PC-Compound ::= {
  id {
    id cid 1023
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13
    },
    element {
      p,
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      2,
      2,
      4,
      5,
      6,
      7
    },
    aid2 {
      3,
      4,
      5,
      8,
      3,
      6,
      7,
      9,
      10,
      11,
      12,
      13
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      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 {
            { 14687, 10, -4 },
            { -14686, 10, -4 },
            { -1, 10, -4 },
            { 24586, 10, -4 },
            { 16268, 10, -4 },
            { -24585, 10, -4 },
            { -1627, 10, -3 },
            { 16894, 10, -4 },
            { -16893, 10, -4 },
            { 34234, 10, -4 },
            { 24188, 10, -4 },
            { -34233, 10, -4 },
            { -24193, 10, -4 }
          },
          y {
            { 811, 10, -4 },
            { -811, 10, -4 },
            { 2, 10, -4 },
            { -302, 10, -4 },
            { -13525, 10, -4 },
            { 307, 10, -4 },
            { 13525, 10, -4 },
            { 1276, 10, -3 },
            { -12766, 10, -4 },
            { 818, 10, -4 },
            { -15187, 10, -4 },
            { -811, 10, -4 },
            { 15186, 10, -4 }
          },
          z {
            { -4, 10, -4 },
            { -3, 10, -4 },
            { -6693, 10, -4 },
            { -12731, 10, -4 },
            { 7288, 10, -4 },
            { -1273, 10, -3 },
            { 7292, 10, -4 },
            { 8793, 10, -4 },
            { 8787, 10, -4 },
            { -11356, 10, -4 },
            { 12832, 10, -4 },
            { -11356, 10, -4 },
            { 12831, 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 "000003FF00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { -556655, 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 { 4067, 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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                "21040471 1 17749378256962565591",
                "23552423 10 16988844981645316263",
                "24536 1 18260266356204321185",
                "5084963 1 17895199947282908658"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                { 349, 10, -2 },
                { 123, 10, -2 },
                { 117, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 22, 10, -2 },
                { 0, 10, 0 },
                { 63, 10, -2 },
                { 0, 10, 0 },
                { -53, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 8, 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 { 25752, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1028, 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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          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "13",
        "1 1.51",
        "10 0.5",
        "11 0.5",
        "12 0.5",
        "13 0.5",
        "2 1.51",
        "3 -0.54",
        "4 -0.77",
        "5 -0.77",
        "6 -0.77",
        "7 -0.77",
        "8 -0.7",
        "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 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 acceptor",
        "1 9 acceptor",
        "4 1 4 5 8 anion",
        "4 2 6 7 9 anion"
      }
    }
  },
  count {
    heavy-atom 9,
    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
  }
}