PC-Compound ::= {
  id {
    id cid 439197
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      19,
      19,
      20,
      21,
      21,
      21
    },
    aid2 {
      12,
      16,
      13,
      30,
      15,
      33,
      16,
      34,
      17,
      35,
      18,
      39,
      19,
      40,
      18,
      20,
      11,
      20,
      29,
      12,
      13,
      22,
      15,
      23,
      14,
      24,
      16,
      25,
      26,
      17,
      27,
      18,
      19,
      28,
      31,
      32,
      21,
      36,
      37,
      38
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 10,
      top 12,
      bottom 13,
      below 22,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 1,
      top 15,
      bottom 11,
      below 23,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 2,
      top 14,
      bottom 11,
      below 24,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 3,
      top 12,
      bottom 17,
      below 27,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 1,
      top 4,
      bottom 14,
      below 18,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 5,
      top 15,
      bottom 19,
      below 28,
      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
      },
      conformers {
        {
          x {
            { 6001, 10, -3 },
            { 85991, 10, -4 },
            { 5135, 10, -3 },
            { 63671, 10, -4 },
            { 4269, 10, -3 },
            { 83671, 10, -4 },
            { 25369, 10, -4 },
            { 68671, 10, -4 },
            { 85991, 10, -4 },
            { 68671, 10, -4 },
            { 68671, 10, -4 },
            { 6001, 10, -3 },
            { 77331, 10, -4 },
            { 77331, 10, -4 },
            { 5135, 10, -3 },
            { 68671, 10, -4 },
            { 4269, 10, -3 },
            { 73671, 10, -4 },
            { 3403, 10, -3 },
            { 77331, 10, -4 },
            { 77331, 10, -4 },
            { 63301, 10, -4 },
            { 52649, 10, -4 },
            { 77331, 10, -4 },
            { 83437, 10, -4 },
            { 79451, 10, -4 },
            { 5672, 10, -3 },
            { 48059, 10, -4 },
            { 63301, 10, -4 },
            { 9136, 10, -3 },
            { 30044, 10, -4 },
            { 38015, 10, -4 },
            { 45981, 10, -4 },
            { 57471, 10, -4 },
            { 3732, 10, -3 },
            { 71131, 10, -4 },
            { 77331, 10, -4 },
            { 83531, 10, -4 },
            { 86771, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 884, 10, -3 },
            { -616, 10, -3 },
            { -1616, 10, -3 },
            { 225, 10, -2 },
            { 884, 10, -3 },
            { 225, 10, -2 },
            { -116, 10, -3 },
            { 3116, 10, -3 },
            { -1616, 10, -3 },
            { -1616, 10, -3 },
            { -616, 10, -3 },
            { -116, 10, -3 },
            { -116, 10, -3 },
            { 884, 10, -3 },
            { -616, 10, -3 },
            { 1384, 10, -3 },
            { -116, 10, -3 },
            { 225, 10, -2 },
            { -616, 10, -3 },
            { -2116, 10, -3 },
            { -3116, 10, -3 },
            { -926, 10, -3 },
            { 309, 10, -3 },
            { -736, 10, -3 },
            { 7763, 10, -4 },
            { 14666, 10, -4 },
            { -926, 10, -3 },
            { 194, 10, -3 },
            { -1926, 10, -3 },
            { -306, 10, -3 },
            { -1091, 10, -3 },
            { -1091, 10, -3 },
            { -1926, 10, -3 },
            { 225, 10, -2 },
            { 1194, 10, -3 },
            { -3116, 10, -3 },
            { -3736, 10, -3 },
            { -3116, 10, -3 },
            { 27869, 10, -4 },
            { -426, 10, -3 }
          },
          style {
            annotation {
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-down,
              wavy,
              wedge-up
            },
            aid1 {
              11,
              12,
              13,
              15,
              16,
              17
            },
            aid2 {
              10,
              23,
              2,
              3,
              18,
              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 { 403, 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 9
    },
    {
      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 7
    },
    {
      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 '00000371E0723C00000000000000000000000000000000000000240000
000000000000000000001E0010080000083CE18006020802C00600080001901802000000000000
000081480000131012008004074000071600970001FAF9A7900000000000000000000000000000
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 "(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihyd
roxypropyl]tetrahydropyran-2-carboxylic acid"
    },
    {
      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 "(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihyd
roxypropyl]-2-oxanecarboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihyd
roxypropyl]oxane-2-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(4S,5R,6R)-5-acetamido-2,4-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tr
is(oxidanyl)propyl]oxane-2-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihyd
roxypropyl]tetrahydropyran-2-carboxylic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7
)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+
,11?/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "SQVRNKJHWKZAKO-LUWBGTNYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { -35, 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 { 309105981, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C11H19NO9"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 30926986, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=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 "CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=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 { 177, 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 { 309105981, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 6,
    atom-chiral-def 5,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}