PC-Compound ::= {
  id {
    id cid 4644
  },
  atoms {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15
    },
    element {
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      o,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
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      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
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    },
    aid2 {
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      13,
      9,
      14,
      10,
      11,
      15,
      8,
      11,
      8,
      9,
      10,
      12
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      conformers {
        {
          x {
            { -3211, 10, -4 },
            { -29108, 10, -4 },
            { 17703, 10, -4 },
            { 26714, 10, -4 },
            { -16213, 10, -4 },
            { -6483, 10, -4 },
            { 7039, 10, -4 },
            { 5225, 10, -4 },
            { 20382, 10, -4 },
            { -43, 10, -2 },
            { -17749, 10, -4 },
            { 26252, 10, -4 },
            { 19991, 10, -4 },
            { 3641, 10, -3 },
            { -24798, 10, -4 }
          },
          y {
            { -26932, 10, -4 },
            { 11329, 10, -4 },
            { 15076, 10, -4 },
            { 514, 10, -3 },
            { -7521, 10, -4 },
            { 14661, 10, -4 },
            { -5661, 10, -4 },
            { 9178, 10, -4 },
            { -7042, 10, -4 },
            { -14756, 10, -4 },
            { 6528, 10, -4 },
            { -16083, 10, -4 },
            { 24903, 10, -4 },
            { 623, 10, -3 },
            { -12962, 10, -4 }
          },
          z {
            { -91, 10, -4 },
            { 138, 10, -4 },
            { -227, 10, -4 },
            { 207, 10, -4 },
            { -23, 10, -4 },
            { -55, 10, -4 },
            { 5, 10, -3 },
            { -9, 10, -3 },
            { 98, 10, -4 },
            { -39, 10, -4 },
            { 32, 10, -4 },
            { -73, 10, -4 },
            { 444, 10, -4 },
            { -2424, 10, -4 },
            { -24, 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 "0000122400000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 507469, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 4245, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
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                "18185500 45 17259063420362068814",
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                "20871998 184 18056486285669678014",
                "21040471 1 18410856594152599684",
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                "23559900 14 18270975622194881932",
                "241688 4 16825308810461060915",
                "2748010 2 18410015441945310391",
                "5084963 1 18130784508226620296",
                "528886 8 18411132502746219337"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                { 315, 10, -2 },
                { 208, 10, -2 },
                { 56, 10, -2 },
                { 31, 10, -2 },
                { 11, 10, -1 },
                { 0, 10, 0 },
                { -121, 10, -2 },
                { 2, 10, -2 },
                { 2, 10, -1 },
                { -1, 10, -2 },
                { -1, 10, -2 },
                { 1, 10, -2 },
                { -1, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 427333, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1032, 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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        }
      }
    }
  },
  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 0.62",
        "11 0.84",
        "12 0.15",
        "13 0.4",
        "14 0.4",
        "15 0.37",
        "2 -0.57",
        "3 -0.45",
        "4 -0.5",
        "5 -0.49",
        "6 -0.66",
        "7 0.03",
        "8 0.49",
        "9 -0.05"
      }
    },
    {
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        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 {
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        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 donor",
        "1 4 donor",
        "1 5 donor",
        "1 6 donor",
        "5 3 4 7 8 9 rings",
        "6 5 6 7 8 10 11 rings"
      }
    }
  },
  count {
    heavy-atom 11,
    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 25
  }
}