PC-Compound ::= {
  id {
    id cid 25246105
  },
  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,
      46,
      47,
      48
    },
    element {
      p,
      o,
      o,
      o,
      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
    },
    charge {
      {
        aid 13,
        value -1
      },
      {
        aid 14,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      27
    },
    aid2 {
      11,
      13,
      14,
      15,
      16,
      19,
      16,
      23,
      19,
      25,
      17,
      42,
      18,
      43,
      20,
      44,
      21,
      45,
      22,
      46,
      24,
      47,
      26,
      27,
      48,
      17,
      28,
      18,
      29,
      21,
      30,
      20,
      31,
      22,
      32,
      23,
      33,
      24,
      34,
      26,
      35,
      25,
      36,
      27,
      37,
      38,
      39,
      40,
      41
    },
    order {
      single,
      single,
      single,
      double,
      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 16,
      above 2,
      top 3,
      bottom 17,
      below 28,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 5,
      top 16,
      bottom 18,
      below 29,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 18,
      above 6,
      top 21,
      bottom 17,
      below 30,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 19,
      above 2,
      top 4,
      bottom 20,
      below 31,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 20,
      above 7,
      top 19,
      bottom 22,
      below 32,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 21,
      above 8,
      top 18,
      bottom 23,
      below 33,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 22,
      above 9,
      top 24,
      bottom 20,
      below 34,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 3,
      top 21,
      bottom 26,
      below 35,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 24,
      above 10,
      top 22,
      bottom 25,
      below 36,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 25,
      above 4,
      top 24,
      bottom 27,
      below 37,
      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,
        46,
        47,
        48
      },
      conformers {
        {
          x {
            { 2866, 10, -3 },
            { 80622, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 80622, 10, -4 },
            { 63301, 10, -4 },
            { 97942, 10, -4 },
            { 45981, 10, -4 },
            { 97942, 10, -4 },
            { 80622, 10, -4 },
            { 3732, 10, -3 },
            { 63301, 10, -4 },
            { 2, 10, 0 },
            { 2366, 10, -3 },
            { 3366, 10, -3 },
            { 71962, 10, -4 },
            { 71962, 10, -4 },
            { 63301, 10, -4 },
            { 80622, 10, -4 },
            { 89282, 10, -4 },
            { 54641, 10, -4 },
            { 89282, 10, -4 },
            { 54641, 10, -4 },
            { 80622, 10, -4 },
            { 71962, 10, -4 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 77331, 10, -4 },
            { 77331, 10, -4 },
            { 68671, 10, -4 },
            { 75252, 10, -4 },
            { 94651, 10, -4 },
            { 54641, 10, -4 },
            { 94651, 10, -4 },
            { 54641, 10, -4 },
            { 75252, 10, -4 },
            { 66592, 10, -4 },
            { 49966, 10, -4 },
            { 41996, 10, -4 },
            { 57196, 10, -4 },
            { 61181, 10, -4 },
            { 80622, 10, -4 },
            { 57932, 10, -4 },
            { 103312, 10, -4 },
            { 45981, 10, -4 },
            { 97942, 10, -4 },
            { 85991, 10, -4 },
            { 57932, 10, -4 }
          },
          y {
            { -5, 10, -1 },
            { -5, 10, -1 },
            { -5, 10, -1 },
            { 1, 10, 0 },
            { -25, 10, -1 },
            { -35, 10, -1 },
            { 5, 10, -1 },
            { -25, 10, -1 },
            { 25, 10, -1 },
            { 35, 10, -1 },
            { -1, 10, 0 },
            { 35, 10, -1 },
            { 0, 10, 0 },
            { -1366, 10, -3 },
            { 366, 10, -3 },
            { -1, 10, 0 },
            { -2, 10, 0 },
            { -25, 10, -1 },
            { 5, 10, -1 },
            { 1, 10, 0 },
            { -2, 10, 0 },
            { 2, 10, 0 },
            { -1, 10, 0 },
            { 25, 10, -1 },
            { 2, 10, 0 },
            { -5, 10, -1 },
            { 25, 10, -1 },
            { -131, 10, -2 },
            { -169, 10, -2 },
            { -281, 10, -2 },
            { 19, 10, -2 },
            { 131, 10, -2 },
            { -262, 10, -2 },
            { 169, 10, -2 },
            { -38, 10, -2 },
            { 281, 10, -2 },
            { 169, 10, -2 },
            { -251, 10, -4 },
            { -251, 10, -4 },
            { 26077, 10, -4 },
            { 19174, 10, -4 },
            { -312, 10, -2 },
            { -381, 10, -2 },
            { 81, 10, -2 },
            { -312, 10, -2 },
            { 312, 10, -2 },
            { 381, 10, -2 },
            { 381, 10, -2 }
          },
          style {
            annotation {
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down
            },
            aid1 {
              16,
              17,
              18,
              19,
              20,
              21,
              22,
              23,
              24,
              25
            },
            aid2 {
              2,
              5,
              6,
              2,
              7,
              8,
              9,
              26,
              10,
              27
            }
          }
        }
      }
    }
  },
  charge -2,
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 517, 10, 0 }
    },
    {
      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 14
    },
    {
      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 7
    },
    {
      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 '00000371E0703C02000000000000000000000000000000000000244800
000000000000000000001A00000820000814B08003000800000710004000000080000000000000
000000000000111002000000224000050000070001C0600C000000000000000000000000000000
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 "[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5
-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]met
hyl phosphate"
    },
    {
      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 "[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]methyl phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5
-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,
5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5
-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl
 phosphate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(
19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-
,6-,7+,8+,9-,10-,11-,12-/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "LABSPYBHMPDTEL-LIZSDCNHSA-L"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -6, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 420066892, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C12H21O14P-2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 420260502, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)([O-])[O-])O)O)O)O)O)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C
@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O)O)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 { 242, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 420066892, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    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
  }
}