PC-Compound ::= {
  id {
    id cid 11473
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13
    },
    element {
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8
    },
    aid2 {
      2,
      3,
      4,
      5,
      6,
      9,
      7,
      10,
      8,
      11,
      8,
      12,
      13
    },
    order {
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      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 {
            { 26321, 10, -4 },
            { 197, 10, -2 },
            { 6123, 10, -4 },
            { -774, 10, -4 },
            { -774, 10, -4 },
            { -14566, 10, -4 },
            { -14568, 10, -4 },
            { -21463, 10, -4 },
            { 4438, 10, -4 },
            { 4436, 10, -4 },
            { -19937, 10, -4 },
            { -19942, 10, -4 },
            { -32202, 10, -4 }
          },
          y {
            { 2, 10, -4 },
            { 0, 10, 0 },
            { -2, 10, -4 },
            { 12079, 10, -4 },
            { -12082, 10, -4 },
            { 12081, 10, -4 },
            { -12079, 10, -4 },
            { 2, 10, -4 },
            { 21595, 10, -4 },
            { -21598, 10, -4 },
            { 21486, 10, -4 },
            { -21483, 10, -4 },
            { 3, 10, -4 }
          },
          z {
            { 6078, 10, -4 },
            { -4405, 10, -4 },
            { -2358, 10, -4 },
            { -1319, 10, -4 },
            { -1318, 10, -4 },
            { 761, 10, -4 },
            { 761, 10, -4 },
            { 1801, 10, -4 },
            { -2107, 10, -4 },
            { -2105, 10, -4 },
            { 157, 10, -3 },
            { 1572, 10, -4 },
            { 3419, 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 "00002CD100000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 196372, 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 { 5074, 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 {
                "10857977 72 18340761649723678448",
                "16714656 1 18410580586574207455",
                "18185500 45 18262238940188883695",
                "20645464 45 17989481927251390730",
                "21040471 1 18266467498806067533",
                "23552423 10 18043253641849145484",
                "29004967 10 18341622537268827963",
                "369184 2 18411973663590760194",
                "5084963 1 18271534108468798688"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 15379, 10, -2 },
                { 286, 10, -2 },
                { 138, 10, -2 },
                { 67, 10, -2 },
                { 134, 10, -2 },
                { 0, 10, 0 },
                { -1, 10, -2 },
                { 0, 10, 0 },
                { -4, 10, -1 },
                { -53, 10, -2 },
                { 3, 10, -2 },
                { 9, 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 { 319398, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 88, 10, 0 }
            }
          }
        }
      },
      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,
            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 {
        "13",
        "1 -0.16",
        "10 0.15",
        "11 0.15",
        "12 0.15",
        "13 0.15",
        "2 -0.14",
        "3 0.3",
        "4 -0.15",
        "5 -0.15",
        "6 -0.15",
        "7 -0.15",
        "8 -0.15",
        "9 0.15"
      }
    },
    {
      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 { 1, 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 {
        "1",
        "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 1
  }
}