PC-Compound ::= {
  id {
    id cid 5910
  },
  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
    },
    element {
      o,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      11,
      12,
      12,
      12,
      13,
      14,
      15,
      15,
      15
    },
    aid2 {
      8,
      10,
      10,
      11,
      14,
      15,
      13,
      14,
      6,
      7,
      8,
      16,
      9,
      10,
      17,
      11,
      18,
      19,
      20,
      21,
      12,
      22,
      23,
      13,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31
    },
    order {
      single,
      single,
      double,
      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
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 6,
      top 7,
      bottom 8,
      below 16,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 5,
      top 10,
      bottom 9,
      below 17,
      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
      },
      conformers {
        {
          x {
            { 50032, 10, -4 },
            { 34154, 10, -4 },
            { 54738, 10, -4 },
            { 69519, 10, -4 },
            { 45032, 10, -4 },
            { 36942, 10, -4 },
            { 45032, 10, -4 },
            { 53122, 10, -4 },
            { 27431, 10, -4 },
            { 40032, 10, -4 },
            { 53692, 10, -4 },
            { 2, 10, 0 },
            { 62828, 10, -4 },
            { 64519, 10, -4 },
            { 47306, 10, -4 },
            { 39508, 10, -4 },
            { 32558, 10, -4 },
            { 42912, 10, -4 },
            { 38926, 10, -4 },
            { 58786, 10, -4 },
            { 56222, 10, -4 },
            { 30342, 10, -4 },
            { 22546, 10, -4 },
            { 15851, 10, -4 },
            { 15392, 10, -4 },
            { 24149, 10, -4 },
            { 64117, 10, -4 },
            { 67041, 10, -4 },
            { 51455, 10, -4 },
            { 42699, 10, -4 },
            { 43158, 10, -4 }
          },
          y {
            { -19467, 10, -4 },
            { -27558, 10, -4 },
            { 20866, 10, -4 },
            { 14285, 10, -4 },
            { -4079, 10, -4 },
            { -9957, 10, -4 },
            { 5921, 10, -4 },
            { -9957, 10, -4 },
            { -6867, 10, -4 },
            { -19467, 10, -4 },
            { 10921, 10, -4 },
            { -13558, 10, -4 },
            { 6854, 10, -4 },
            { 22945, 10, -4 },
            { 27558, 10, -4 },
            { -1264, 10, -4 },
            { -14341, 10, -4 },
            { 11747, 10, -4 },
            { 4844, 10, -4 },
            { -12479, 10, -4 },
            { -4587, 10, -4 },
            { -1392, 10, -4 },
            { -305, 10, -3 },
            { -895, 10, -3 },
            { -17707, 10, -4 },
            { -18166, 10, -4 },
            { 789, 10, -4 },
            { 28609, 10, -4 },
            { 32165, 10, -4 },
            { 31706, 10, -4 },
            { 2295, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up,
              wedge-up,
              aromatic
            },
            aid1 {
              3,
              3,
              4,
              4,
              5,
              6,
              11
            },
            aid2 {
              11,
              14,
              13,
              14,
              7,
              9,
              13
            }
          }
        }
      }
    }
  },
  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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 245, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 0
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 3
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371E0733000000000000000000000000000000162400000000000
000000000000018000001E00000000000D08E196062F98170C1400A80114F76C0000802D3112A0
0150013870088068124099009600000C8002404021BAD9031E8000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrof
uran-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(3S,4R)-3-ethyl-4-[(3-methyl-4-imidazolyl)methyl]-2-oxolanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrof
uran-2-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)
2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "QCHFTSOMWOSFHM-WPRPVWTQSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 11, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 208121178, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C11H16N2O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 20825694, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CCC1C(COC1=O)CC2=CN=CN2C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 441, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 208121178, 10, -6 }
    }
  },
  count {
    heavy-atom 15,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}