PC-Compound ::= {
  id {
    id cid 117541
  },
  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 {
      o,
      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,
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15
    },
    aid2 {
      4,
      10,
      5,
      6,
      8,
      5,
      7,
      9,
      6,
      7,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      11,
      12,
      13,
      25,
      14,
      26,
      15,
      27,
      15,
      28,
      29
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      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 {
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 51541, 10, -4 },
            { 6001, 10, -3 },
            { 57741, 10, -4 },
            { 54641, 10, -4 },
            { 40611, 10, -4 },
            { 68671, 10, -4 },
            { 54641, 10, -4 },
            { 68671, 10, -4 }
          },
          y {
            { 5, 10, -1 },
            { -2, 10, 0 },
            { -2, 10, 0 },
            { -5, 10, -1 },
            { -25, 10, -1 },
            { -1, 10, 0 },
            { -1, 10, 0 },
            { -25, 10, -1 },
            { -25, 10, -1 },
            { 1, 10, 0 },
            { 5, 10, -1 },
            { 2, 10, 0 },
            { 1, 10, 0 },
            { 25, 10, -1 },
            { 2, 10, 0 },
            { -312, 10, -2 },
            { -69, 10, -2 },
            { -69, 10, -2 },
            { -19631, 10, -4 },
            { -281, 10, -2 },
            { -30369, 10, -4 },
            { -30369, 10, -4 },
            { -281, 10, -2 },
            { -19631, 10, -4 },
            { -12, 10, -2 },
            { 231, 10, -2 },
            { 69, 10, -2 },
            { 312, 10, -2 },
            { 231, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              3,
              3,
              4,
              4,
              10,
              10,
              11,
              12,
              13,
              14
            },
            aid2 {
              5,
              6,
              5,
              7,
              6,
              7,
              11,
              12,
              13,
              14,
              15,
              15
            }
          }
        }
      }
    }
  },
  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 { 174, 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 1
    },
    {
      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 0
    },
    {
      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 2
    },
    {
      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 '00000371C0702000000000000000000000000000000000000000306000
000000000000014000001A00000000000C04809800320680000400800220420000020800202000
0888000608880C262284311A823820A4C01108A80780C0500E0000030000000000000006000000
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 "1,3-dimethyl-5-phenoxy-benzene"
    },
    {
      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 "1,3-dimethyl-5-phenoxybenzene"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1,3-dimethyl-5-phenoxybenzene"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1,3-dimethyl-5-phenoxy-benzene"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1,3-dimethyl-5-phenoxy-benzene"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C14H14O/c1-11-8-12(2)10-14(9-11)15-13-6-4-3-5-7-13/
h3-10H,1-2H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "AQPZTEIAYGPWGS-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 { 42, 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 { 198104465, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C14H14O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 19826036, 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=CC(=CC(=C1)OC2=CC=CC=C2)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=CC(=CC(=C1)OC2=CC=CC=C2)C"
    },
    {
      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 { 92, 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 { 198104465, 10, -6 }
    }
  },
  count {
    heavy-atom 15,
    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
  }
}