PC-Compound ::= {
  id {
    id cid 439554
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      11
    },
    aid2 {
      9,
      10,
      6,
      20,
      7,
      21,
      8,
      22,
      10,
      23,
      7,
      8,
      12,
      9,
      13,
      10,
      14,
      11,
      15,
      16,
      17,
      18,
      19
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 2,
      top 8,
      bottom 7,
      below 12,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 3,
      top 6,
      bottom 9,
      below 13,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 4,
      top 6,
      bottom 10,
      below 14,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 1,
      top 11,
      bottom 7,
      below 15,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 1,
      top 5,
      bottom 8,
      below 16,
      parity clockwise,
      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
      },
      conformers {
        {
          x {
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 6001, 10, -3 },
            { 25369, 10, -4 },
            { 25369, 10, -4 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 6001, 10, -3 },
            { 48059, 10, -4 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 5691, 10, -3 },
            { 6538, 10, -3 },
            { 6311, 10, -3 },
            { 48059, 10, -4 },
            { 6538, 10, -3 },
            { 2, 10, 0 },
            { 25369, 10, -4 }
          },
          y {
            { -1345, 10, -3 },
            { 1655, 10, -3 },
            { 655, 10, -3 },
            { 655, 10, -3 },
            { -1345, 10, -3 },
            { 655, 10, -3 },
            { 155, 10, -3 },
            { 155, 10, -3 },
            { -845, 10, -3 },
            { -845, 10, -3 },
            { -1345, 10, -3 },
            { 965, 10, -3 },
            { 775, 10, -3 },
            { 775, 10, -3 },
            { -1465, 10, -3 },
            { -1465, 10, -3 },
            { -18819, 10, -4 },
            { -1655, 10, -3 },
            { -8081, 10, -4 },
            { 1965, 10, -3 },
            { 345, 10, -3 },
            { 345, 10, -3 },
            { -1965, 10, -3 }
          },
          style {
            annotation {
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-down,
              wedge-up
            },
            aid1 {
              6,
              7,
              8,
              9,
              10
            },
            aid2 {
              2,
              3,
              4,
              11,
              5
            }
          }
        }
      }
    }
  },
  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 { 139, 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 5
    },
    {
      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 4
    },
    {
      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 0
    },
    {
      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 '00000371C0603800000000000000000000000000000000000000240000
000000000000000000001A00000800000814B08003020800000600000000000000000000000000
000000000000111002000000024000050000070001C06004000000000000000000000000000000
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 "(2R,3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol"
    },
    {
      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 "(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2R,3S,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3
+,4+,5-,6+/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "SHZGCJCMOBCMKK-SXUWKVJYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { -21, 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 { 164068473, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C6H12O5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 16415648, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1C(C(C(C(O1)O)O)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)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 { 902, 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 { 164068473, 10, -6 }
    }
  },
  count {
    heavy-atom 11,
    atom-chiral 5,
    atom-chiral-def 5,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}