PC-Compound ::= {
  id {
    id cid 46926120
  },
  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
    },
    element {
      i,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      14,
      14,
      15,
      16,
      16
    },
    aid2 {
      16,
      12,
      13,
      9,
      25,
      11,
      26,
      13,
      27,
      14,
      28,
      15,
      10,
      15,
      24,
      10,
      11,
      17,
      13,
      18,
      12,
      19,
      14,
      20,
      21,
      22,
      23,
      16,
      29,
      30
    },
    order {
      single,
      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
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 3,
      top 11,
      bottom 10,
      below 17,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 8,
      top 13,
      bottom 9,
      below 18,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 4,
      top 9,
      bottom 12,
      below 19,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 2,
      top 11,
      bottom 14,
      below 20,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 2,
      top 5,
      bottom 10,
      below 21,
      parity any,
      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
      },
      conformers {
        {
          x {
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 25369, 10, -4 },
            { 25369, 10, -4 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 6001, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 5135, 10, -3 },
            { 3403, 10, -3 },
            { 48059, 10, -4 },
            { 2866, 10, -3 },
            { 48059, 10, -4 },
            { 5135, 10, -3 },
            { 36584, 10, -4 },
            { 40569, 10, -4 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 25369, 10, -4 },
            { 6538, 10, -3 },
            { 5135, 10, -3 },
            { 4923, 10, -3 },
            { 45244, 10, -4 }
          },
          y {
            { 356, 10, -2 },
            { -94, 10, -2 },
            { 56, 10, -2 },
            { -144, 10, -2 },
            { 56, 10, -2 },
            { -294, 10, -2 },
            { 156, 10, -2 },
            { 156, 10, -2 },
            { 6, 10, -2 },
            { 56, 10, -2 },
            { -94, 10, -2 },
            { -144, 10, -2 },
            { 6, 10, -2 },
            { -244, 10, -2 },
            { 206, 10, -2 },
            { 306, 10, -2 },
            { 68, 10, -2 },
            { 87, 10, -2 },
            { -63, 10, -2 },
            { -175, 10, -2 },
            { 68, 10, -2 },
            { -23323, 10, -4 },
            { -30226, 10, -4 },
            { 187, 10, -2 },
            { 25, 10, -2 },
            { -206, 10, -2 },
            { 25, 10, -2 },
            { -356, 10, -2 },
            { 36426, 10, -4 },
            { 29523, 10, -4 }
          },
          style {
            annotation {
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down,
              wavy
            },
            aid1 {
              9,
              10,
              11,
              12,
              13
            },
            aid2 {
              3,
              8,
              4,
              14,
              5
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.09.21"
      },
      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 { 253, 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 6
    },
    {
      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 5
    },
    {
      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 3
    },
    {
      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 '00000371C0723800000200000000000000000000000000000000240000
000000000000000000001E0030080000083CF38007000802C00600080001101000000000000000
000080080000131002008000074000071600970001F07007000000000000000000000000000000
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 "2-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)te
trahydropyran-3-yl]acetamide"
    },
    {
      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 "2-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3
-oxanyl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)ox
an-3-yl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-[(3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-
3-yl]-2-iodanyl-ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-tetrahyd
ropyran-3-yl]acetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C8H14INO6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15
/h3,5-8,11,13-15H,1-2H2,(H,10,12)/t3-,5-,6-,7-,8?/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "FAQNRQQRXPAZHI-ZQLGFOCFSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -1, 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 { 346986585, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C8H14INO6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 34710433, 10, -5 }
    },
    {
      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)O)NC(=O)CI)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(O1)O)NC(=O)CI)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 { 119, 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 { 346986585, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    atom-chiral 5,
    atom-chiral-def 4,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}