PC-Compound ::= {
  id {
    id cid 25419
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15
    },
    element {
      cl,
      cl,
      p,
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      c,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      4,
      5,
      6,
      7,
      8
    },
    aid2 {
      11,
      11,
      5,
      6,
      9,
      11,
      7,
      8,
      10,
      11,
      12,
      13,
      14,
      15
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { -52, 10, -4 },
            { -49, 10, -3 },
            { -15983, 10, -4 },
            { 15986, 10, -4 },
            { -1492, 10, -3 },
            { -148, 10, -2 },
            { 15342, 10, -4 },
            { 1524, 10, -3 },
            { -28072, 10, -4 },
            { 27777, 10, -4 },
            { -3, 10, -3 },
            { -22626, 10, -4 },
            { -22484, 10, -4 },
            { 23268, 10, -4 },
            { 23144, 10, -4 }
          },
          y {
            { -16491, 10, -4 },
            { -17066, 10, -4 },
            { 2305, 10, -4 },
            { 2168, 10, -4 },
            { 12378, 10, -4 },
            { 12285, 10, -4 },
            { 12438, 10, -4 },
            { 11907, 10, -4 },
            { -6578, 10, -4 },
            { -7116, 10, -4 },
            { -623, 10, -3 },
            { 18023, 10, -4 },
            { 17915, 10, -4 },
            { 17806, 10, -4 },
            { 17188, 10, -4 }
          },
          z {
            { 1464, 10, -3 },
            { -14375, 10, -4 },
            { -11, 10, -4 },
            { -136, 10, -4 },
            { -12619, 10, -4 },
            { 12661, 10, -4 },
            { -12612, 10, -4 },
            { 12755, 10, -4 },
            { 8, 10, -4 },
            { -21, 10, -3 },
            { -1, 10, -2 },
            { -14843, 10, -4 },
            { 14999, 10, -4 },
            { -14751, 10, -4 },
            { 15174, 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 "0000634B00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { -519186, 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 { 40674, 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 12629366697060176590",
                "15775835 57 18410856559645272204",
                "16945 1 18186806867677148274",
                "21028194 46 18411702084097386589",
                "21922407 69 16734946989420767240",
                "5084963 1 18335421265881340262"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 2026, 10, -1 },
                { 3, 10, 0 },
                { 175, 10, -2 },
                { 152, 10, -2 },
                { 1, 10, -2 },
                { 28, 10, -2 },
                { -3, 10, -2 },
                { -43, 10, -2 },
                { 2, 10, -2 },
                { 0, 10, 0 },
                { 4, 10, -2 },
                { 0, 10, 0 },
                { 14, 10, -2 },
                { -1, 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 { 342701, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1372, 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
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "15",
        "1 -0.29",
        "10 -0.7",
        "11 0.58",
        "12 0.5",
        "13 0.5",
        "14 0.5",
        "15 0.5",
        "2 -0.29",
        "3 1.24",
        "4 1.24",
        "5 -0.77",
        "6 -0.77",
        "7 -0.77",
        "8 -0.77",
        "9 -0.7"
      }
    },
    {
      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 { 2, 10, 0 }
    },
    {
      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 {
        "8",
        "1 10 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 acceptor",
        "1 9 acceptor",
        "4 3 5 6 9 anion",
        "4 4 7 8 10 anion"
      }
    }
  },
  count {
    heavy-atom 11,
    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 1
  }
}