PC-Compound ::= {
  id {
    id cid 2756
  },
  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
    },
    element {
      s,
      n,
      n,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      13,
      14,
      16,
      16,
      16
    },
    aid2 {
      9,
      10,
      12,
      14,
      24,
      11,
      15,
      25,
      8,
      14,
      15,
      17,
      30,
      15,
      16,
      17,
      9,
      12,
      18,
      19,
      11,
      20,
      21,
      22,
      23,
      13,
      26,
      27,
      28,
      29,
      31,
      32,
      33
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      triple,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 34901, 10, -4 },
            { 2809, 10, -3 },
            { 42589, 10, -4 },
            { 2309, 10, -3 },
            { 44399, 10, -4 },
            { 28576, 10, -4 },
            { 36265, 10, -4 },
            { 3309, 10, -3 },
            { 38968, 10, -4 },
            { 40778, 10, -4 },
            { 36711, 10, -4 },
            { 3618, 10, -3 },
            { 45691, 10, -4 },
            { 2, 10, 0 },
            { 38522, 10, -4 },
            { 24509, 10, -4 },
            { 40332, 10, -4 },
            { 43275, 10, -4 },
            { 44108, 10, -4 },
            { 45085, 10, -4 },
            { 45918, 10, -4 },
            { 32404, 10, -4 },
            { 31571, 10, -4 },
            { 2809, 10, -3 },
            { 48755, 10, -4 },
            { 43775, 10, -4 },
            { 51588, 10, -4 },
            { 47607, 10, -4 },
            { 14103, 10, -4 },
            { 50566, 10, -4 },
            { 30173, 10, -4 },
            { 21987, 10, -4 },
            { 18845, 10, -4 }
          },
          y {
            { -10999, 10, -4 },
            { -43613, 10, -4 },
            { 14317, 10, -4 },
            { -28225, 10, -4 },
            { 31542, 10, -4 },
            { 24497, 10, -4 },
            { 49813, 10, -4 },
            { -28225, 10, -4 },
            { -20135, 10, -4 },
            { -2909, 10, -4 },
            { 6226, 10, -4 },
            { -37735, 10, -4 },
            { -40826, 10, -4 },
            { -37735, 10, -4 },
            { 23452, 10, -4 },
            { 33633, 10, -4 },
            { 40678, 10, -4 },
            { -24594, 10, -4 },
            { -16668, 10, -4 },
            { -7369, 10, -4 },
            { 558, 10, -4 },
            { 10686, 10, -4 },
            { 2759, 10, -4 },
            { -49813, 10, -4 },
            { 13669, 10, -4 },
            { -46722, 10, -4 },
            { -42741, 10, -4 },
            { -34929, 10, -4 },
            { -39651, 10, -4 },
            { 30894, 10, -4 },
            { 36155, 10, -4 },
            { 39297, 10, -4 },
            { 31111, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              4,
              4,
              8
            },
            aid2 {
              12,
              14,
              8,
              14,
              12
            }
          }
        }
      }
    }
  },
  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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 296, 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 4
    },
    {
      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 3
    },
    {
      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 7
    },
    {
      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 '00000371E0738000400000000000000000000000000160000000000000
000000000000018000001C04100000000808C55604879016C99008B0010461640000802D9110B0
015980385000804800600800140000081002600020000000000000000000000000000000000000
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 "1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulf
anyl]ethyl]guanidine"
    },
    {
      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 "1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylthio
]ethyl]guanidine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulf
anyl]ethyl]guanidine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulf
anyl]ethyl]guanidine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylthio
]ethyl]guanidine"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6
-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "AQIXAKUUQRKLND-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 4, 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 { 252115716, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C10H16N6S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 25233924, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=C(N=CN1)CSCCNC(=NC)NC#N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=C(N=CN1)CSCCNC(=NC)NC#N"
    },
    {
      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 { 114, 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 { 252115716, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    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
  }
}