PC-Compound ::= {
  id {
    id cid 60210723
  },
  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
    },
    element {
      n,
      n,
      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,
      1,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17
    },
    aid2 {
      3,
      11,
      6,
      11,
      4,
      5,
      6,
      7,
      9,
      8,
      10,
      18,
      12,
      19,
      13,
      20,
      14,
      21,
      15,
      22,
      23,
      17,
      24,
      16,
      25,
      17,
      26,
      16,
      27,
      29,
      28
    },
    order {
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 59344, 10, -4 },
            { 54344, 10, -4 },
            { 49344, 10, -4 },
            { 49344, 10, -4 },
            { 39563, 10, -4 },
            { 46254, 10, -4 },
            { 40684, 10, -4 },
            { 36473, 10, -4 },
            { 58005, 10, -4 },
            { 32872, 10, -4 },
            { 62434, 10, -4 },
            { 40684, 10, -4 },
            { 26691, 10, -4 },
            { 58005, 10, -4 },
            { 2309, 10, -3 },
            { 2, 10, 0 },
            { 49344, 10, -4 },
            { 40358, 10, -4 },
            { 35315, 10, -4 },
            { 40621, 10, -4 },
            { 63374, 10, -4 },
            { 34788, 10, -4 },
            { 68331, 10, -4 },
            { 35315, 10, -4 },
            { 24775, 10, -4 },
            { 63374, 10, -4 },
            { 18941, 10, -4 },
            { 49344, 10, -4 },
            { 13936, 10, -4 }
          },
          y {
            { 7306, 10, -4 },
            { 22694, 10, -4 },
            { 7306, 10, -4 },
            { -2694, 10, -4 },
            { 9386, 10, -4 },
            { 16816, 10, -4 },
            { -7694, 10, -4 },
            { 18896, 10, -4 },
            { -7694, 10, -4 },
            { 1953, 10, -4 },
            { 16816, 10, -4 },
            { -17694, 10, -4 },
            { 20975, 10, -4 },
            { -17694, 10, -4 },
            { 4033, 10, -4 },
            { 13544, 10, -4 },
            { -22694, 10, -4 },
            { 18732, 10, -4 },
            { -4594, 10, -4 },
            { 23503, 10, -4 },
            { -4594, 10, -4 },
            { -3943, 10, -4 },
            { 18732, 10, -4 },
            { -20794, 10, -4 },
            { 26871, 10, -4 },
            { -20794, 10, -4 },
            { -575, 10, -4 },
            { -28894, 10, -4 },
            { 14833, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              4,
              4,
              5,
              5,
              7,
              8,
              9,
              10,
              12,
              13,
              14,
              15
            },
            aid2 {
              7,
              9,
              8,
              10,
              12,
              13,
              14,
              15,
              17,
              16,
              17,
              16
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.05.21"
      },
      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 { 289, 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 1
    },
    {
      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 0
    },
    {
      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 '00000371C0730000000000000000000000000000000100000000306000
000000000000014000001C00000000000C88C11804310082000000A00230632400820001200000
0888002004880820228091118020006080000888071080C00E8000000000000000000000000000
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 "4,4-diphenylimidazole"
    },
    {
      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 "4,4-diphenylimidazole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "4,4-diphenylimidazole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "4,4-diphenylimidazole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "4,4-diphenylimidazole"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C15H12N2/c1-3-7-13(8-4-1)15(11-16-12-17-15)14-9-5-2
-6-10-14/h1-12H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "DEKUCXKLJFRKMM-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.11.26"
      },
      value fval { 27, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 220100048, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C15H12N2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 22026918, 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)C2(C=NC=N2)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 "C1=CC=C(C=C1)C2(C=NC=N2)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 { 247, 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 { 220100048, 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 1
  }
}