PC-Compound ::= {
  id {
    id cid 100581
  },
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
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    },
    element {
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      o,
      o,
      o,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      2,
      2,
      2,
      2,
      3,
      6,
      6,
      6,
      7,
      7,
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    aid2 {
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    },
    order {
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      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
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        computed,
        units-angstroms
      },
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      conformers {
        {
          x {
            { 31778, 10, -4 },
            { 476, 10, -3 },
            { -9495, 10, -4 },
            { 6715, 10, -4 },
            { 5963, 10, -4 },
            { -21526, 10, -4 },
            { 15093, 10, -4 },
            { -33288, 10, -4 },
            { -21595, 10, -4 },
            { -22125, 10, -4 },
            { 12419, 10, -4 },
            { 13923, 10, -4 },
            { -42747, 10, -4 },
            { -33236, 10, -4 },
            { -32712, 10, -4 }
          },
          y {
            { 5605, 10, -4 },
            { -3556, 10, -4 },
            { 4423, 10, -4 },
            { -8951, 10, -4 },
            { -11756, 10, -4 },
            { -3012, 10, -4 },
            { 10755, 10, -4 },
            { 6493, 10, -4 },
            { -8347, 10, -4 },
            { -10318, 10, -4 },
            { 18139, 10, -4 },
            { 14789, 10, -4 },
            { 1079, 10, -4 },
            { 11994, 10, -4 },
            { 1394, 10, -3 }
          },
          z {
            { -637, 10, -4 },
            { 63, 10, -4 },
            { 524, 10, -4 },
            { -13245, 10, -4 },
            { 11952, 10, -4 },
            { -665, 10, -4 },
            { 1967, 10, -4 },
            { 42, 10, -4 },
            { -10227, 10, -4 },
            { 7469, 10, -4 },
            { -5618, 10, -4 },
            { 12043, 10, -4 },
            { -845, 10, -4 },
            { 951, 10, -3 },
            { -7965, 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 "000188E500000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1483, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 10165, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
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                "21293036 1 14620792716960363821",
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                "5084963 1 18337389456241206384"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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                { 111, 10, -2 },
                { 91, 10, -2 },
                { 145, 10, -2 },
                { 4, 10, -2 },
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            },
            {
              urn {
                label "Shape",
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 257446, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1046, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
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            4,
            2,
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            3,
            5,
            6,
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          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "2 1.38",
        "3 -0.46",
        "4 -0.65",
        "5 -0.65",
        "6 0.28",
        "7 0.4"
      }
    },
    {
      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 { 3, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "2",
        "1 4 acceptor",
        "1 5 acceptor"
      }
    }
  },
  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
  }
}