PC-Compound ::= {
  id {
    id cid 10377
  },
  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,
      o,
      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,
      1,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      13
    },
    aid2 {
      11,
      28,
      12,
      29,
      4,
      5,
      14,
      15,
      6,
      16,
      17,
      7,
      18,
      19,
      8,
      20,
      21,
      9,
      10,
      22,
      23,
      24,
      12,
      25,
      11,
      26,
      13,
      13,
      27
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      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 {
            { 54641, 10, -4 },
            { 2, 10, 0 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 48101, 10, -4 },
            { 52087, 10, -4 },
            { 4386, 10, -3 },
            { 39875, 10, -4 },
            { 352, 10, -2 },
            { 31215, 10, -4 },
            { 56762, 10, -4 },
            { 60747, 10, -4 },
            { 60841, 10, -4 },
            { 54641, 10, -4 },
            { 48441, 10, -4 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { -269, 10, -2 },
            { -269, 10, -2 },
            { 81, 10, -2 },
            { 181, 10, -2 },
            { 31, 10, -2 },
            { 231, 10, -2 },
            { -69, 10, -2 },
            { 331, 10, -2 },
            { -119, 10, -2 },
            { -119, 10, -2 },
            { -219, 10, -2 },
            { -219, 10, -2 },
            { -269, 10, -2 },
            { 2274, 10, -4 },
            { 9177, 10, -4 },
            { 23926, 10, -4 },
            { 17023, 10, -4 },
            { 8926, 10, -4 },
            { 2023, 10, -4 },
            { 17274, 10, -4 },
            { 24177, 10, -4 },
            { 331, 10, -2 },
            { 393, 10, -2 },
            { 331, 10, -2 },
            { -88, 10, -2 },
            { -88, 10, -2 },
            { -331, 10, -2 },
            { -331, 10, -2 },
            { -331, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              9,
              10,
              11,
              12
            },
            aid2 {
              9,
              10,
              12,
              11,
              13,
              13
            }
          }
        }
      }
    }
  },
  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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 126, 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 2
    },
    {
      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 2
    },
    {
      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 '00000371E0703000000000000000000000000000000000000000300000
000000000000010000001A00000800000C04809800320680000200800220420000020000202000
00880006088808272282111280700025C01508980780E0F40E0000010800000000000002100000
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 "5-pentylbenzene-1,3-diol"
    },
    {
      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 "5-pentylbenzene-1,3-diol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-pentylbenzene-1,3-diol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-pentylbenzene-1,3-diol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-amylresorcinol"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-1
3H,2-5H2,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "IRMPFYJSHJGOPE-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 { 36, 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 { 18011503, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C11H16O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 18024354, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCCCCC1=CC(=CC(=C1)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCCCCC1=CC(=CC(=C1)O)O"
    },
    {
      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 { 405, 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 { 18011503, 10, -5 }
    }
  },
  count {
    heavy-atom 13,
    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 10
  }
}