PC-Compound ::= {
  id {
    id cid 13743
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      n,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      15,
      15,
      16,
      16,
      16,
      18,
      18,
      18
    },
    aid2 {
      15,
      19,
      13,
      14,
      17,
      19,
      13,
      17,
      30,
      14,
      17,
      31,
      19,
      35,
      36,
      10,
      11,
      13,
      14,
      12,
      20,
      21,
      15,
      22,
      23,
      16,
      24,
      25,
      26,
      27,
      18,
      28,
      29,
      32,
      33,
      34
    },
    order {
      single,
      single,
      double,
      double,
      double,
      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
    }
  },
  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
      },
      conformers {
        {
          x {
            { 55, 10, -1 },
            { 6732, 10, -3 },
            { 3268, 10, -3 },
            { 5, 10, 0 },
            { 4, 10, 0 },
            { 5866, 10, -3 },
            { 4134, 10, -3 },
            { 55, 10, -1 },
            { 5, 10, 0 },
            { 45, 10, -1 },
            { 55, 10, -1 },
            { 35, 10, -1 },
            { 5866, 10, -3 },
            { 4134, 10, -3 },
            { 5, 10, 0 },
            { 3, 10, 0 },
            { 5, 10, 0 },
            { 2, 10, 0 },
            { 5, 10, 0 },
            { 50826, 10, -4 },
            { 43923, 10, -4 },
            { 5975, 10, -3 },
            { 5975, 10, -3 },
            { 29174, 10, -4 },
            { 36077, 10, -4 },
            { 4525, 10, -3 },
            { 4525, 10, -3 },
            { 35826, 10, -4 },
            { 28923, 10, -4 },
            { 6403, 10, -3 },
            { 3597, 10, -3 },
            { 2, 10, 0 },
            { 138, 10, -2 },
            { 2, 10, 0 },
            { 519, 10, -2 },
            { 612, 10, -2 }
          },
          y {
            { 16645, 10, -4 },
            { -9335, 10, -4 },
            { -9335, 10, -4 },
            { -39335, 10, -4 },
            { 25306, 10, -4 },
            { -24335, 10, -4 },
            { -24335, 10, -4 },
            { 33966, 10, -4 },
            { -9335, 10, -4 },
            { -675, 10, -4 },
            { -675, 10, -4 },
            { -675, 10, -4 },
            { -14335, 10, -4 },
            { -14335, 10, -4 },
            { 7985, 10, -4 },
            { 7985, 10, -4 },
            { -29335, 10, -4 },
            { 7985, 10, -4 },
            { 25306, 10, -4 },
            { 1445, 10, -4 },
            { 5431, 10, -4 },
            { -466, 10, -3 },
            { 331, 10, -3 },
            { -2796, 10, -4 },
            { -6781, 10, -4 },
            { 1197, 10, -3 },
            { 4, 10, -1 },
            { 10106, 10, -4 },
            { 14091, 10, -4 },
            { -27435, 10, -4 },
            { -27435, 10, -4 },
            { 14185, 10, -4 },
            { 7985, 10, -4 },
            { 1785, 10, -4 },
            { 39335, 10, -4 },
            { 33966, 10, -4 }
          }
        }
      }
    }
  },
  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 "2011.09.13"
      },
      value fval { 387, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 7
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371E07338000000000000000000000000000000000000002C0000
000000000000000000001E00100000000E00A18002030802C00400080001101800000000000000
00000100000180001A08C0000C00000C0522000001BAC8200F0000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(5-butyl-2,4,6-trioxo-hexahydropyrimidin-5-yl)ethyl
 carbamate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "carbamic acid
 2-(5-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(5-butyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethyl carbamate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-[5-butyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl
 carbamate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "carbamic acid
 2-(5-butyl-2,4,6-triketo-hexahydropyrimidin-5-yl)ethyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18
)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "ZWGPHQZXAPWKOV-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 5, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 271116821, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C11H17N3O5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 27126978, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCCCC1(C(=O)NC(=O)NC1=O)CCOC(=O)N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCCCC1(C(=O)NC(=O)NC1=O)CCOC(=O)N"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 128, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 271116821, 10, -6 }
    }
  },
  count {
    heavy-atom 19,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 10
  }
}