PC-Compound ::= {
  id {
    id cid 4514243
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      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
    },
    charge {
      {
        aid 7,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      15,
      16,
      17,
      18,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      24
    },
    aid2 {
      13,
      14,
      19,
      21,
      20,
      22,
      19,
      20,
      11,
      14,
      16,
      12,
      13,
      18,
      15,
      16,
      26,
      17,
      18,
      13,
      15,
      14,
      17,
      19,
      25,
      20,
      27,
      23,
      28,
      29,
      24,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      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,
        37
      },
      conformers {
        {
          x {
            { 51637, 10, -4 },
            { 86278, 10, -4 },
            { 36464, 10, -4 },
            { 101451, 10, -4 },
            { 40035, 10, -4 },
            { 9788, 10, -3 },
            { 68957, 10, -4 },
            { 68957, 10, -4 },
            { 56978, 10, -4 },
            { 80937, 10, -4 },
            { 60297, 10, -4 },
            { 77618, 10, -4 },
            { 60297, 10, -4 },
            { 77618, 10, -4 },
            { 52927, 10, -4 },
            { 66865, 10, -4 },
            { 84988, 10, -4 },
            { 71049, 10, -4 },
            { 43142, 10, -4 },
            { 94773, 10, -4 },
            { 26678, 10, -4 },
            { 111236, 10, -4 },
            { 2, 10, 0 },
            { 117915, 10, -4 },
            { 71006, 10, -4 },
            { 53878, 10, -4 },
            { 66909, 10, -4 },
            { 28991, 10, -4 },
            { 21415, 10, -4 },
            { 108924, 10, -4 },
            { 1165, 10, -2 },
            { 15385, 10, -4 },
            { 15859, 10, -4 },
            { 24615, 10, -4 },
            { 122529, 10, -4 },
            { 122055, 10, -4 },
            { 1133, 10, -2 }
          },
          y {
            { 11843, 10, -4 },
            { -8157, 10, -4 },
            { -15209, 10, -4 },
            { 18894, 10, -4 },
            { 1739, 10, -4 },
            { 1946, 10, -4 },
            { -8157, 10, -4 },
            { 11843, 10, -4 },
            { -18906, 10, -4 },
            { 22592, 10, -4 },
            { -3157, 10, -4 },
            { 6843, 10, -4 },
            { 6843, 10, -4 },
            { -3157, 10, -4 },
            { -9828, 10, -4 },
            { -17875, 10, -4 },
            { 13514, 10, -4 },
            { 21561, 10, -4 },
            { -7766, 10, -4 },
            { 11451, 10, -4 },
            { -13147, 10, -4 },
            { 16832, 10, -4 },
            { -2059, 10, -3 },
            { 24275, 10, -4 },
            { -2249, 10, -3 },
            { -24275, 10, -4 },
            { 26176, 10, -4 },
            { -7394, 10, -4 },
            { -987, 10, -3 },
            { 1108, 10, -3 },
            { 13556, 10, -4 },
            { -16449, 10, -4 },
            { -25204, 10, -4 },
            { -2473, 10, -3 },
            { 20135, 10, -4 },
            { 2889, 10, -3 },
            { 28416, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              8,
              8,
              9,
              9,
              10,
              10,
              11,
              12
            },
            aid2 {
              11,
              16,
              12,
              18,
              15,
              16,
              17,
              18,
              15,
              17
            }
          }
        }
      }
    }
  },
  charge 1,
  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 { 582, 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 7
    },
    {
      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 1
    },
    {
      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 6
    },
    {
      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 '00000371C073B800000000000000000000000000000162C000002C0000
00000000005801E000001E00100000000808A19606079817CD9400A80105F17C0480802D9710A0
015981A85C40824E1840E8281711884E0702D02160270000000000000000000000000000000000
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 "diethyl 5,10-dioxo-7H-diimidazo[1,4-d:1',4
'-e]pyrazin-9-ium-1,6-dicarboxylate"
    },
    {
      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 "5,10-dioxo-7H-diimidazo[1,4-d:1',4
'-e]pyrazin-9-ium-1,6-dicarboxylic acid diethyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "diethyl 5,10-dioxo-7H-diimidazo[1,4-d:1',4
'-e]pyrazin-9-ium-1,6-dicarboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "diethyl 5,10-bis(oxidanylidene)-7H-diimidazo[1,4-d:1',4
'-e]pyrazin-9-ium-1,6-dicarboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "5,10-diketo-7H-diimidazo[1,4-d:1',4
'-e]pyrazin-9-ium-1,6-dicarboxylic acid diethyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C14H12N4O6/c1-3-23-13(21)7-9-11(19)18-6-16-8(14(22)
24-4-2)10(18)12(20)17(9)5-15-7/h5-6H,3-4H2,1-2H3/p+1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "BMKLBUJIZXIKMY-UHFFFAOYSA-O"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 12, 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 { 333083509, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C14H13N4O6+"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 33327622, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CCOC(=O)C1=C2C(=O)N3C=NC(=C3C(=O)[N+]2=CN1)C(=O)OCC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CCOC(=O)C1=C2C(=O)N3C=NC(=C3C(=O)[N+]2=CN1)C(=O)OCC"
    },
    {
      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 { 124, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 333083509, 10, -6 }
    }
  },
  count {
    heavy-atom 24,
    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 5
  }
}