PC-Compound ::= {
  id {
    id cid 2798324
  },
  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 {
      br,
      s,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19
    },
    aid2 {
      37,
      12,
      13,
      7,
      10,
      11,
      10,
      12,
      30,
      11,
      12,
      20,
      8,
      9,
      21,
      9,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      14,
      31,
      32,
      15,
      16,
      17,
      33,
      18,
      34,
      19,
      20,
      19,
      35,
      36
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      triple,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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 {
            { 69407, 10, -4 },
            { 14766, 10, -4 },
            { 14766, 10, -4 },
            { 6106, 10, -4 },
            { 23426, 10, -4 },
            { 49407, 10, -4 },
            { 14766, 10, -4 },
            { 9766, 10, -4 },
            { 19766, 10, -4 },
            { 6106, 10, -4 },
            { 23426, 10, -4 },
            { 14766, 10, -4 },
            { 23426, 10, -4 },
            { 23426, 10, -4 },
            { 32087, 10, -4 },
            { 14766, 10, -4 },
            { 32087, 10, -4 },
            { 14766, 10, -4 },
            { 23426, 10, -4 },
            { 40747, 10, -4 },
            { 20755, 10, -4 },
            { 394, 10, -3 },
            { 8689, 10, -4 },
            { 20843, 10, -4 },
            { 25592, 10, -4 },
            { 0, 10, 0 },
            { 3985, 10, -4 },
            { 25547, 10, -4 },
            { 29532, 10, -4 },
            { 736, 10, -4 },
            { 25547, 10, -4 },
            { 29532, 10, -4 },
            { 37456, 10, -4 },
            { 9397, 10, -4 },
            { 9397, 10, -4 },
            { 23426, 10, -4 },
            { 79407, 10, -4 }
          },
          y {
            { 45483, 10, -4 },
            { 54766, 10, -4 },
            { 24766, 10, -4 },
            { 39766, 10, -4 },
            { 39766, 10, -4 },
            { 94766, 10, -4 },
            { 14766, 10, -4 },
            { 6106, 10, -4 },
            { 6106, 10, -4 },
            { 29766, 10, -4 },
            { 29766, 10, -4 },
            { 44766, 10, -4 },
            { 59766, 10, -4 },
            { 69766, 10, -4 },
            { 74766, 10, -4 },
            { 74766, 10, -4 },
            { 84766, 10, -4 },
            { 84766, 10, -4 },
            { 89766, 10, -4 },
            { 89766, 10, -4 },
            { 16371, 10, -4 },
            { 8226, 10, -4 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 8226, 10, -4 },
            { 30843, 10, -4 },
            { 2394, 10, -3 },
            { 2394, 10, -3 },
            { 30843, 10, -4 },
            { 42866, 10, -4 },
            { 5394, 10, -3 },
            { 60843, 10, -4 },
            { 71666, 10, -4 },
            { 71666, 10, -4 },
            { 87866, 10, -4 },
            { 95966, 10, -4 },
            { 45483, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              14,
              14,
              15,
              16,
              17,
              18
            },
            aid2 {
              15,
              16,
              17,
              18,
              19,
              19
            }
          }
        }
      }
    }
  },
  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 "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 396, 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 4
    },
    {
      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 1
    },
    {
      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 4
    },
    {
      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 '00000371E0738000401000000000000000001800000000000000304000
000000000000010000001C04100000000C28C55804B10083C00008B00620422400221001600010
09888008008888A022A0111084200028800208880F0080400E0000020000000000000004000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "3-[(3-cyclopropyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanyl
methyl]benzonitrile;hydrobromide"
    },
    {
      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 "3-[[(3-cyclopropyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)thio]me
thyl]benzonitrile;hydrobromide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "3-[(3-cyclopropyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanyl
methyl]benzonitrile;hydrobromide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "3-[(3-cyclopropyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanyl
methyl]benzenecarbonitrile;hydrobromide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "3-[[(3-cyclopropyl-2,4-dihydro-1H-s-triazin-6-yl)thio]methyl
]benzonitrile;hydrobromide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C14H16N4S.BrH/c15-7-11-2-1-3-12(6-11)8-19-14-16-9-1
8(10-17-14)13-4-5-13;/h1-3,6,13H,4-5,8-10H2,(H,16,17);1H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "DCKHCUPNIMANAM-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 { 35203573, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C14H17BrN4S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 35328058, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1CC1N2CNC(=NC2)SCC3=CC=CC(=C3)C#N.Br"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1CC1N2CNC(=NC2)SCC3=CC=CC(=C3)C#N.Br"
    },
    {
      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 { 767, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 35203573, 10, -5 }
    }
  },
  count {
    heavy-atom 20,
    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 1
  }
}