PC-Compound ::= {
  id {
    id cid 9210
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16
    },
    element {
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      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
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      1,
      2,
      2,
      3,
      3,
      3,
      4,
      5,
      5,
      6,
      6,
      7,
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    },
    aid2 {
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      4,
      5,
      8,
      6,
      7,
      11,
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      12,
      9,
      14,
      13,
      15,
      16
    },
    order {
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      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,
        16
      },
      conformers {
        {
          x {
            { 11893, 10, -4 },
            { 24241, 10, -4 },
            { 71, 10, -4 },
            { 308, 10, -4 },
            { -12104, 10, -4 },
            { -11899, 10, -4 },
            { -24154, 10, -4 },
            { 12461, 10, -4 },
            { -24047, 10, -4 },
            { 23229, 10, -4 },
            { -12234, 10, -4 },
            { -12091, 10, -4 },
            { 13283, 10, -4 },
            { -33576, 10, -4 },
            { -33409, 10, -4 },
            { 32527, 10, -4 }
          },
          y {
            { 13888, 10, -4 },
            { -6805, 10, -4 },
            { -6979, 10, -4 },
            { 7065, 10, -4 },
            { -14006, 10, -4 },
            { 13771, 10, -4 },
            { -705, 10, -3 },
            { -13323, 10, -4 },
            { 6854, 10, -4 },
            { 6585, 10, -4 },
            { -24879, 10, -4 },
            { 24654, 10, -4 },
            { -24153, 10, -4 },
            { -12444, 10, -4 },
            { 12362, 10, -4 },
            { 12142, 10, -4 }
          },
          z {
            { -1, 10, -4 },
            { -1, 10, -4 },
            { 1, 10, -4 },
            { 1, 10, -4 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { -1, 10, -4 },
            { -1, 10, -4 },
            { 2, 10, -4 },
            { 0, 10, 0 },
            { -1, 10, -4 },
            { -2, 10, -4 },
            { 0, 10, 0 },
            { -1, 10, -4 },
            { 0, 10, 0 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "000023FA00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 282327, 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 { 20329, 10, -3 }
            },
            {
              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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                "16945 1 18410855460186210055",
                "18185500 45 18339078310364594231",
                "19973954 147 18410858762995026629",
                "21040471 1 18410855434416471236",
                "23402655 69 18268412561431780917",
                "23552423 10 18261113005943382262",
                "241688 4 18408039615308139705",
                "2748010 2 18410575114748949157",
                "29004967 10 18334861644532900274",
                "369184 2 18410571786286483691",
                "5084963 1 18344145886437197731",
                "528886 8 18411414016393368963"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 19583, 10, -2 },
                { 343, 10, -2 },
                { 163, 10, -2 },
                { 6, 10, -1 },
                { 17, 10, -2 },
                { 1, 10, -2 },
                { 0, 10, 0 },
                { -1, 10, -2 },
                { 0, 10, 0 },
                { -6, 10, -2 },
                { 0, 10, 0 },
                { -3, 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 { 431707, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1026, 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 -0.62",
        "10 0.47",
        "11 0.15",
        "12 0.15",
        "13 0.15",
        "14 0.15",
        "15 0.15",
        "16 0.15",
        "2 -0.62",
        "4 0.31",
        "5 -0.15",
        "6 -0.15",
        "7 -0.15",
        "8 0.16",
        "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 { 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 {
        "4",
        "1 2 acceptor",
        "3 1 2 10 cation",
        "6 1 2 3 4 8 10 rings",
        "6 3 4 5 6 7 9 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 1
  }
}