PC-Compound ::= {
  id {
    id cid 42641318
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13
    },
    element {
      s,
      n,
      n,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    },
    isotope {
      {
        aid 9,
        value 2
      },
      {
        aid 10,
        value 2
      },
      {
        aid 11,
        value 2
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      5,
      5,
      6,
      6,
      6,
      7
    },
    aid2 {
      4,
      4,
      5,
      6,
      4,
      7,
      12,
      7,
      8,
      9,
      10,
      11,
      13
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { -22487, 10, -4 },
            { 192, 10, -4 },
            { 4218, 10, -4 },
            { -6324, 10, -4 },
            { 13833, 10, -4 },
            { -5615, 10, -4 },
            { 16183, 10, -4 },
            { 20899, 10, -4 },
            { -226, 10, -3 },
            { -2261, 10, -4 },
            { -16523, 10, -4 },
            { 326, 10, -3 },
            { 25566, 10, -4 }
          },
          y {
            { -843, 10, -3 },
            { 791, 10, -3 },
            { -14166, 10, -4 },
            { -471, 10, -3 },
            { 5699, 10, -4 },
            { 21177, 10, -4 },
            { -7479, 10, -4 },
            { 1384, 10, -3 },
            { 26519, 10, -4 },
            { 26518, 10, -4 },
            { 20703, 10, -4 },
            { -24246, 10, -4 },
            { -12766, 10, -4 }
          },
          z {
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { -8939, 10, -4 },
            { 894, 10, -3 },
            { 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 "028AA7A600000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 257066, 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 { 15223, 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 {
                "18185500 45 8284834928982517083",
                "20096714 4 9223230749631913487",
                "21040471 1 9223226351617037890",
                "23552423 10 10226199827735265512",
                "29004967 10 9942434525496346727"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 13794, 10, -2 },
                { 231, 10, -2 },
                { 185, 10, -2 },
                { 61, 10, -2 },
                { 114, 10, -2 },
                { 104, 10, -2 },
                { 0, 10, 0 },
                { -71, 10, -2 },
                { 0, 10, 0 },
                { -11, 10, -2 },
                { 0, 10, 0 },
                { 4, 10, -2 },
                { 0, 10, 0 },
                { 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 { 266306, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 86, 10, 0 }
            }
          }
        }
      },
      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 {
        "10",
        "1 -0.38",
        "12 0.37",
        "13 0.15",
        "2 -0.47",
        "3 -0.54",
        "4 0.5",
        "5 -0.04",
        "6 0.3",
        "7 -0.04",
        "8 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 {
        "3",
        "1 1 acceptor",
        "1 3 donor",
        "5 2 3 4 5 7 rings"
      }
    }
  },
  count {
    heavy-atom 7,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 3,
    covalent-unit 1,
    tautomers 2
  }
}