PC-Compound ::= {
  id {
    id cid 240
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14
    },
    element {
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      8
    },
    aid2 {
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      3,
      4,
      8,
      5,
      9,
      6,
      10,
      7,
      11,
      7,
      12,
      13,
      14
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      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
      },
      conformers {
        {
          x {
            { 28466, 10, -4 },
            { 5644, 10, -4 },
            { -3437, 10, -4 },
            { 1013, 10, -4 },
            { -17147, 10, -4 },
            { -12698, 10, -4 },
            { -21777, 10, -4 },
            { 19937, 10, -4 },
            { 16, 10, -4 },
            { 7902, 10, -4 },
            { -24218, 10, -4 },
            { -16308, 10, -4 },
            { -32452, 10, -4 },
            { 22986, 10, -4 }
          },
          y {
            { -387, 10, -3 },
            { 2371, 10, -4 },
            { 1296, 10, -3 },
            { -10787, 10, -4 },
            { 10393, 10, -4 },
            { -13354, 10, -4 },
            { -2764, 10, -4 },
            { 505, 10, -3 },
            { 23267, 10, -4 },
            { -19194, 10, -4 },
            { 18637, 10, -4 },
            { -23599, 10, -4 },
            { -4764, 10, -4 },
            { 15653, 10, -4 }
          },
          z {
            { 2, 10, -4 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 1, 10, -4 },
            { -1, 10, -4 },
            { 0, 10, 0 },
            { -3, 10, -4 },
            { 0, 10, 0 },
            { -1, 10, -4 },
            { 1, 10, -4 },
            { -1, 10, -4 },
            { 0, 10, 0 },
            { -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 "000000F000000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 180728, 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 { 10148, 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 {
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                "18185500 45 18263078975662380655",
                "21040471 1 18338797793165636005",
                "23552423 10 18187929525178951646",
                "29004967 10 16200157598908099156",
                "369184 2 15195566792725449510",
                "5084963 1 18412544318583771616"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 15877, 10, -2 },
                { 312, 10, -2 },
                { 141, 10, -2 },
                { 6, 10, -1 },
                { 161, 10, -2 },
                { 2, 10, -2 },
                { 0, 10, 0 },
                { 14, 10, -2 },
                { 0, 10, 0 },
                { -45, 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 { 329455, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 905, 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 0.15",
        "11 0.15",
        "12 0.15",
        "13 0.15",
        "14 0.06",
        "2 0.09",
        "3 -0.15",
        "4 -0.15",
        "5 -0.15",
        "6 -0.15",
        "7 -0.15",
        "8 0.42",
        "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 {
        "2",
        "1 1 acceptor",
        "6 2 3 4 5 6 7 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
  }
}