PC-Compound ::= {
  id {
    id cid 25022239
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20
    },
    element {
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      9,
      9,
      9,
      10,
      10,
      10
    },
    aid2 {
      7,
      11,
      8,
      11,
      12,
      8,
      11,
      12,
      12,
      19,
      20,
      8,
      9,
      10,
      13,
      14,
      15,
      16,
      17,
      18
    },
    order {
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      conformers {
        {
          x {
            { -1174, 10, -3 },
            { -4869, 10, -4 },
            { 8711, 10, -4 },
            { 29174, 10, -4 },
            { 6274, 10, -4 },
            { 22612, 10, -4 },
            { -17025, 10, -4 },
            { -4664, 10, -4 },
            { -25187, 10, -4 },
            { -2522, 10, -3 },
            { 1922, 10, -4 },
            { 20013, 10, -4 },
            { -33472, 10, -4 },
            { -19052, 10, -4 },
            { -29268, 10, -4 },
            { -33507, 10, -4 },
            { -29304, 10, -4 },
            { -19108, 10, -4 },
            { 15262, 10, -4 },
            { 32151, 10, -4 }
          },
          y {
            { 13328, 10, -4 },
            { -20834, 10, -4 },
            { 23154, 10, -4 },
            { 4768, 10, -4 },
            { -73, 10, -4 },
            { -17053, 10, -4 },
            { 28, 10, -4 },
            { -8604, 10, -4 },
            { -2087, 10, -4 },
            { -21, 10, -2 },
            { 12962, 10, -4 },
            { -3488, 10, -4 },
            { 5061, 10, -4 },
            { -464, 10, -4 },
            { -12235, 10, -4 },
            { 5048, 10, -4 },
            { -12247, 10, -4 },
            { -486, 10, -4 },
            { -24033, 10, -4 },
            { -20512, 10, -4 }
          },
          z {
            { -8, 10, -4 },
            { -24, 10, -4 },
            { -6, 10, -4 },
            { -2, 10, -4 },
            { -5, 10, -4 },
            { 19, 10, -4 },
            { 5, 10, -4 },
            { -6, 10, -4 },
            { 12669, 10, -4 },
            { -12636, 10, -4 },
            { -5, 10, -4 },
            { -1, 10, -4 },
            { 13205, 10, -4 },
            { 21609, 10, -4 },
            { 13187, 10, -4 },
            { -13158, 10, -4 },
            { -13133, 10, -4 },
            { -21593, 10, -4 },
            { 23, 10, -4 },
            { 28, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "017DCF1F00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 251634, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 30451, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "12423570 1 17702961244293831589",
                "12524768 44 18342742901221464366",
                "14128692 85 17701799180751820471",
                "15310529 11 16805605905751878420",
                "16945 1 18338517542280965476",
                "193761 8 17834394901103723270",
                "23552423 10 18119808272688371044",
                "241688 4 18196927781989899288",
                "2748010 2 18266176132598795532",
                "29004967 10 18334583442405671744",
                "369184 2 18272367538240539379",
                "5084963 1 18131342038226648091",
                "528886 8 18411413986560674009",
                "63268167 104 18341888597755508825"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 21352, 10, -2 },
                { 362, 10, -2 },
                { 184, 10, -2 },
                { 88, 10, -2 },
                { 71, 10, -2 },
                { 22, 10, -2 },
                { 0, 10, 0 },
                { -5, 10, -1 },
                { 0, 10, 0 },
                { 68, 10, -2 },
                { 0, 10, 0 },
                { -79, 10, -2 },
                { -6, 10, -2 },
                { 0, 10, 0 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 445663, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1228, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 4, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
            1,
            2,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "12",
        "1 -0.43",
        "11 0.78",
        "12 0.69",
        "19 0.37",
        "2 -0.57",
        "20 0.37",
        "3 -0.57",
        "4 -0.57",
        "5 -0.18",
        "6 -0.8",
        "7 0.34",
        "8 0.57"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 16, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "6",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 6 donor",
        "3 7 9 10 hydrophobe",
        "5 1 5 7 8 11 rings"
      }
    }
  },
  count {
    heavy-atom 12,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}