PC-Compound ::= {
  id {
    id cid 239
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13
    },
    element {
      o,
      o,
      n,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      4,
      5,
      5
    },
    aid2 {
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      13,
      6,
      5,
      11,
      12,
      5,
      6,
      7,
      8,
      9,
      10
    },
    order {
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { -20404, 10, -4 },
            { -12993, 10, -4 },
            { 27105, 10, -4 },
            { 2904, 10, -4 },
            { 14105, 10, -4 },
            { -10716, 10, -4 },
            { 3637, 10, -4 },
            { 3667, 10, -4 },
            { 13351, 10, -4 },
            { 1327, 10, -3 },
            { 28099, 10, -4 },
            { 34465, 10, -4 },
            { -2939, 10, -3 }
          },
          y {
            { 9037, 10, -4 },
            { -1248, 10, -3 },
            { 2249, 10, -4 },
            { 6014, 10, -4 },
            { -4344, 10, -4 },
            { -476, 10, -4 },
            { 122, 10, -2 },
            { 12475, 10, -4 },
            { -10905, 10, -4 },
            { -1068, 10, -3 },
            { 7921, 10, -4 },
            { -4788, 10, -4 },
            { 5104, 10, -4 }
          },
          z {
            { 84, 10, -4 },
            { -5, 10, -4 },
            { 54, 10, -4 },
            { -139, 10, -4 },
            { 26, 10, -4 },
            { -21, 10, -4 },
            { -916, 10, -3 },
            { 8686, 10, -4 },
            { -8721, 10, -4 },
            { 8925, 10, -4 },
            { -8355, 10, -4 },
            { -36, 10, -3 },
            { 169, 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 "000000EF00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { -15184, 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 { 25428, 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 {
                "139733 1 9295021158086085414",
                "14390081 3 18273208712176087384",
                "16714656 1 18335422331091414445",
                "20096714 4 18335984185812272993",
                "21040471 1 18338517417684624941",
                "29004967 10 17274829073064254722",
                "5460574 1 9223229645872667748"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 10676, 10, -2 },
                { 306, 10, -2 },
                { 101, 10, -2 },
                { 57, 10, -2 },
                { 137, 10, -2 },
                { 15, 10, -2 },
                { 0, 10, 0 },
                { -3, 10, -1 },
                { -1, 10, -2 },
                { -42, 10, -2 },
                { 0, 10, 0 },
                { 2, 10, -2 },
                { 0, 10, 0 },
                { 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 { 190619, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 692, 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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            6,
            7,
            2,
            4,
            3,
            8
          }
        }
      }
    }
  },
  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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        "1 -0.65",
        "11 0.36",
        "12 0.36",
        "13 0.5",
        "2 -0.57",
        "3 -0.99",
        "4 0.06",
        "5 0.27",
        "6 0.66"
      }
    },
    {
      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 {
        "5",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 cation",
        "1 3 donor",
        "3 1 2 6 anion"
      }
    }
  },
  count {
    heavy-atom 6,
    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
  }
}