PC-Compound ::= {
  id {
    id cid 98849
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16
    },
    element {
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 1,
        value -1
      },
      {
        aid 4,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      9,
      10
    },
    aid2 {
      4,
      4,
      5,
      10,
      6,
      7,
      9,
      7,
      8,
      11,
      10,
      12,
      13,
      14,
      15,
      16
    },
    order {
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      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,
        14,
        15,
        16
      },
      conformers {
        {
          x {
            { 28589, 10, -4 },
            { 22963, 10, -4 },
            { -20841, 10, -4 },
            { 19895, 10, -4 },
            { -16905, 10, -4 },
            { 6173, 10, -4 },
            { -3663, 10, -4 },
            { 2518, 10, -4 },
            { -27728, 10, -4 },
            { -11001, 10, -4 },
            { -1288, 10, -4 },
            { 9749, 10, -4 },
            { -26993, 10, -4 },
            { -37617, 10, -4 },
            { -26989, 10, -4 },
            { -14379, 10, -4 }
          },
          y {
            { 6271, 10, -4 },
            { -14949, 10, -4 },
            { 8042, 10, -4 },
            { -278, 10, -3 },
            { -4892, 10, -4 },
            { 858, 10, -4 },
            { -897, 10, -3 },
            { 14274, 10, -4 },
            { -15167, 10, -4 },
            { 17313, 10, -4 },
            { -19564, 10, -4 },
            { 22363, 10, -4 },
            { -21451, 10, -4 },
            { -10466, 10, -4 },
            { -21495, 10, -4 },
            { 27624, 10, -4 }
          },
          z {
            { 19, 10, -4 },
            { -3, 10, -4 },
            { 2, 10, -4 },
            { 0, 10, 0 },
            { -5, 10, -4 },
            { -14, 10, -4 },
            { -13, 10, -4 },
            { -5, 10, -4 },
            { 17, 10, -4 },
            { 1, 10, -4 },
            { -12, 10, -4 },
            { -2, 10, -4 },
            { 895, 10, -3 },
            { 2, 10, -4 },
            { -8884, 10, -4 },
            { 8, 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 "0001822100000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 273983, 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 { 25453, 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 {
                "10857977 72 18340475772410816128",
                "12897270 3 18410856572793729932",
                "14128692 85 18267871759891039797",
                "16945 1 18266741461826929125",
                "193761 8 14663579756772967108",
                "19973954 147 18339644443099823892",
                "20871998 184 18201720643559806631",
                "20871998 22 18269570466822963607",
                "21040471 1 18050567335399087077",
                "23552423 10 18260270711501768814",
                "241688 4 18408882953780409393",
                "2748010 2 18411698759792706143",
                "29004967 10 18337955700360450498",
                "369184 2 18410572842690202433"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 18409, 10, -2 },
                { 372, 10, -2 },
                { 178, 10, -2 },
                { 58, 10, -2 },
                { 81, 10, -2 },
                { 27, 10, -2 },
                { 0, 10, 0 },
                { -136, 10, -2 },
                { 0, 10, 0 },
                { -4, 10, -1 },
                { 0, 10, 0 },
                { -6, 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 { 382635, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1055, 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 {
        "13",
        "1 -0.52",
        "10 0.16",
        "11 0.15",
        "12 0.15",
        "16 0.15",
        "2 -0.52",
        "3 -0.62",
        "4 0.91",
        "5 0.17",
        "6 0.13",
        "7 -0.15",
        "8 -0.15",
        "9 0.14"
      }
    },
    {
      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 {
        "5",
        "1 1 acceptor",
        "1 1 anion",
        "1 2 acceptor",
        "1 3 acceptor",
        "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 1
  }
}