PC-Compound ::= {
  id {
    id cid 626400
  },
  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
    },
    element {
      i,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      17,
      17
    },
    aid2 {
      16,
      6,
      10,
      4,
      5,
      18,
      19,
      7,
      10,
      13,
      20,
      21,
      8,
      9,
      9,
      22,
      11,
      12,
      23,
      24,
      14,
      25,
      15,
      26,
      17,
      27,
      16,
      28,
      16,
      29,
      30,
      31
    },
    order {
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 63301, 10, -4 },
            { 80622, 10, -4 },
            { 71962, 10, -4 },
            { 89282, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 71962, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 97942, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 106603, 10, -4 },
            { 84607, 10, -4 },
            { 76636, 10, -4 },
            { 85297, 10, -4 },
            { 93267, 10, -4 },
            { 63301, 10, -4 },
            { 49272, 10, -4 },
            { 77331, 10, -4 },
            { 3732, 10, -3 },
            { 5135, 10, -3 },
            { 97942, 10, -4 },
            { 23291, 10, -4 },
            { 3732, 10, -3 },
            { 106603, 10, -4 },
            { 111972, 10, -4 }
          },
          y {
            { -175, 10, -2 },
            { -25, 10, -2 },
            { 175, 10, -2 },
            { 125, 10, -2 },
            { 125, 10, -2 },
            { 25, 10, -2 },
            { 175, 10, -2 },
            { -25, 10, -2 },
            { 125, 10, -2 },
            { 25, 10, -2 },
            { 25, 10, -2 },
            { -125, 10, -2 },
            { 175, 10, -2 },
            { -25, 10, -2 },
            { -175, 10, -2 },
            { -125, 10, -2 },
            { 125, 10, -2 },
            { 2225, 10, -3 },
            { 2225, 10, -3 },
            { 7751, 10, -4 },
            { 7751, 10, -4 },
            { 237, 10, -2 },
            { 156, 10, -2 },
            { -6, 10, -2 },
            { 87, 10, -2 },
            { -156, 10, -2 },
            { 237, 10, -2 },
            { 6, 10, -2 },
            { -237, 10, -2 },
            { 63, 10, -2 },
            { 156, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              4,
              4,
              6,
              7,
              8,
              8,
              11,
              12,
              14,
              15
            },
            aid2 {
              6,
              10,
              7,
              10,
              9,
              9,
              11,
              12,
              14,
              15,
              16,
              16
            }
          }
        }
      }
    }
  },
  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 { 233, 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 1
    },
    {
      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 '00000371C07200000002000000000000000000000000000000003C4000
00000000000001C000001C00200000000C08C31E043C8092081000A00334674400828020310220
08D8203864980820E2C09191842008608000C8C8071080C00E0000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-but-3-enyl-2-(4-iodophenyl)pyridine"
    },
    {
      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 "5-but-3-enyl-2-(4-iodophenyl)pyridine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-but-3-enyl-2-(4-iodophenyl)pyridine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-but-3-enyl-2-(4-iodophenyl)pyridine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-but-3-enyl-2-(4-iodophenyl)pyridine"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C15H14IN/c1-2-3-4-12-5-10-15(17-11-12)13-6-8-14(16)
9-7-13/h2,5-11H,1,3-4H2"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "RUAFBZBKMNLEMK-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 { 45, 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 { 335017097, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C15H14IN"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 33518283, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C=CCCC1=CN=C(C=C1)C2=CC=C(C=C2)I"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C=CCCC1=CN=C(C=C1)C2=CC=C(C=C2)I"
    },
    {
      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 { 129, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 335017097, 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
  }
}