PC-Compound ::= {
  id {
    id cid 45039646
  },
  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 {
      cl,
      cl,
      s,
      o,
      o,
      o,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      3,
      4,
      5,
      5,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      16,
      16,
      17,
      18,
      18,
      20,
      21,
      21,
      22
    },
    aid2 {
      17,
      20,
      4,
      6,
      7,
      14,
      33,
      16,
      34,
      11,
      15,
      19,
      23,
      19,
      31,
      32,
      23,
      23,
      35,
      36,
      15,
      17,
      18,
      16,
      24,
      25,
      19,
      26,
      27,
      20,
      21,
      28,
      22,
      22,
      29,
      30
    },
    order {
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      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 {
            { 10539, 10, -3 },
            { 10539, 10, -3 },
            { 1403, 10, -3 },
            { 5369, 10, -4 },
            { 4001, 10, -3 },
            { 903, 10, -3 },
            { 1903, 10, -3 },
            { 9673, 10, -3 },
            { 79409, 10, -4 },
            { 70749, 10, -4 },
            { 9673, 10, -3 },
            { 8807, 10, -3 },
            { 8807, 10, -3 },
            { 2269, 10, -3 },
            { 8807, 10, -3 },
            { 3135, 10, -3 },
            { 9673, 10, -3 },
            { 79409, 10, -4 },
            { 79409, 10, -4 },
            { 9673, 10, -3 },
            { 79409, 10, -4 },
            { 8807, 10, -3 },
            { 8807, 10, -3 },
            { 26675, 10, -4 },
            { 18705, 10, -4 },
            { 27365, 10, -4 },
            { 35335, 10, -4 },
            { 7404, 10, -3 },
            { 7404, 10, -3 },
            { 8807, 10, -3 },
            { 6538, 10, -3 },
            { 70749, 10, -4 },
            { 0, 10, 0 },
            { 4538, 10, -3 },
            { 93439, 10, -4 },
            { 827, 10, -2 }
          },
          y {
            { 431, 10, -2 },
            { 631, 10, -2 },
            { 34105, 10, -4 },
            { 29105, 10, -4 },
            { 39105, 10, -4 },
            { 42766, 10, -4 },
            { 25445, 10, -4 },
            { 281, 10, -2 },
            { 181, 10, -2 },
            { 331, 10, -2 },
            { 181, 10, -2 },
            { 31, 10, -2 },
            { 431, 10, -2 },
            { 39105, 10, -4 },
            { 331, 10, -2 },
            { 34105, 10, -4 },
            { 481, 10, -2 },
            { 481, 10, -2 },
            { 281, 10, -2 },
            { 581, 10, -2 },
            { 581, 10, -2 },
            { 631, 10, -2 },
            { 131, 10, -2 },
            { 43855, 10, -4 },
            { 43855, 10, -4 },
            { 29356, 10, -4 },
            { 29356, 10, -4 },
            { 45, 10, -1 },
            { 612, 10, -2 },
            { 693, 10, -2 },
            { 3, 10, 0 },
            { 393, 10, -2 },
            { 32205, 10, -4 },
            { 36005, 10, -4 },
            { 0, 10, 0 },
            { 0, 10, 0 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              8,
              9,
              9,
              11,
              13,
              13,
              15,
              17,
              18,
              20,
              21
            },
            aid2 {
              11,
              15,
              19,
              23,
              23,
              17,
              18,
              19,
              20,
              21,
              22,
              22
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 359, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 9
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 3
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371C073B8004600000000000000000000000000000000003C4000
00000000000001C000001E06180800000C0AA5DE22B1B096481282A20326626470D2842F2115A0
1D9A602056988878A2C19B1194A00070880248C8271080800E0000002000010004000000400002
0008000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-hydroxye
thanesulfonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-hydroxye
thanesulfonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;2-hydroxye
thanesulfonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "6-[2,3-bis(chloranyl)phenyl]-1,2,4-triazine-3,5-diamine;2-ox
idanylethanesulfonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]amine;2-h
ydroxyethanesulfonic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C9H7Cl2N5.C2H6O4S/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(
13)16-15-7;3-1-2-7(4,5)6/h1-3H,(H4,12,13,14,16);3H,1-2H2,(H,4,5,6)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "CJIDZLNMKONKAD-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 38100653, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C11H13Cl2N5O4S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 38222302, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N.C(CS(=O)(=O)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N.C(CS(=O)(=O)O)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 174, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 38100653, 10, -5 }
    }
  },
  count {
    heavy-atom 23,
    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 2,
    tautomers 9
  }
}