PC-Compound ::= {
  id {
    id cid 21469
  },
  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
    },
    element {
      o,
      o,
      n,
      n,
      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,
      3,
      3,
      3,
      4,
      5,
      6,
      6,
      7,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16
    },
    aid2 {
      5,
      9,
      15,
      30,
      4,
      5,
      6,
      7,
      8,
      10,
      11,
      8,
      12,
      17,
      15,
      18,
      19,
      13,
      20,
      14,
      21,
      22,
      23,
      24,
      16,
      27,
      16,
      28,
      25,
      26,
      29
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 5027, 10, -3 },
            { 25896, 10, -4 },
            { 67871, 10, -4 },
            { 75961, 10, -4 },
            { 59781, 10, -4 },
            { 67871, 10, -4 },
            { 72871, 10, -4 },
            { 62871, 10, -4 },
            { 42839, 10, -4 },
            { 5921, 10, -3 },
            { 76531, 10, -4 },
            { 78749, 10, -4 },
            { 5921, 10, -3 },
            { 76531, 10, -4 },
            { 33328, 10, -4 },
            { 67871, 10, -4 },
            { 59226, 10, -4 },
            { 47724, 10, -4 },
            { 39928, 10, -4 },
            { 53841, 10, -4 },
            { 819, 10, -2 },
            { 83764, 10, -4 },
            { 82393, 10, -4 },
            { 73733, 10, -4 },
            { 28442, 10, -4 },
            { 36239, 10, -4 },
            { 53841, 10, -4 },
            { 819, 10, -2 },
            { 67871, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 6048, 10, -4 },
            { 16341, 10, -4 },
            { 3261, 10, -4 },
            { 9139, 10, -4 },
            { 9139, 10, -4 },
            { -6739, 10, -4 },
            { 18649, 10, -4 },
            { 18649, 10, -4 },
            { 1274, 10, -3 },
            { -11739, 10, -4 },
            { -11739, 10, -4 },
            { 26739, 10, -4 },
            { -21739, 10, -4 },
            { -21739, 10, -4 },
            { 965, 10, -3 },
            { -26739, 10, -4 },
            { 23665, 10, -4 },
            { 16557, 10, -4 },
            { 18214, 10, -4 },
            { -8639, 10, -4 },
            { -8639, 10, -4 },
            { 23095, 10, -4 },
            { 31755, 10, -4 },
            { 30384, 10, -4 },
            { 5832, 10, -4 },
            { 4175, 10, -4 },
            { -24839, 10, -4 },
            { -24839, 10, -4 },
            { -32939, 10, -4 },
            { 14425, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              3,
              4,
              5,
              6,
              6,
              7,
              10,
              11,
              13,
              14
            },
            aid2 {
              4,
              5,
              7,
              8,
              10,
              11,
              8,
              13,
              14,
              16,
              16
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 207, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C0733000000000000000000000000000000160000000300000
00000000000001C000001E00080800000808A1960232C492080600A20124624400920C20212200
189820366C980D3662C4F1DB8EBC28E68818CBE807100000000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(5-methyl-2-phenyl-pyrazol-3-yl)oxyethanol"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-[(5-methyl-2-phenyl-3-pyrazolyl)oxy]ethanol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(5-methyl-2-phenylpyrazol-3-yl)oxyethanol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(5-methyl-2-phenyl-pyrazol-3-yl)oxyethanol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(5-methyl-2-phenyl-pyrazol-3-yl)oxyethanol"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C12H14N2O2/c1-10-9-12(16-8-7-15)14(13-10)11-5-3-2-4
-6-11/h2-6,9,15H,7-8H2,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "YCHUVYWONQKJPP-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 19, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 218105528, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C12H14N2O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 21825176, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=NN(C(=C1)OCCO)C2=CC=CC=C2"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=NN(C(=C1)OCCO)C2=CC=CC=C2"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 473, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 218105528, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    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
  }
}