y {
              { 6877, 10, -4 },
              { 6877, 10, -4 },
              { -26602, 10, -4 },
              { 30537, 10, -4 },
              { 30537, 10, -4 },
              { 21877, 10, -4 },
              { 40537, 10, -4 },
              { 25537, 10, -4 },
              { 35537, 10, -4 },
              { 11877, 10, -4 },
              { 45537, 10, -4 },
              { -3123, 10, -4 },
              { 50537, 10, -4 },
              { 50537, 10, -4 },
              { -9001, 10, -4 },
              { -9001, 10, -4 },
              { -18512, 10, -4 },
              { -18512, 10, -4 },
              { -5911, 10, -4 },
              { -26602, 10, -4 },
              { -35737, 10, -4 },
              { -44873, 10, -4 },
              { 36526, 10, -4 },
              { 20272, 10, -4 },
              { 40537, 10, -4 },
              { 46737, 10, -4 },
              { 40537, 10, -4 },
              { 20168, 10, -4 },
              { 22437, 10, -4 },
              { 30906, 10, -4 },
              { 32437, 10, -4 },
              { -309, 10, -4 },
              { -11523, 10, -4 },
              { -3632, 10, -4 },
              { 55906, 10, -4 },
              { 53637, 10, -4 },
              { 45168, 10, -4 },
              { 45168, 10, -4 },
              { 53637, 10, -4 },
              { 55906, 10, -4 },
              { -15, 10, -4 },
              { -3995, 10, -4 },
              { -11808, 10, -4 },
              { -22142, 10, -4 },
              { -30069, 10, -4 },
              { -50537, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy
              },
              aid1 {
                5,
                6,
                12
              },
              aid2 {
                9,
                10,
                1
              }
            }
          }
        }
      }
    },
    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 { 62, 10, 1 }
      },
      {
        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 3
      },
      {
        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 5
      },
      {
        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 '00000371E07830000000000000000000000018000001000000000000
00000000000000000000001A00000000000F14A08002020800000400C81AA0D208080000002000
0000080100004800041600210002100004A00008210388C0800F80000000000000000000000000
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 "(2-methyl-4-oxo-3-prop-2-ynyl-cyclopent-2-en-1-yl)
 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate"
      },
      {
        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 "2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxy
lic acid (2-methyl-4-oxo-3-prop-2-ynyl-1-cyclopent-2-enyl) ester"
      },
      {
        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 "(2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl)
 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate"
      },
      {
        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 "(2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl)
 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate"
      },
      {
        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 "(2-methyl-4-oxidanylidene-3-prop-2-ynyl-cyclopent-2-en-1-y
l) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate"
      },
      {
        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 "2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic
 acid (4-keto-2-methyl-3-propargyl-cyclopent-2-en-1-yl) ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)1
7-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SMKRKQBMYOFFMU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 43, 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 "300.17254462"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H24O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "300.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#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 { 434, 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 "300.17254462"
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}