PC-Compounds ::= {
  {
    id {
      id cid 239425
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        14,
        3,
        5,
        8,
        21,
        4,
        9,
        22,
        6,
        12,
        23,
        7,
        13,
        16,
        10,
        14,
        18,
        11,
        17,
        24,
        10,
        25,
        26,
        11,
        27,
        28,
        29,
        30,
        31,
        32,
        15,
        33,
        34,
        19,
        35,
        36,
        15,
        37,
        38,
        39,
        40,
        41,
        20,
        42,
        43,
        44,
        45,
        46,
        20,
        47,
        48
      },
      order {
        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,
        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,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 5,
        bottom 8,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 2,
        top 4,
        bottom 9,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 6,
        bottom 12,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 2,
        top 7,
        bottom 13,
        below 16,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 10,
        bottom 14,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 11,
        bottom 17,
        below 24,
        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
        },
        conformers {
          {
            x {
              { 7782, 10, -3 },
              { 47931, 10, -4 },
              { 56591, 10, -4 },
              { 65251, 10, -4 },
              { 38831, 10, -4 },
              { 65251, 10, -4 },
              { 38751, 10, -4 },
              { 47931, 10, -4 },
              { 56752, 10, -4 },
              { 56591, 10, -4 },
              { 47771, 10, -4 },
              { 74714, 10, -4 },
              { 29562, 10, -4 },
              { 74714, 10, -4 },
              { 8055, 10, -3 },
              { 38908, 10, -4 },
              { 29396, 10, -4 },
              { 65251, 10, -4 },
              { 20084, 10, -4 },
              { 2, 10, 0 },
              { 533, 10, -2 },
              { 61984, 10, -4 },
              { 65908, 10, -4 },
              { 38774, 10, -4 },
              { 4581, 10, -3 },
              { 41825, 10, -4 },
              { 58932, 10, -4 },
              { 62843, 10, -4 },
              { 60576, 10, -4 },
              { 52606, 10, -4 },
              { 43798, 10, -4 },
              { 51781, 10, -4 },
              { 72203, 10, -4 },
              { 80087, 10, -4 },
              { 33645, 10, -4 },
              { 25663, 10, -4 },
              { 85158, 10, -4 },
              { 85158, 10, -4 },
              { 45108, 10, -4 },
              { 38956, 10, -4 },
              { 32708, 10, -4 },
              { 25423, 10, -4 },
              { 33406, 10, -4 },
              { 71451, 10, -4 },
              { 65251, 10, -4 },
              { 59051, 10, -4 },
              { 1475, 10, -3 },
              { 14619, 10, -4 }
            },
            y {
              { 21767, 10, -4 },
              { -785, 10, -4 },
              { -5785, 10, -4 },
              { -785, 10, -4 },
              { -5854, 10, -4 },
              { 9215, 10, -4 },
              { -1627, 10, -3 },
              { 9215, 10, -4 },
              { -162, 10, -2 },
              { 14215, 10, -4 },
              { -21478, 10, -4 },
              { -3833, 10, -4 },
              { -213, 10, -4 },
              { 12262, 10, -4 },
              { 4215, 10, -4 },
              { 4146, 10, -4 },
              { -21767, 10, -4 },
              { 19215, 10, -4 },
              { -5493, 10, -4 },
              { -16342, 10, -4 },
              { 2315, 10, -4 },
              { -8844, 10, -4 },
              { -6951, 10, -4 },
              { -2247, 10, -3 },
              { 15041, 10, -4 },
              { 8138, 10, -4 },
              { -22004, 10, -4 },
              { -15046, 10, -4 },
              { 18964, 10, -4 },
              { 18964, 10, -4 },
              { -26238, 10, -4 },
              { -26207, 10, -4 },
              { -9502, 10, -4 },
              { -6925, 10, -4 },
              { 4454, 10, -4 },
              { 4607, 10, -4 },
              { 67, 10, -4 },
              { 8362, 10, -4 },
              { 4098, 10, -4 },
              { 10346, 10, -4 },
              { 4194, 10, -4 },
              { -26527, 10, -4 },
              { -26496, 10, -4 },
              { 19215, 10, -4 },
              { 25415, 10, -4 },
              { 19215, 10, -4 },
              { -2331, 10, -4 },
              { -19421, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy,
                wavy,
                wavy
              },
              aid1 {
                2,
                3,
                4,
                5,
                6,
                7
              },
              aid2 {
                8,
                9,
                12,
                16,
                18,
                11
              }
            }
          }
        }
      }
    },
    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 { 464, 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 1
      },
      {
        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 0
      },
      {
        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 '00000371E07820000000000000000000000000000001800000003060
80000000000060C00000001A00000000000F048080000200000000008800A05200000000002000
000808010000080000120001000000000080000800030888C08F80000000000000008000040000
200000000008000000'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 "10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyc
lopenta[a]phenanthren-17-one"
      },
      {
        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 "10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyc
lopenta[a]phenanthren-17-one"
      },
      {
        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 "10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyc
lopenta[a]phenanthren-17-one"
      },
      {
        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 "10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyc
lopenta[a]phenanthren-17-one"
      },
      {
        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 "10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyc
lopenta[a]phenanthren-17-one"
      },
      {
        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 "10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyc
lopenta[a]phenanthren-17-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)
19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ISJVDMWNISUFRJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 49, 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 "272.214015512"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H28O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "272.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC12CCC3C(C1CCC2=O)CCC4C3(CC=CC4)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC12CCC3C(C1CCC2=O)CCC4C3(CC=CC4)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 { 171, 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 "272.214015512"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 6,
      atom-chiral-def 0,
      atom-chiral-undef 6,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}