PC-Compound ::= {
  id {
    id cid 72
  },
  atoms {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17
    },
    element {
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
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      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      8,
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    },
    aid2 {
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      6,
      8,
      11,
      7,
      12,
      9,
      10,
      13,
      10,
      14
    },
    order {
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      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      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,
        17
      },
      conformers {
        {
          x {
            { -2202, 10, -3 },
            { -31994, 10, -4 },
            { 30463, 10, -4 },
            { 2887, 10, -3 },
            { 8998, 10, -4 },
            { 228, 10, -4 },
            { -13552, 10, -4 },
            { 399, 10, -3 },
            { -18558, 10, -4 },
            { -9788, 10, -4 },
            { 23364, 10, -4 },
            { 3994, 10, -4 },
            { 10458, 10, -4 },
            { -13559, 10, -4 },
            { -31157, 10, -4 },
            { -33599, 10, -4 },
            { 40136, 10, -4 }
          },
          y {
            { 18803, 10, -4 },
            { -7136, 10, -4 },
            { -9893, 10, -4 },
            { 12781, 10, -4 },
            { -54, 10, -3 },
            { 10307, 10, -4 },
            { 8134, 10, -4 },
            { -13559, 10, -4 },
            { -4886, 10, -4 },
            { -15733, 10, -4 },
            { 1723, 10, -4 },
            { 20508, 10, -4 },
            { -22288, 10, -4 },
            { -25926, 10, -4 },
            { 15456, 10, -4 },
            { -16729, 10, -4 },
            { -8258, 10, -4 }
          },
          z {
            { 9, 10, -4 },
            { 4, 10, -4 },
            { 21, 10, -4 },
            { -3, 10, -4 },
            { -12, 10, -4 },
            { -6, 10, -4 },
            { 1, 10, -4 },
            { -1, 10, -3 },
            { 2, 10, -4 },
            { -3, 10, -4 },
            { -2, 10, -4 },
            { -3, 10, -4 },
            { -12, 10, -4 },
            { -1, 10, -4 },
            { 14, 10, -4 },
            { 3, 10, -4 },
            { 33, 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 "0000004800000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 286331, 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 { 30508, 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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                "12897270 3 18410291414984505855",
                "12932764 1 17561077042540958214",
                "13380535 76 18194679268264006191",
                "14325111 11 18410575067668014436",
                "16945 1 18338797939104723367",
                "193761 8 17906452121806557059",
                "19973954 147 18410857668058070932",
                "20871998 184 18129105700211345943",
                "21040471 1 18338798914115034084",
                "23402655 69 18196635334511613901",
                "23552423 10 18333170557343035926",
                "2748010 2 18339081488582254237",
                "369184 2 18342455962840410370",
                "5084963 1 18272652337590515546"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 2029, 10, -1 },
                { 424, 10, -2 },
                { 17, 10, -1 },
                { 58, 10, -2 },
                { 119, 10, -2 },
                { 16, 10, -2 },
                { 0, 10, 0 },
                { 25, 10, -2 },
                { 0, 10, 0 },
                { -41, 10, -2 },
                { 0, 10, 0 },
                { -1, 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 { 431298, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1133, 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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            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "17",
        "1 -0.53",
        "10 -0.15",
        "11 0.63",
        "12 0.15",
        "13 0.15",
        "14 0.15",
        "15 0.45",
        "16 0.45",
        "17 0.5",
        "2 -0.53",
        "3 -0.65",
        "4 -0.57",
        "5 0.09",
        "6 -0.15",
        "7 0.08",
        "8 -0.15",
        "9 0.08"
      }
    },
    {
      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 {
        "6",
        "1 1 donor",
        "1 2 donor",
        "1 3 acceptor",
        "1 4 acceptor",
        "3 3 4 11 anion",
        "6 5 6 7 8 9 10 rings"
      }
    }
  },
  count {
    heavy-atom 11,
    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 12
  }
}