PC-Compound ::= {
  id {
    id cid 70180156
  },
  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,
      49,
      50,
      51,
      52
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      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,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      18,
      18,
      19,
      20,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25
    },
    aid2 {
      16,
      17,
      13,
      34,
      15,
      35,
      17,
      36,
      18,
      37,
      19,
      20,
      48,
      22,
      49,
      23,
      50,
      24,
      51,
      25,
      52,
      14,
      19,
      33,
      14,
      15,
      26,
      17,
      27,
      16,
      28,
      18,
      29,
      30,
      31,
      32,
      21,
      22,
      23,
      38,
      41,
      42,
      43,
      24,
      40,
      25,
      39,
      44,
      45,
      46,
      47
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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
    }
  },
  stereo {
    tetrahedral {
      center 13,
      above 2,
      top 15,
      bottom 14,
      below 26,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 12,
      top 17,
      bottom 13,
      below 27,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 3,
      top 13,
      bottom 16,
      below 28,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 1,
      top 15,
      bottom 18,
      below 29,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 1,
      top 14,
      bottom 4,
      below 30,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 22,
      above 8,
      top 24,
      bottom 20,
      below 40,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 9,
      top 20,
      bottom 25,
      below 39,
      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,
        49,
        50,
        51,
        52
      },
      conformers {
        {
          x {
            { 4001, 10, -3 },
            { 1403, 10, -3 },
            { 1403, 10, -3 },
            { 48671, 10, -4 },
            { 4001, 10, -3 },
            { 48671, 10, -4 },
            { 3135, 10, -3 },
            { 4001, 10, -3 },
            { 2269, 10, -3 },
            { 57331, 10, -4 },
            { 5369, 10, -4 },
            { 3135, 10, -3 },
            { 2269, 10, -3 },
            { 3135, 10, -3 },
            { 2269, 10, -3 },
            { 3135, 10, -3 },
            { 4001, 10, -3 },
            { 3135, 10, -3 },
            { 4001, 10, -3 },
            { 3135, 10, -3 },
            { 4001, 10, -3 },
            { 4001, 10, -3 },
            { 2269, 10, -3 },
            { 48671, 10, -4 },
            { 1403, 10, -3 },
            { 2269, 10, -3 },
            { 3672, 10, -3 },
            { 1732, 10, -3 },
            { 3672, 10, -3 },
            { 4001, 10, -3 },
            { 25244, 10, -4 },
            { 2923, 10, -3 },
            { 25981, 10, -4 },
            { 866, 10, -3 },
            { 1403, 10, -3 },
            { 5404, 10, -3 },
            { 4001, 10, -3 },
            { 3672, 10, -3 },
            { 28059, 10, -4 },
            { 4538, 10, -3 },
            { 4621, 10, -3 },
            { 4001, 10, -3 },
            { 3381, 10, -3 },
            { 44685, 10, -4 },
            { 52656, 10, -4 },
            { 10044, 10, -4 },
            { 18015, 10, -4 },
            { 25981, 10, -4 },
            { 4538, 10, -3 },
            { 1732, 10, -3 },
            { 627, 10, -2 },
            { 0, 10, 0 }
          },
          y {
            { 774, 10, -2 },
            { 924, 10, -2 },
            { 724, 10, -2 },
            { 924, 10, -2 },
            { 574, 10, -2 },
            { 1024, 10, -2 },
            { 31, 10, -2 },
            { 281, 10, -2 },
            { 281, 10, -2 },
            { 181, 10, -2 },
            { 181, 10, -2 },
            { 1024, 10, -2 },
            { 874, 10, -2 },
            { 924, 10, -2 },
            { 774, 10, -2 },
            { 724, 10, -2 },
            { 874, 10, -2 },
            { 624, 10, -2 },
            { 1074, 10, -2 },
            { 131, 10, -2 },
            { 1174, 10, -2 },
            { 181, 10, -2 },
            { 181, 10, -2 },
            { 131, 10, -2 },
            { 131, 10, -2 },
            { 936, 10, -2 },
            { 955, 10, -2 },
            { 805, 10, -2 },
            { 693, 10, -2 },
            { 936, 10, -2 },
            { 63477, 10, -4 },
            { 56574, 10, -4 },
            { 1055, 10, -2 },
            { 893, 10, -2 },
            { 662, 10, -2 },
            { 893, 10, -2 },
            { 512, 10, -2 },
            { 1, 10, 0 },
            { 212, 10, -2 },
            { 212, 10, -2 },
            { 1174, 10, -2 },
            { 1236, 10, -2 },
            { 1174, 10, -2 },
            { 8351, 10, -4 },
            { 8351, 10, -4 },
            { 8351, 10, -4 },
            { 8351, 10, -4 },
            { 0, 10, 0 },
            { 312, 10, -2 },
            { 312, 10, -2 },
            { 15, 10, -1 },
            { 15, 10, -1 }
          },
          style {
            annotation {
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-up
            },
            aid1 {
              13,
              14,
              15,
              16,
              17,
              22,
              23
            },
            aid2 {
              2,
              12,
              3,
              18,
              4,
              8,
              9
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 311, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 11
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 10
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 6
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371E0723C00000000000000000000000000000000000000240000
000000000000000000001E0010080000083CF18007020802C00600080001101000000000000000
000080080000131002008000074000071600970001F07007000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(2S,4R)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5-t
rihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(2S,4R)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5-t
rihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(2S,4R)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5-t
rihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)ox
an-3-yl]ethanamide;(2S,4R)-pentane-1,2,3,4,5-pentol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(2S,4R)-pentane-1,2,3,4,5-pentol;N-[(2S,3R,4R,5S,6R)-2,4,5-t
rihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C8H15NO6.C5H12O5/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(
5)14;6-1-3(8)5(10)4(9)2-7/h4-8,10,12-14H,2H2,1H3,(H,9,11);3-10H,1-2H2/t4-,5-,6
-,7-,8+;3-,4+,5?/m1./s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "NIXDRVAIGAXYCL-QSDKEYNBSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 373158411, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C13H27NO11"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 37335358, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(=O)NC1C(C(C(OC1O)CO)O)O.C(C(C(C(CO)O)O)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O.C([C@H](C(
[C@H](CO)O)O)O)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 22, 10, 1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 373158411, 10, -6 }
    }
  },
  count {
    heavy-atom 25,
    atom-chiral 7,
    atom-chiral-def 7,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 2,
    tautomers 2
  }
}