PC-Compound ::= {
  id {
    id cid 70639
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18
    },
    element {
      o,
      o,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      8,
      11,
      11,
      11,
      12
    },
    aid2 {
      9,
      10,
      7,
      10,
      11,
      8,
      12,
      13,
      9,
      10,
      14,
      7,
      12,
      8,
      9,
      15,
      16,
      17,
      18
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      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,
        16,
        17,
        18
      },
      conformers {
        {
          x {
            { 7396, 10, -4 },
            { -3044, 10, -3 },
            { -9793, 10, -4 },
            { 23238, 10, -4 },
            { -11385, 10, -4 },
            { 1345, 10, -3 },
            { 4026, 10, -4 },
            { 9792, 10, -4 },
            { 2431, 10, -4 },
            { -18106, 10, -4 },
            { -15551, 10, -4 },
            { 24942, 10, -4 },
            { 30579, 10, -4 },
            { -17349, 10, -4 },
            { -12181, 10, -4 },
            { -1219, 10, -3 },
            { -26475, 10, -4 },
            { 34759, 10, -4 }
          },
          y {
            { 28029, 10, -4 },
            { 1449, 10, -4 },
            { -955, 10, -3 },
            { 2274, 10, -4 },
            { 14388, 10, -4 },
            { -1778, 10, -3 },
            { -7856, 10, -4 },
            { 4588, 10, -4 },
            { 16811, 10, -4 },
            { 1905, 10, -4 },
            { -22922, 10, -4 },
            { -11337, 10, -4 },
            { 9234, 10, -4 },
            { 2262, 10, -3 },
            { -28254, 10, -4 },
            { -28238, 10, -4 },
            { -22557, 10, -4 },
            { -15855, 10, -4 }
          },
          z {
            { -8, 10, -4 },
            { -4, 10, -4 },
            { 2, 10, -4 },
            { -1, 10, -4 },
            { 6, 10, -4 },
            { 1, 10, -4 },
            { 4, 10, -4 },
            { 3, 10, -4 },
            { 2, 10, -4 },
            { 3, 10, -4 },
            { -6, 10, -4 },
            { -2, 10, -4 },
            { -4, 10, -4 },
            { 5, 10, -4 },
            { 8936, 10, -4 },
            { -8961, 10, -4 },
            { 0, 10, 0 },
            { -5, 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 "000113EF00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 186872, 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 { 35636, 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 {
                "12423570 1 17748826310794491228",
                "12524768 44 18271527507083290694",
                "16945 1 18410575106169615877",
                "18185500 45 18410294713572227542",
                "193761 8 18122344846066488615",
                "21040471 1 16969422912168581892",
                "21501502 16 18122063367037488235",
                "2334 1 17834114521470267141",
                "23402539 116 18198887137507085527",
                "23552423 10 18120091933898452335",
                "241688 4 18194965132259632161",
                "2748010 2 18194401082884221133",
                "5084963 1 17770211665831023994",
                "66348 1 18411700971690333426"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 21529, 10, -2 },
                { 318, 10, -2 },
                { 253, 10, -2 },
                { 57, 10, -2 },
                { 58, 10, -2 },
                { 64, 10, -2 },
                { 0, 10, 0 },
                { -84, 10, -2 },
                { 0, 10, 0 },
                { -12, 10, -2 },
                { 0, 10, 0 },
                { -1, 10, -2 },
                { -2, 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 { 469445, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1173, 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 {
        "15",
        "1 -0.57",
        "10 0.69",
        "11 0.3",
        "12 0.04",
        "13 0.27",
        "14 0.37",
        "18 0.15",
        "2 -0.57",
        "3 -0.42",
        "4 0.03",
        "5 -0.49",
        "6 -0.57",
        "7 0.29",
        "8 -0.24",
        "9 0.71"
      }
    },
    {
      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 { 0, 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 {
        "7",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 4 donor",
        "1 5 donor",
        "3 4 6 12 cation",
        "5 4 6 7 8 12 rings",
        "6 3 5 7 8 9 10 rings"
      }
    }
  },
  count {
    heavy-atom 12,
    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 8
  }
}