PC-Compounds ::= {
  {
    id {
      id cid 1107
    },
    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,
        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,
        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,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18
      },
      aid2 {
        18,
        46,
        3,
        4,
        9,
        19,
        5,
        8,
        20,
        6,
        12,
        21,
        7,
        14,
        22,
        10,
        13,
        23,
        11,
        16,
        24,
        10,
        25,
        26,
        11,
        27,
        28,
        29,
        30,
        31,
        32,
        15,
        33,
        34,
        15,
        35,
        36,
        17,
        37,
        38,
        39,
        40,
        18,
        41,
        42,
        18,
        43,
        44,
        45
      },
      order {
        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,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 4,
        bottom 9,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 2,
        top 5,
        bottom 8,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 2,
        top 6,
        bottom 12,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 7,
        bottom 14,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 10,
        bottom 13,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 11,
        bottom 16,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 1,
        top 16,
        bottom 17,
        below 45,
        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 {
              { 25357, 10, -4 },
              { 70628, 10, -4 },
              { 61968, 10, -4 },
              { 79288, 10, -4 },
              { 52868, 10, -4 },
              { 79288, 10, -4 },
              { 52787, 10, -4 },
              { 61968, 10, -4 },
              { 70789, 10, -4 },
              { 70628, 10, -4 },
              { 61808, 10, -4 },
              { 8875, 10, -3 },
              { 8875, 10, -3 },
              { 43599, 10, -4 },
              { 94586, 10, -4 },
              { 43433, 10, -4 },
              { 3412, 10, -3 },
              { 34037, 10, -4 },
              { 76021, 10, -4 },
              { 67337, 10, -4 },
              { 79944, 10, -4 },
              { 52987, 10, -4 },
              { 79944, 10, -4 },
              { 52811, 10, -4 },
              { 59847, 10, -4 },
              { 55862, 10, -4 },
              { 72969, 10, -4 },
              { 7688, 10, -3 },
              { 74613, 10, -4 },
              { 66643, 10, -4 },
              { 57835, 10, -4 },
              { 65818, 10, -4 },
              { 8624, 10, -3 },
              { 94124, 10, -4 },
              { 94124, 10, -4 },
              { 8624, 10, -3 },
              { 47681, 10, -4 },
              { 397, 10, -2 },
              { 99195, 10, -4 },
              { 99195, 10, -4 },
              { 3946, 10, -3 },
              { 47443, 10, -4 },
              { 32075, 10, -4 },
              { 28004, 10, -4 },
              { 34025, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -17532, 10, -4 },
              { -2009, 10, -4 },
              { 2991, 10, -4 },
              { 2991, 10, -4 },
              { -2078, 10, -4 },
              { 12991, 10, -4 },
              { -12494, 10, -4 },
              { 12991, 10, -4 },
              { -12424, 10, -4 },
              { 17991, 10, -4 },
              { -17702, 10, -4 },
              { -56, 10, -4 },
              { 16038, 10, -4 },
              { 3563, 10, -4 },
              { 7991, 10, -4 },
              { -17991, 10, -4 },
              { -1716, 10, -4 },
              { -12566, 10, -4 },
              { -5068, 10, -4 },
              { 6091, 10, -4 },
              { -3174, 10, -4 },
              { 4121, 10, -4 },
              { 19156, 10, -4 },
              { -18694, 10, -4 },
              { 18817, 10, -4 },
              { 11914, 10, -4 },
              { -18228, 10, -4 },
              { -11269, 10, -4 },
              { 2274, 10, -3 },
              { 2274, 10, -3 },
              { -22462, 10, -4 },
              { -22431, 10, -4 },
              { -5726, 10, -4 },
              { -3149, 10, -4 },
              { 1913, 10, -3 },
              { 21707, 10, -4 },
              { 823, 10, -3 },
              { 8384, 10, -4 },
              { 3844, 10, -4 },
              { 12138, 10, -4 },
              { -22751, 10, -4 },
              { -2272, 10, -3 },
              { 4137, 10, -4 },
              { -273, 10, -3 },
              { -18766, 10, -4 },
              { -14412, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy,
                wavy,
                wavy,
                wavy
              },
              aid1 {
                2,
                3,
                4,
                5,
                6,
                7,
                18
              },
              aid2 {
                9,
                8,
                12,
                14,
                13,
                11,
                1
              }
            }
          }
        }
      }
    },
    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 { 313, 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 1
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 '00000371E07820000000000000000000000000000001800000003060
C0000000000060C00000001A00000800000D14A080020000000002000000000000000000000000
0000000000000000100200000000400004000000000180C0F00E8000000000000000C000060000
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 "2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-c
yclopenta[a]phenanthren-3-ol"
      },
      {
        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 "2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-c
yclopenta[a]phenanthren-3-ol"
      },
      {
        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 "2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1<I>
H</I>-cyclopenta[a]phenanthren-3-ol"
      },
      {
        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 "2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-c
yclopenta[a]phenanthren-3-ol"
      },
      {
        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 "2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-c
yclopenta[a]phenanthren-3-ol"
      },
      {
        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 "2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-c
yclopenta[a]phenanthren-3-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11
(14)4-7-17(15)16/h11-18H,1-10H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FPXSXMFOYWRHDX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 51, 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 "248.214015512"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H28O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "248.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC2CCC3C4CCC(CC4CCC3C2C1)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC2CCC3C4CCC(CC4CCC3C2C1)O"
      },
      {
        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 { 202, 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 "248.214015512"
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 7,
      atom-chiral-def 0,
      atom-chiral-undef 7,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}