PC-Compound ::= {
  id {
    id cid 4085598
  },
  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 {
      cl,
      cl,
      cl,
      cl,
      s,
      o,
      n,
      n,
      c,
      c,
      c,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      21,
      22,
      23,
      24,
      24
    },
    aid2 {
      16,
      20,
      23,
      25,
      11,
      14,
      12,
      9,
      11,
      12,
      10,
      11,
      10,
      26,
      27,
      28,
      29,
      13,
      16,
      17,
      15,
      30,
      31,
      18,
      19,
      21,
      20,
      32,
      23,
      33,
      24,
      34,
      22,
      22,
      35,
      36,
      25,
      25,
      37
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      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 {
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 10059, 10, -3 },
            { 96432, 10, -4 },
            { 57195, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 61808, 10, -4 },
            { 47026, 10, -4 },
            { 56808, 10, -4 },
            { 55116, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 66706, 10, -4 },
            { 74137, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 83648, 10, -4 },
            { 72058, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 91079, 10, -4 },
            { 7949, 10, -3 },
            { 89, 10, -1 },
            { 46378, 10, -4 },
            { 40826, 10, -4 },
            { 62472, 10, -4 },
            { 54892, 10, -4 },
            { 63795, 10, -4 },
            { 71592, 10, -4 },
            { 5135, 10, -3 },
            { 84937, 10, -4 },
            { 66162, 10, -4 },
            { 23291, 10, -4 },
            { 3732, 10, -3 },
            { 78201, 10, -4 }
          },
          y {
            { -3512, 10, -4 },
            { -23512, 10, -4 },
            { 1751, 10, -4 },
            { 21314, 10, -4 },
            { -2361, 10, -4 },
            { 11488, 10, -4 },
            { 11488, 10, -4 },
            { 14852, 10, -4 },
            { 21433, 10, -4 },
            { 23512, 10, -4 },
            { 742, 10, -3 },
            { 6488, 10, -4 },
            { -3512, 10, -4 },
            { -5451, 10, -4 },
            { 124, 10, -3 },
            { -8512, 10, -4 },
            { -8512, 10, -4 },
            { -185, 10, -3 },
            { 11022, 10, -4 },
            { -18512, 10, -4 },
            { -18512, 10, -4 },
            { -23512, 10, -4 },
            { 4841, 10, -4 },
            { 17713, 10, -4 },
            { 14623, 10, -4 },
            { 27599, 10, -4 },
            { 21433, 10, -4 },
            { 26034, 10, -4 },
            { 29409, 10, -4 },
            { -10926, 10, -4 },
            { -9268, 10, -4 },
            { -5412, 10, -4 },
            { -7915, 10, -4 },
            { 12938, 10, -4 },
            { -21612, 10, -4 },
            { -29712, 10, -4 },
            { 23777, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              13,
              13,
              15,
              15,
              16,
              17,
              18,
              19,
              20,
              21,
              23,
              24
            },
            aid2 {
              16,
              17,
              18,
              19,
              21,
              20,
              23,
              24,
              22,
              22,
              25,
              25
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 521, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 0
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371C07B2000470000000000000000000000000100000000306000
000000000000014000001E06000000000C02C5D824B10083000008A80221523400821001640510
098A410806C8086032A19F11942108608600888D871888008E0400102000010004080020400002
0008000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(2,5-dichlorophenyl)-[2-[(3,4-dichlorophenyl)methylsulfanyl]
-4,5-dihydroimidazol-1-yl]methanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(2,5-dichlorophenyl)-[2-[(3,4-dichlorophenyl)methylthio]-4,5
-dihydroimidazol-1-yl]methanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(2,5-dichlorophenyl)-[2-[(3,4-dichlorophenyl)methylsulfanyl]
-4,5-dihydroimidazol-1-yl]methanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[2,5-bis(chloranyl)phenyl]-[2-[(3,4-dichlorophenyl)methylsul
fanyl]-4,5-dihydroimidazol-1-yl]methanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[2-[(3,4-dichlorobenzyl)thio]-2-imidazolin-1-yl]-(2,5-dichlo
rophenyl)methanone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C17H12Cl4N2OS/c18-11-2-4-13(19)12(8-11)16(24)23-6-5
-22-17(23)25-9-10-1-3-14(20)15(21)7-10/h1-4,7-8H,5-6,9H2"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "BRKSTOPDQFKJNS-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 58, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 433939495, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C17H12Cl4N2OS"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 43416698, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CN(C(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C(=O)C3=C(C=CC(=C3)Cl)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CN(C(=N1)SCC2=CC(=C(C=C2)Cl)Cl)C(=O)C3=C(C=CC(=C3)Cl)Cl"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 58, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 431942445, 10, -6 }
    }
  },
  count {
    heavy-atom 25,
    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
  }
}