PC-Compound ::= {
  id {
    id cid 94780
  },
  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
    },
    element {
      o,
      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,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12
    },
    aid2 {
      7,
      19,
      8,
      20,
      9,
      22,
      10,
      23,
      11,
      24,
      12,
      8,
      9,
      13,
      10,
      14,
      11,
      15,
      12,
      16,
      17,
      18,
      21
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 1,
      top 8,
      bottom 9,
      below 13,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 2,
      top 10,
      bottom 7,
      below 14,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 3,
      top 7,
      bottom 11,
      below 15,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 4,
      top 8,
      bottom 12,
      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,
        24
      },
      conformers {
        {
          x {
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 80622, 10, -4 },
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 71962, 10, -4 },
            { 2866, 10, -3 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 68671, 10, -4 },
            { 4269, 10, -3 },
            { 75947, 10, -4 },
            { 67976, 10, -4 },
            { 6001, 10, -3 },
            { 40611, 10, -4 },
            { 2866, 10, -3 },
            { 68671, 10, -4 },
            { 31951, 10, -4 },
            { 85991, 10, -4 }
          },
          y {
            { 125, 10, -2 },
            { -125, 10, -2 },
            { -125, 10, -2 },
            { 125, 10, -2 },
            { -25, 10, -2 },
            { 25, 10, -2 },
            { 25, 10, -2 },
            { -25, 10, -2 },
            { -25, 10, -2 },
            { 25, 10, -2 },
            { 25, 10, -2 },
            { -25, 10, -2 },
            { 56, 10, -2 },
            { -56, 10, -2 },
            { -56, 10, -2 },
            { 56, 10, -2 },
            { 7249, 10, -4 },
            { 7249, 10, -4 },
            { 156, 10, -2 },
            { -156, 10, -2 },
            { -87, 10, -2 },
            { -156, 10, -2 },
            { 156, 10, -2 },
            { 6, 10, -2 }
          },
          style {
            annotation {
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-up
            },
            aid1 {
              7,
              8,
              9,
              10
            },
            aid2 {
              1,
              2,
              3,
              4
            }
          }
        }
      }
    }
  },
  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 { 138, 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 6
    },
    {
      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 5
    },
    {
      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 5
    },
    {
      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 '00000371C0603800000000000000000000000000000000000000000000
000000000000000000001A00000800000814A08002000000000200080008108002000000000000
000001400000011016000000004000052000010001CA6C04400000000000000000000000000000
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 "(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal"
    },
    {
      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 "(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanal"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H
2/t3-,4-,5+,6-/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "GZCGUPFRVQAUEE-ARQDHWQXSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { -29, 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 { 180063388, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C6H12O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 18015588, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C(C(C(C(C(C=O)O)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]([C@H]([C@H]([C@@H](C=O)O)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 { 118, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 180063388, 10, -6 }
    }
  },
  count {
    heavy-atom 12,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}