PC-Compound ::= {
  id {
    id cid 4144727
  },
  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
    },
    element {
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      n,
      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 2,
        value -1
      },
      {
        aid 5,
        value 1
      },
      {
        aid 9,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      16,
      17,
      19,
      19,
      20,
      20,
      21,
      21,
      22
    },
    aid2 {
      16,
      9,
      9,
      10,
      16,
      27,
      11,
      18,
      28,
      9,
      18,
      31,
      17,
      22,
      18,
      34,
      35,
      12,
      13,
      14,
      15,
      14,
      23,
      15,
      24,
      25,
      26,
      17,
      19,
      20,
      29,
      21,
      30,
      22,
      32,
      33
    },
    order {
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 4269, 10, -3 },
            { 31951, 10, -4 },
            { 14631, 10, -4 },
            { 14631, 10, -4 },
            { 40611, 10, -4 },
            { 2866, 10, -3 },
            { 4269, 10, -3 },
            { 6001, 10, -3 },
            { 54641, 10, -4 }
          },
          y {
            { -175, 10, -2 },
            { 525, 10, -2 },
            { 375, 10, -2 },
            { -175, 10, -2 },
            { 225, 10, -2 },
            { 375, 10, -2 },
            { -375, 10, -2 },
            { 225, 10, -2 },
            { 425, 10, -2 },
            { -75, 10, -2 },
            { 125, 10, -2 },
            { -25, 10, -2 },
            { -25, 10, -2 },
            { 75, 10, -2 },
            { 75, 10, -2 },
            { -225, 10, -2 },
            { -325, 10, -2 },
            { 275, 10, -2 },
            { -375, 10, -2 },
            { -475, 10, -2 },
            { -525, 10, -2 },
            { -475, 10, -2 },
            { -56, 10, -2 },
            { -56, 10, -2 },
            { 106, 10, -2 },
            { 106, 10, -2 },
            { -206, 10, -2 },
            { 256, 10, -2 },
            { -344, 10, -2 },
            { -506, 10, -2 },
            { 406, 10, -2 },
            { -587, 10, -2 },
            { -506, 10, -2 },
            { 256, 10, -2 },
            { 163, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              10,
              10,
              11,
              11,
              12,
              13,
              17,
              19,
              20,
              21
            },
            aid2 {
              17,
              22,
              12,
              13,
              14,
              15,
              14,
              15,
              19,
              20,
              21,
              22
            }
          }
        }
      }
    }
  },
  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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 428, 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 4
    },
    {
      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 4
    },
    {
      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 4
    },
    {
      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 '00000371C073B0000000000000000000000000000000000000003C4000
00000000000001C000001E001C0000000808C196043DC092EA5000A90135777500828021B70220
0CD821B864D80860F2C095B1942108709400C8C987180800000000800000000000000100000000
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 "[amino(nitramido)methylene]-[4-(pyridine-2-carbonylamino)phe
nyl]ammonium"
    },
    {
      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 "[amino(nitramido)methylidene]-[4-[[oxo(2-pyridinyl)methyl]am
ino]phenyl]ammonium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[amino(nitramido)methylidene]-[4-(pyridine-2-carbonylamino)p
henyl]azanium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[azanyl(nitramido)methylidene]-[4-(pyridin-2-ylcarbonylamino
)phenyl]azanium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[amino(nitramido)methylene]-(4-picolinamidophenyl)ammonium"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C13H12N6O3/c14-13(18-19(21)22)17-10-6-4-9(5-7-10)16
-12(20)11-3-1-2-8-15-11/h1-8H,(H,16,20)(H3,14,17,18)/p+1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "QRUCWKYUVADYMU-UHFFFAOYSA-O"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 11, 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 { 301104913, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C13H13N6O3+"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 30128072, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC=NC(=C1)C(=O)NC2=CC=C(C=C2)[NH+]=C(N)N[N+](=O)[O-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC=NC(=C1)C(=O)NC2=CC=C(C=C2)[NH+]=C(N)N[N+](=O)[O-]"
    },
    {
      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 { 14, 10, 1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 301104913, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    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 6
  }
}