PC-Compound ::= {
  id {
    id cid 10442
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13
    },
    element {
      o,
      o,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      5,
      5
    },
    aid2 {
      4,
      12,
      5,
      13,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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 {
            { 2397, 10, -3 },
            { -24038, 10, -4 },
            { 43, 10, -4 },
            { 12616, 10, -4 },
            { -1259, 10, -3 },
            { 8, 10, -3 },
            { 58, 10, -4 },
            { 12974, 10, -4 },
            { 13089, 10, -4 },
            { -12996, 10, -4 },
            { -13108, 10, -4 },
            { 31837, 10, -4 },
            { -23609, 10, -4 }
          },
          y {
            { 3414, 10, -4 },
            { 3366, 10, -4 },
            { 3406, 10, -4 },
            { -513, 10, -3 },
            { -5057, 10, -4 },
            { 10223, 10, -4 },
            { 1002, 10, -3 },
            { -11431, 10, -4 },
            { -11513, 10, -4 },
            { -11513, 10, -4 },
            { -11393, 10, -4 },
            { -2299, 10, -4 },
            { 8827, 10, -4 }
          },
          z {
            { 52, 10, -4 },
            { 61, 10, -4 },
            { -113, 10, -4 },
            { 9, 10, -4 },
            { -9, 10, -4 },
            { 849, 10, -3 },
            { -8871, 10, -4 },
            { 8953, 10, -4 },
            { -8871, 10, -4 },
            { 8823, 10, -4 },
            { -8917, 10, -4 },
            { 129, 10, -4 },
            { 8096, 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 "000028CA00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 13923, 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 { 20297, 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 {
                "139733 1 9295288339353573735",
                "14390081 3 18201716279751779400",
                "16714656 1 18412265034103562037",
                "20096714 4 18410855490208776616",
                "29004967 10 16443068283153132200",
                "5460574 1 9295291642283664131"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 9116, 10, -2 },
                { 315, 10, -2 },
                { 76, 10, -2 },
                { 58, 10, -2 },
                { 2, 10, -2 },
                { 6, 10, -2 },
                { 0, 10, 0 },
                { -36, 10, -2 },
                { 1, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 2, 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 { 152307, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 625, 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,
            6,
            5,
            4,
            2,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "6",
        "1 -0.68",
        "12 0.4",
        "13 0.4",
        "2 -0.68",
        "4 0.28",
        "5 0.28"
      }
    },
    {
      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 { 2, 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 1 acceptor",
        "1 1 donor",
        "1 2 acceptor",
        "1 2 donor"
      }
    }
  },
  count {
    heavy-atom 5,
    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
  }
}