PC-Compound ::= {
  id {
    id cid 6134
  },
  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,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      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,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      23,
      23
    },
    aid2 {
      12,
      14,
      14,
      19,
      15,
      21,
      13,
      38,
      16,
      39,
      17,
      40,
      18,
      41,
      20,
      42,
      21,
      43,
      22,
      44,
      23,
      45,
      13,
      15,
      24,
      20,
      25,
      16,
      26,
      22,
      27,
      17,
      28,
      18,
      29,
      19,
      30,
      23,
      31,
      21,
      32,
      33,
      34,
      35,
      36,
      37
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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 12,
      above 1,
      top 13,
      bottom 15,
      below 24,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 4,
      top 12,
      bottom 20,
      below 25,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 1,
      top 16,
      bottom 2,
      below 26,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 3,
      top 12,
      bottom 22,
      below 27,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 5,
      top 14,
      bottom 17,
      below 28,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 6,
      top 18,
      bottom 16,
      below 29,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 18,
      above 7,
      top 19,
      bottom 17,
      below 30,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 19,
      above 2,
      top 18,
      bottom 23,
      below 31,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 20,
      above 8,
      top 21,
      bottom 13,
      below 32,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 21,
      above 3,
      top 9,
      bottom 20,
      below 33,
      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,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      conformers {
        {
          x {
            { 68671, 10, -4 },
            { 5135, 10, -3 },
            { 6001, 10, -3 },
            { 85991, 10, -4 },
            { 68671, 10, -4 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 85991, 10, -4 },
            { 68671, 10, -4 },
            { 4269, 10, -3 },
            { 25369, 10, -4 },
            { 68671, 10, -4 },
            { 77331, 10, -4 },
            { 6001, 10, -3 },
            { 6001, 10, -3 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 77331, 10, -4 },
            { 68671, 10, -4 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 63301, 10, -4 },
            { 77331, 10, -4 },
            { 6538, 10, -3 },
            { 54641, 10, -4 },
            { 6538, 10, -3 },
            { 5672, 10, -3 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 77331, 10, -4 },
            { 63301, 10, -4 },
            { 47365, 10, -4 },
            { 55335, 10, -4 },
            { 38015, 10, -4 },
            { 30044, 10, -4 },
            { 9136, 10, -3 },
            { 68671, 10, -4 },
            { 45981, 10, -4 },
            { 3403, 10, -3 },
            { 85991, 10, -4 },
            { 63301, 10, -4 },
            { 4269, 10, -3 },
            { 2, 10, 0 }
          },
          y {
            { -5, 10, -1 },
            { -5, 10, -1 },
            { 2, 10, 0 },
            { 5, 10, -1 },
            { -25, 10, -1 },
            { -35, 10, -1 },
            { -25, 10, -1 },
            { 25, 10, -1 },
            { 35, 10, -1 },
            { 1, 10, 0 },
            { -1, 10, 0 },
            { 5, 10, -1 },
            { 1, 10, 0 },
            { -1, 10, 0 },
            { 1, 10, 0 },
            { -2, 10, 0 },
            { -25, 10, -1 },
            { -2, 10, 0 },
            { -1, 10, 0 },
            { 2, 10, 0 },
            { 25, 10, -1 },
            { 5, 10, -1 },
            { -5, 10, -1 },
            { 19, 10, -2 },
            { 38, 10, -2 },
            { -131, 10, -2 },
            { 131, 10, -2 },
            { -169, 10, -2 },
            { -281, 10, -2 },
            { -262, 10, -2 },
            { -38, 10, -2 },
            { 262, 10, -2 },
            { 281, 10, -2 },
            { 251, 10, -4 },
            { 251, 10, -4 },
            { -251, 10, -4 },
            { -251, 10, -4 },
            { 81, 10, -2 },
            { -312, 10, -2 },
            { -381, 10, -2 },
            { -312, 10, -2 },
            { 312, 10, -2 },
            { 381, 10, -2 },
            { 162, 10, -2 },
            { -69, 10, -2 }
          },
          style {
            annotation {
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-up
            },
            aid1 {
              12,
              13,
              14,
              15,
              16,
              17,
              18,
              19,
              20,
              21
            },
            aid2 {
              1,
              4,
              1,
              22,
              5,
              6,
              7,
              23,
              8,
              9
            }
          }
        }
      }
    }
  },
  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 { 382, 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 11
    },
    {
      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 8
    },
    {
      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 '00000371E0703C00000000000000000000000000000000000000244800
000000000000000000001A00000800000814B08003000800000600000000000000000000000000
000000000000111002000000224000050000070001C0600C000000000000000000000000000000
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,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6
-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-tr
iol"
    },
    {
      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,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-4,5,
6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]oxane-3,4,5-triol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6
-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hy
droxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(2R,3R,4S,5R,6S)-2-methylol-6-[(2R,3S,4R,5R,6R)-4,5,6-trihyd
roxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-
14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "GUBGYTABKSRVRQ-DCSYEGIMSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { -47, 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 { 342116212, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C12H22O11"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 34229648, 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(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)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[C@@H]2[C@H](O[C@H](
[C@@H]([C@H]2O)O)O)CO)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 { 19, 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 { 342116212, 10, -6 }
    }
  },
  count {
    heavy-atom 23,
    atom-chiral 10,
    atom-chiral-def 10,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}