PC-Compound ::= {
  id {
    id cid 5284570
  },
  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
    },
    element {
      o,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      15,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      21
    },
    aid2 {
      8,
      17,
      16,
      20,
      40,
      7,
      13,
      18,
      6,
      8,
      9,
      10,
      7,
      11,
      22,
      12,
      23,
      16,
      24,
      13,
      25,
      26,
      14,
      17,
      15,
      27,
      28,
      14,
      29,
      30,
      31,
      32,
      19,
      16,
      33,
      34,
      20,
      35,
      36,
      37,
      21,
      38,
      21,
      39
    },
    order {
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 6,
      top 8,
      bottom 9,
      below 10,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 5,
      top 11,
      bottom 7,
      below 22,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 4,
      top 6,
      bottom 12,
      below 23,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 1,
      top 16,
      bottom 5,
      below 24,
      parity counterclockwise,
      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
      },
      conformers {
        {
          x {
            { 22314, 10, -4 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 61607, 10, -4 },
            { 36897, 10, -4 },
            { 45133, 10, -4 },
            { 5337, 10, -3 },
            { 2866, 10, -3 },
            { 42392, 10, -4 },
            { 36897, 10, -4 },
            { 45133, 10, -4 },
            { 5337, 10, -3 },
            { 55918, 10, -4 },
            { 45133, 10, -4 },
            { 36897, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 68418, 10, -4 },
            { 45133, 10, -4 },
            { 2866, 10, -3 },
            { 36897, 10, -4 },
            { 50597, 10, -4 },
            { 56284, 10, -4 },
            { 20496, 10, -4 },
            { 4376, 10, -3 },
            { 36795, 10, -4 },
            { 47254, 10, -4 },
            { 51239, 10, -4 },
            { 59476, 10, -4 },
            { 5549, 10, -3 },
            { 6184, 10, -3 },
            { 54989, 10, -4 },
            { 32912, 10, -4 },
            { 40882, 10, -4 },
            { 63879, 10, -4 },
            { 72641, 10, -4 },
            { 72957, 10, -4 },
            { 50503, 10, -4 },
            { 36897, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { -2572, 10, -4 },
            { -27122, 10, -4 },
            { 20922, 10, -4 },
            { -12611, 10, -4 },
            { -7855, 10, -4 },
            { -12611, 10, -4 },
            { -7855, 10, -4 },
            { -12611, 10, -4 },
            { -881, 10, -4 },
            { 1655, 10, -4 },
            { -22122, 10, -4 },
            { 1655, 10, -4 },
            { -881, 10, -4 },
            { 6411, 10, -4 },
            { -26877, 10, -4 },
            { -22122, 10, -4 },
            { 6411, 10, -4 },
            { -19932, 10, -4 },
            { 15922, 10, -4 },
            { 15922, 10, -4 },
            { 20677, 10, -4 },
            { -19122, 10, -4 },
            { -1584, 10, -3 },
            { -14975, 10, -4 },
            { 5166, 10, -4 },
            { 1787, 10, -4 },
            { -27948, 10, -4 },
            { -21045, 10, -4 },
            { 579, 10, -4 },
            { 7481, 10, -4 },
            { 957, 10, -4 },
            { 5249, 10, -4 },
            { -31626, 10, -4 },
            { -31626, 10, -4 },
            { -24155, 10, -4 },
            { -24471, 10, -4 },
            { -15709, 10, -4 },
            { 19022, 10, -4 },
            { 26877, 10, -4 },
            { 27122, 10, -4 }
          },
          style {
            annotation {
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-up,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              6,
              7,
              8,
              10,
              10,
              14,
              17,
              19,
              20
            },
            aid2 {
              9,
              22,
              23,
              24,
              14,
              17,
              19,
              20,
              21,
              21
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value fval { 494, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value ival 0
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value binary '00000371E07A30000000000000000000000000000001200000003C60C1
000000160048F10000001E00000800000F3CE198063206830006008802A0520002020800202000
0888014E88880D263286B11F867823A4C0118BB807B8FDF7DFA000010000184000D00006800034
8000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octa
hydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octa
hydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octa
hydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "(4R,4aR,7aR,12bS)-3-methyl-9-oxidanyl-1,2,4,4a,5,6,7a,13-oct
ahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octa
hydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2011.12.21"
      },
      value sval "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(
19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0
/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2011.12.21"
      },
      value sval "WVLOADHCBXTIJK-YNHQPCIGSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.12.21"
      },
      value fval { 18, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value fval { 285136493, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value sval "C17H19NO3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value fval { 28533766, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value fval { 498, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value fval { 285136493, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}