PC-Compound ::= {
  id {
    id cid 70679352
  },
  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
    },
    element {
      s,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18
    },
    aid2 {
      5,
      11,
      6,
      9,
      11,
      7,
      8,
      23,
      11,
      12,
      12,
      7,
      19,
      20,
      21,
      22,
      10,
      24,
      25,
      10,
      26,
      27,
      13,
      14,
      15,
      16,
      28,
      17,
      29,
      18,
      30,
      18,
      31,
      32
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 23145, 10, -4 },
            { 31235, 10, -4 },
            { 26235, 10, -4 },
            { 39325, 10, -4 },
            { 26235, 10, -4 },
            { 22225, 10, -4 },
            { 2, 10, 0 },
            { 36235, 10, -4 },
            { 40245, 10, -4 },
            { 4247, 10, -3 },
            { 31235, 10, -4 },
            { 36235, 10, -4 },
            { 42113, 10, -4 },
            { 38045, 10, -4 },
            { 52058, 10, -4 },
            { 43923, 10, -4 },
            { 57936, 10, -4 },
            { 53868, 10, -4 },
            { 16025, 10, -4 },
            { 20846, 10, -4 },
            { 16134, 10, -4 },
            { 14414, 10, -4 },
            { 23545, 10, -4 },
            { 41821, 10, -4 },
            { 34855, 10, -4 },
            { 45092, 10, -4 },
            { 48514, 10, -4 },
            { 31879, 10, -4 },
            { 5458, 10, -3 },
            { 41402, 10, -4 },
            { 64102, 10, -4 },
            { 57513, 10, -4 }
          },
          y {
            { -4272, 10, -4 },
            { 11606, 10, -4 },
            { 33512, 10, -4 },
            { -4272, 10, -4 },
            { -13782, 10, -4 },
            { 15945, 10, -4 },
            { 25694, 10, -4 },
            { 33512, 10, -4 },
            { 15945, 10, -4 },
            { 25694, 10, -4 },
            { 1606, 10, -4 },
            { -13782, 10, -4 },
            { -21873, 10, -4 },
            { -31008, 10, -4 },
            { -20827, 10, -4 },
            { -39098, 10, -4 },
            { -28918, 10, -4 },
            { -38053, 10, -4 },
            { 15945, 10, -4 },
            { 99, 10, -2 },
            { 30541, 10, -4 },
            { 23004, 10, -4 },
            { 39098, 10, -4 },
            { 36202, 10, -4 },
            { 39557, 10, -4 },
            { 12079, 10, -4 },
            { 27074, 10, -4 },
            { -31656, 10, -4 },
            { -15163, 10, -4 },
            { -44762, 10, -4 },
            { -2827, 10, -3 },
            { -43069, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              4,
              4,
              5,
              13,
              13,
              14,
              15,
              16,
              17
            },
            aid2 {
              5,
              11,
              11,
              12,
              12,
              14,
              15,
              16,
              17,
              18,
              18
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.11.26"
      },
      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 { 291, 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 5
    },
    {
      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 2
    },
    {
      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 '00000371C0738000400000000000000000000000000160000000300000
00040000000001C000001C04104000000C00C11B04311087C81000A4022266640082D0092002A8
0988A02804988868A28099119420086890028888071080000E0000000000000000000000000000
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-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thia
diazole"
    },
    {
      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-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thia
diazole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thia
diazole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thia
diazole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "3-phenyl-5-(1,2,3,7-tetrahydro-1,4-diazepin-4-yl)-1,2,4-thia
diazole"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C13H14N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-
7-14-8-10-17/h1-6,9,14H,7-8,10H2"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "ZRYMVCQKGAFSDT-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 { 258093917, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C13H14N4S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 25834206, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1CN(C=CCN1)C2=NC(=NS2)C3=CC=CC=C3"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1CN(C=CCN1)C2=NC(=NS2)C3=CC=CC=C3"
    },
    {
      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 { 693, 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 { 258093917, 10, -6 }
    }
  },
  count {
    heavy-atom 18,
    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 1
  }
}