PC-Compounds ::= {
  {
    id {
      id cid 76
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21
      },
      aid2 {
        14,
        21,
        49,
        4,
        7,
        8,
        22,
        5,
        11,
        23,
        6,
        10,
        24,
        9,
        14,
        17,
        12,
        13,
        18,
        9,
        25,
        26,
        27,
        28,
        15,
        29,
        30,
        16,
        31,
        32,
        16,
        19,
        20,
        33,
        34,
        15,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        21,
        44,
        45,
        21,
        46,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 7,
        bottom 8,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 5,
        bottom 11,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 10,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 14,
        below 17,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 12,
        bottom 13,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 2,
        top 19,
        bottom 20,
        below 48,
        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,
          49
        },
        conformers {
          {
            x {
              { 91857, 10, -4 },
              { 25357, 10, -4 },
              { 61968, 10, -4 },
              { 70628, 10, -4 },
              { 79288, 10, -4 },
              { 79288, 10, -4 },
              { 52868, 10, -4 },
              { 61968, 10, -4 },
              { 70628, 10, -4 },
              { 8875, 10, -3 },
              { 70789, 10, -4 },
              { 52787, 10, -4 },
              { 43599, 10, -4 },
              { 8875, 10, -3 },
              { 94586, 10, -4 },
              { 61808, 10, -4 },
              { 79288, 10, -4 },
              { 52945, 10, -4 },
              { 43433, 10, -4 },
              { 3412, 10, -3 },
              { 34037, 10, -4 },
              { 67337, 10, -4 },
              { 76021, 10, -4 },
              { 79944, 10, -4 },
              { 59847, 10, -4 },
              { 55862, 10, -4 },
              { 74613, 10, -4 },
              { 66643, 10, -4 },
              { 8624, 10, -3 },
              { 94124, 10, -4 },
              { 72969, 10, -4 },
              { 7688, 10, -3 },
              { 47681, 10, -4 },
              { 397, 10, -2 },
              { 99195, 10, -4 },
              { 99195, 10, -4 },
              { 61832, 10, -4 },
              { 85488, 10, -4 },
              { 79288, 10, -4 },
              { 73088, 10, -4 },
              { 59145, 10, -4 },
              { 52993, 10, -4 },
              { 46745, 10, -4 },
              { 3946, 10, -3 },
              { 47443, 10, -4 },
              { 32075, 10, -4 },
              { 28004, 10, -4 },
              { 28686, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 21767, 10, -4 },
              { -21309, 10, -4 },
              { -785, 10, -4 },
              { -5785, 10, -4 },
              { -785, 10, -4 },
              { 9215, 10, -4 },
              { -5854, 10, -4 },
              { 9215, 10, -4 },
              { 14215, 10, -4 },
              { -3833, 10, -4 },
              { -162, 10, -2 },
              { -1627, 10, -3 },
              { -213, 10, -4 },
              { 12262, 10, -4 },
              { 4215, 10, -4 },
              { -21478, 10, -4 },
              { 19215, 10, -4 },
              { 4146, 10, -4 },
              { -21767, 10, -4 },
              { -5493, 10, -4 },
              { -16342, 10, -4 },
              { 2315, 10, -4 },
              { -8844, 10, -4 },
              { -6951, 10, -4 },
              { 15041, 10, -4 },
              { 8138, 10, -4 },
              { 18964, 10, -4 },
              { 18964, 10, -4 },
              { -9502, 10, -4 },
              { -6925, 10, -4 },
              { -22004, 10, -4 },
              { -15046, 10, -4 },
              { 4454, 10, -4 },
              { 4607, 10, -4 },
              { 67, 10, -4 },
              { 8362, 10, -4 },
              { -27678, 10, -4 },
              { 19215, 10, -4 },
              { 25415, 10, -4 },
              { 19215, 10, -4 },
              { 4098, 10, -4 },
              { 10346, 10, -4 },
              { 4194, 10, -4 },
              { -26527, 10, -4 },
              { -26496, 10, -4 },
              { 36, 10, -3 },
              { -6506, 10, -4 },
              { -13211, 10, -4 },
              { -18188, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy,
                wavy,
                wavy
              },
              aid1 {
                3,
                4,
                5,
                6,
                7,
                21
              },
              aid2 {
                8,
                11,
                10,
                17,
                18,
                2
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 508, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value binary '00000371E07830000000000000000000000000000001800000003060
80000000000060800000001A00000800000F14A080020200000002008802A05200000000002000
0000080100000800101200010000400004C00008000388C8F08F8000000000000000C000040000
200000000008000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dode
cahydrocyclopenta[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 "2021.05.07"
        },
        value sval "3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dode
cahydrocyclopenta[a]phenanthren-17-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dode
cahydrocyclopenta[a]phenanthren-17-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dode
cahydrocyclopenta[a]phenanthren-17-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dod
ecahydrocyclopenta[a]phenanthren-17-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dode
cahydrocyclopenta[a]phenanthren-17-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-1
7(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FMGSKLZLMKYGDP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 32, 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 "288.208930132"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H28O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "288.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 373, 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 "288.208930132"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}