PC-Compound ::= {
  id {
    id cid 790
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14
    },
    element {
      o,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      9,
      10
    },
    aid2 {
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      6,
      9,
      11,
      7,
      10,
      12,
      7,
      9,
      8,
      10,
      7,
      8,
      13,
      14
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      conformers {
        {
          x {
            { -17504, 10, -4 },
            { 12179, 10, -4 },
            { -658, 10, -4 },
            { 20816, 10, -4 },
            { -20264, 10, -4 },
            { 1533, 10, -4 },
            { 7203, 10, -4 },
            { -12651, 10, -4 },
            { 23536, 10, -4 },
            { -1419, 10, -3 },
            { 11816, 10, -4 },
            { 2795, 10, -4 },
            { 33405, 10, -4 },
            { -20241, 10, -4 }
          },
          y {
            { 19036, 10, -4 },
            { 13753, 10, -4 },
            { -18236, 10, -4 },
            { -6881, 10, -4 },
            { -3911, 10, -4 },
            { 5197, 10, -4 },
            { -7322, 10, -4 },
            { 7783, 10, -4 },
            { 6023, 10, -4 },
            { -15444, 10, -4 },
            { 23862, 10, -4 },
            { -27774, 10, -4 },
            { 10428, 10, -4 },
            { -24655, 10, -4 }
          },
          z {
            { 2, 10, -4 },
            { -1, 10, -4 },
            { 3, 10, -4 },
            { 1, 10, -4 },
            { -5, 10, -4 },
            { 2, 10, -4 },
            { 2, 10, -4 },
            { 2, 10, -4 },
            { -4, 10, -4 },
            { -2, 10, -4 },
            { -3, 10, -4 },
            { 1, 10, -4 },
            { -6, 10, -4 },
            { -6, 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 "0000031600000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 170795, 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 { 35674, 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 14440123839807243382",
                "16945 1 18338517546596992806",
                "18185500 45 17834114525638646966",
                "21040471 1 18338798905614841728",
                "23552423 10 18188492492328131382",
                "241688 4 18051128395608960123",
                "2748010 2 18339082562339928398",
                "29004967 10 17902796597504485778",
                "5084963 1 18202283614824339010"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 18, 10, 1 },
                { 28, 10, -1 },
                { 184, 10, -2 },
                { 57, 10, -2 },
                { 7, 10, -1 },
                { 8, 10, -2 },
                { 0, 10, 0 },
                { 25, 10, -2 },
                { 0, 10, 0 },
                { -68, 10, -2 },
                { 0, 10, 0 },
                { 1, 10, -2 },
                { -1, 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 { 400396, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 962, 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 {
        "14",
        "1 -0.57",
        "10 0.44",
        "11 0.27",
        "12 0.4",
        "13 0.15",
        "14 0.06",
        "2 0.03",
        "3 -0.53",
        "4 -0.57",
        "5 -0.66",
        "6 -0.24",
        "7 0.31",
        "8 0.87",
        "9 0.04"
      }
    },
    {
      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 donor",
        "1 3 donor",
        "1 5 donor",
        "3 2 4 9 cation",
        "5 2 4 6 7 9 rings",
        "6 3 5 6 7 8 10 rings"
      }
    }
  },
  count {
    heavy-atom 10,
    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
  }
}