PC-Compound ::= {
  id {
    id cid 27982
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13
    },
    element {
      cl,
      p,
      o,
      o,
      o,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      2,
      3,
      4,
      6,
      6,
      6,
      7,
      7
    },
    aid2 {
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      4,
      5,
      6,
      12,
      13,
      7,
      8,
      9,
      10,
      11
    },
    order {
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { -33043, 10, -4 },
            { 1073, 10, -3 },
            { 19613, 10, -4 },
            { 12008, 10, -4 },
            { 13582, 10, -4 },
            { -6134, 10, -4 },
            { -16756, 10, -4 },
            { -7437, 10, -4 },
            { -7114, 10, -4 },
            { -1598, 10, -3 },
            { -15705, 10, -4 },
            { 29393, 10, -4 },
            { 20328, 10, -4 }
          },
          y {
            { 2145, 10, -4 },
            { -727, 10, -4 },
            { 11725, 10, -4 },
            { -22, 10, -3 },
            { -13848, 10, -4 },
            { 5169, 10, -4 },
            { -4245, 10, -4 },
            { 6585, 10, -4 },
            { 15015, 10, -4 },
            { -14077, 10, -4 },
            { -5596, 10, -4 },
            { 11008, 10, -4 },
            { -323, 10, -3 }
          },
          z {
            { 1145, 10, -4 },
            { 553, 10, -4 },
            { 5566, 10, -4 },
            { -15485, 10, -4 },
            { 6967, 10, -4 },
            { 3301, 10, -4 },
            { -2048, 10, -4 },
            { 14091, 10, -4 },
            { -1415, 10, -4 },
            { 2684, 10, -4 },
            { -1285, 10, -3 },
            { 537, 10, -3 },
            { -19716, 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 "00006D4E00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { -268554, 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 { 20333, 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 {
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                "14390081 3 18341893017583084489",
                "21040471 1 18114188595712890771",
                "23552333 60 18201720634864143273",
                "23552449 11 18343014454638916483",
                "24536 1 17203328862448963905",
                "29004967 10 17749107794445506281",
                "3248919 1 17203607069467115737",
                "5460574 1 10665222649206235585",
                "5943 1 16890365878837691638"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 13217, 10, -2 },
                { 391, 10, -2 },
                { 104, 10, -2 },
                { 97, 10, -2 },
                { 343, 10, -2 },
                { 4, 10, -2 },
                { 29, 10, -2 },
                { 39, 10, -2 },
                { -15, 10, -2 },
                { -5, 10, -1 },
                { -21, 10, -2 },
                { -47, 10, -2 },
                { -18, 10, -2 },
                { -6, 10, -2 }
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            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 214796, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 929, 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 {
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            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "13 0.5",
        "2 1.24",
        "3 -0.77",
        "4 -0.77",
        "5 -0.7",
        "7 0.29"
      }
    },
    {
      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 {
        "4",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "4 2 3 4 5 anion"
      }
    }
  },
  count {
    heavy-atom 7,
    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
  }
}