PC-Compound ::= {
  id {
    id cid 70726
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15
    },
    element {
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
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      6
    },
    aid2 {
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      7,
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      5,
      6,
      9,
      10,
      7,
      11,
      12,
      8,
      13,
      14
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      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,
        14,
        15
      },
      conformers {
        {
          x {
            { -2305, 10, -3 },
            { 23047, 10, -4 },
            { -1, 10, -4 },
            { 2, 10, -4 },
            { -12404, 10, -4 },
            { 12407, 10, -4 },
            { -12516, 10, -4 },
            { 12515, 10, -4 },
            { 3, 10, -4 },
            { 1, 10, -4 },
            { -12944, 10, -4 },
            { -21348, 10, -4 },
            { 2135, 10, -3 },
            { 12949, 10, -4 },
            { -2, 10, -4 }
          },
          y {
            { -10404, 10, -4 },
            { -10407, 10, -4 },
            { -10087, 10, -4 },
            { 17255, 10, -4 },
            { 10883, 10, -4 },
            { 10881, 10, -4 },
            { -406, 10, -3 },
            { -4061, 10, -4 },
            { 28031, 10, -4 },
            { 15877, 10, -4 },
            { 12754, 10, -4 },
            { 15149, 10, -4 },
            { 15145, 10, -4 },
            { 12753, 10, -4 },
            { -20168, 10, -4 }
          },
          z {
            { 345, 10, -4 },
            { 345, 10, -4 },
            { 624, 10, -4 },
            { 3654, 10, -4 },
            { -2334, 10, -4 },
            { -2333, 10, -4 },
            { -15, 10, -3 },
            { -151, 10, -4 },
            { 1695, 10, -4 },
            { 14539, 10, -4 },
            { -13117, 10, -4 },
            { 2334, 10, -4 },
            { 2336, 10, -4 },
            { -13116, 10, -4 },
            { 1924, 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 "0001144600000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 91035, 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 { 20297, 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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                "18185500 45 18263082106772641274",
                "21040471 1 16969704975302922821",
                "23552423 10 18260271819682368046",
                "29004967 10 18191308380055687313"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 14792, 10, -2 },
                { 25, 10, -1 },
                { 168, 10, -2 },
                { 62, 10, -2 },
                { 0, 10, 0 },
                { 46, 10, -2 },
                { 0, 10, 0 },
                { -99, 10, -2 },
                { 6, 10, -2 },
                { 0, 10, 0 },
                { -9, 10, -2 },
                { 0, 10, 0 },
                { 8, 10, -2 },
                { 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 { 29577, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 863, 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 {
        "8",
        "1 -0.57",
        "15 0.37",
        "2 -0.57",
        "3 -0.49",
        "5 0.06",
        "6 0.06",
        "7 0.57",
        "8 0.57"
      }
    },
    {
      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 { 8, 10, -1 }
    },
    {
      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 1 acceptor",
        "1 2 acceptor",
        "1 3 donor",
        "6 3 4 5 6 7 8 rings"
      }
    }
  },
  count {
    heavy-atom 8,
    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
  }
}