PC-Compound ::= {
  id {
    id cid 164533
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14
    },
    element {
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 2,
        value -1
      },
      {
        aid 4,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      7,
      8
    },
    aid2 {
      8,
      9,
      9,
      10,
      10,
      7,
      8,
      11,
      12,
      9,
      13,
      14,
      10
    },
    order {
      double,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 3886, 10, -4 },
            { -19779, 10, -4 },
            { -31899, 10, -4 },
            { 28576, 10, -4 },
            { 27018, 10, -4 },
            { -38, 10, -3 },
            { -14884, 10, -4 },
            { 7906, 10, -4 },
            { -22914, 10, -4 },
            { 22471, 10, -4 },
            { 4157, 10, -4 },
            { 77, 10, -4 },
            { -20232, 10, -4 },
            { -15143, 10, -4 }
          },
          y {
            { -12477, 10, -4 },
            { 592, 10, -4 },
            { -7001, 10, -4 },
            { -11317, 10, -4 },
            { 11375, 10, -4 },
            { 1151, 10, -3 },
            { 8735, 10, -4 },
            { -1086, 10, -4 },
            { -74, 10, -4 },
            { -256, 10, -4 },
            { 17921, 10, -4 },
            { 16734, 10, -4 },
            { 18275, 10, -4 },
            { 4071, 10, -4 }
          },
          z {
            { 4579, 10, -4 },
            { -14335, 10, -4 },
            { 3465, 10, -4 },
            { -1555, 10, -4 },
            { -302, 10, -3 },
            { 3776, 10, -4 },
            { 7516, 10, -4 },
            { 2671, 10, -4 },
            { -2137, 10, -4 },
            { -959, 10, -4 },
            { 11412, 10, -4 },
            { -5844, 10, -4 },
            { 8352, 10, -4 },
            { 17452, 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 "000282B500000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 105178, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 3565, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
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                "12932764 1 17095523959127071160",
                "14325111 11 18408889533459167120",
                "14390081 3 15574711391542116477",
                "15310529 11 18343866614815782461",
                "20653085 51 16950568731346139053",
                "21293036 1 18187651340041649236",
                "23552423 10 18267590113047175874",
                "29004967 10 18410572890145923897",
                "5084963 1 17603875489575878490"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 17645, 10, -2 },
                { 457, 10, -2 },
                { 119, 10, -2 },
                { 87, 10, -2 },
                { 16, 10, -2 },
                { 7, 10, -2 },
                { -19, 10, -2 },
                { -76, 10, -2 },
                { -48, 10, -2 },
                { 34, 10, -2 },
                { 14, 10, -2 },
                { -42, 10, -2 },
                { 1, 10, -2 },
                { -18, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 344613, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1044, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
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            2,
            12,
            14,
            4,
            10,
            11,
            3,
            7,
            6,
            9,
            8,
            5
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "10",
        "1 -0.57",
        "10 0.95",
        "2 -0.9",
        "3 -0.9",
        "4 -0.9",
        "5 -0.9",
        "6 0.06",
        "7 -0.11",
        "8 0.36",
        "9 0.91"
      }
    },
    {
      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 { 4, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "7",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "3 2 3 9 anion",
        "3 4 5 10 anion"
      }
    }
  },
  count {
    heavy-atom 10,
    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
  }
}