PC-Compound ::= {
  id {
    id cid 6112
  },
  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
    },
    element {
      s,
      s,
      o,
      o,
      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,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11
    },
    aid2 {
      2,
      5,
      10,
      12,
      26,
      12,
      6,
      7,
      13,
      8,
      14,
      15,
      10,
      16,
      17,
      9,
      18,
      19,
      11,
      20,
      21,
      22,
      23,
      12,
      24,
      25
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 1,
      top 7,
      bottom 6,
      below 13,
      parity counterclockwise,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 2809, 10, -3 },
            { 2, 10, 0 },
            { 70949, 10, -4 },
            { 76302, 10, -4 },
            { 3618, 10, -3 },
            { 45691, 10, -4 },
            { 3309, 10, -3 },
            { 4777, 10, -3 },
            { 57281, 10, -4 },
            { 2309, 10, -3 },
            { 5936, 10, -3 },
            { 6887, 10, -3 },
            { 3715, 10, -3 },
            { 51887, 10, -4 },
            { 46554, 10, -4 },
            { 39155, 10, -4 },
            { 32442, 10, -4 },
            { 41574, 10, -4 },
            { 46907, 10, -4 },
            { 63477, 10, -4 },
            { 58144, 10, -4 },
            { 23738, 10, -4 },
            { 17026, 10, -4 },
            { 53164, 10, -4 },
            { 58497, 10, -4 },
            { 76846, 10, -4 }
          },
          y {
            { 9632, 10, -4 },
            { 1551, 10, -3 },
            { -23105, 10, -4 },
            { -6632, 10, -4 },
            { 1551, 10, -3 },
            { 1242, 10, -3 },
            { 25021, 10, -4 },
            { 2638, 10, -4 },
            { -452, 10, -4 },
            { 25021, 10, -4 },
            { -10233, 10, -4 },
            { -13323, 10, -4 },
            { 9386, 10, -4 },
            { 12636, 10, -4 },
            { 1856, 10, -3 },
            { 2631, 10, -3 },
            { 31187, 10, -4 },
            { 2422, 10, -4 },
            { -3501, 10, -4 },
            { -235, 10, -4 },
            { 5688, 10, -4 },
            { 31187, 10, -4 },
            { 2631, 10, -3 },
            { -1045, 10, -3 },
            { -16373, 10, -4 },
            { -25021, 10, -4 }
          },
          style {
            annotation {
              wedge-up
            },
            aid1 {
              5
            },
            aid2 {
              6
            }
          }
        }
      }
    }
  },
  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 { 15, 10, 1 }
    },
    {
      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 4
    },
    {
      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 1
    },
    {
      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 5
    },
    {
      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 '00000371C0703000600000000000000000000000000120000000000000
000000000000000000001A0400080000080084C000800800000200080000900800000000000000
00000100000000001200000000400004000000000188C8A0800000000000000000000000000000
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-[(3R)-dithiolan-3-yl]pentanoic acid"
    },
    {
      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-[(3R)-3-dithiolanyl]pentanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-[(3R)-dithiolan-3-yl]pentanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5-[(3R)-dithiolan-3-yl]valeric acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(
H,9,10)/t7-/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "AGBQKNBQESQNJD-SSDOTTSWSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 17, 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 { 206043522, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C8H14O2S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 20632556, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CSSC1CCCCC(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CSS[C@@H]1CCCCC(=O)O"
    },
    {
      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 { 879, 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 { 206043522, 10, -6 }
    }
  },
  count {
    heavy-atom 12,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}