PC-Compound ::= {
  id {
    id cid 69136458
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      14,
      14,
      15,
      16,
      16,
      16
    },
    aid2 {
      8,
      13,
      16,
      17,
      33,
      17,
      6,
      7,
      18,
      19,
      8,
      20,
      21,
      10,
      22,
      23,
      9,
      11,
      12,
      24,
      25,
      26,
      13,
      27,
      14,
      28,
      15,
      15,
      29,
      30,
      17,
      31,
      32
    },
    order {
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        31,
        32,
        33
      },
      conformers {
        {
          x {
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 71962, 10, -4 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 61181, 10, -4 },
            { 57196, 10, -4 },
            { 65422, 10, -4 },
            { 69407, 10, -4 },
            { 74082, 10, -4 },
            { 78067, 10, -4 },
            { 78162, 10, -4 },
            { 71962, 10, -4 },
            { 65762, 10, -4 },
            { 40611, 10, -4 },
            { 68671, 10, -4 },
            { 68671, 10, -4 },
            { 54641, 10, -4 },
            { 39441, 10, -4 },
            { 43426, 10, -4 },
            { 23291, 10, -4 }
          },
          y {
            { 1905, 10, -3 },
            { -1595, 10, -3 },
            { -4095, 10, -3 },
            { -2595, 10, -3 },
            { 2905, 10, -3 },
            { 1905, 10, -3 },
            { 3405, 10, -3 },
            { 1405, 10, -3 },
            { 405, 10, -3 },
            { 4405, 10, -3 },
            { -95, 10, -3 },
            { -95, 10, -3 },
            { -1095, 10, -3 },
            { -1095, 10, -3 },
            { -1595, 10, -3 },
            { -2595, 10, -3 },
            { -3095, 10, -3 },
            { 34876, 10, -4 },
            { 27973, 10, -4 },
            { 13224, 10, -4 },
            { 20127, 10, -4 },
            { 28224, 10, -4 },
            { 35127, 10, -4 },
            { 4405, 10, -3 },
            { 5025, 10, -3 },
            { 4405, 10, -3 },
            { 215, 10, -3 },
            { 215, 10, -3 },
            { -1405, 10, -3 },
            { -2215, 10, -3 },
            { -31776, 10, -4 },
            { -24873, 10, -4 },
            { -4405, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              9,
              11,
              12,
              13,
              14
            },
            aid2 {
              11,
              12,
              13,
              14,
              15,
              15
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.11.26"
      },
      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 { 262, 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 4
    },
    {
      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 1
    },
    {
      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 7
    },
    {
      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 '00000371E0703800000000000000000000000000000000000000300000
000000000000010000001A00000800000C04A09802320E800006008802A0D20802020800242000
0888014608C80D263284351E823920A4C0110BA9878AC8F08E0000010000000000000002000000
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 "2-(3-pentanoylphenoxy)acetic acid"
    },
    {
      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 "2-[3-(1-oxopentyl)phenoxy]acetic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-(3-pentanoylphenoxy)acetic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-(3-pentanoylphenoxy)ethanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-(3-valerylphenoxy)acetic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C13H16O4/c1-2-3-7-12(14)10-5-4-6-11(8-10)17-9-13(15
)16/h4-6,8H,2-3,7,9H2,1H3,(H,15,16)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "DWCNICFACUMHGR-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.11.26"
      },
      value fval { 23, 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 { 236104859, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C13H16O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 23626374, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCCCC(=O)C1=CC(=CC=C1)OCC(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCCCC(=O)C1=CC(=CC=C1)OCC(=O)O"
    },
    {
      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 { 636, 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 { 236104859, 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 2
  }
}