PC-Compound ::= {
  id {
    id cid 6579
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10
    },
    element {
      o,
      n,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      4,
      4,
      5,
      5
    },
    aid2 {
      3,
      3,
      7,
      8,
      4,
      5,
      6,
      9,
      10
    },
    order {
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10
      },
      conformers {
        {
          x {
            { -6119, 10, -4 },
            { -15884, 10, -4 },
            { -5159, 10, -4 },
            { 7845, 10, -4 },
            { 19318, 10, -4 },
            { 7929, 10, -4 },
            { -14856, 10, -4 },
            { -25388, 10, -4 },
            { 28793, 10, -4 },
            { 19647, 10, -4 }
          },
          y {
            { -12994, 10, -4 },
            { 7844, 10, -4 },
            { -771, 10, -4 },
            { 6387, 10, -4 },
            { -466, 10, -4 },
            { 17231, 10, -4 },
            { 17945, 10, -4 },
            { 4287, 10, -4 },
            { 4821, 10, -4 },
            { -11304, 10, -4 }
          },
          z {
            { 1, 10, -4 },
            { 1, 10, -4 },
            { -3, 10, -4 },
            { 0, 10, 0 },
            { 1, 10, -4 },
            { 0, 10, 0 },
            { 2, 10, -4 },
            { 4, 10, -4 },
            { 2, 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 "000019B300000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 67225, 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 {
                "139733 1 9221861857723858658",
                "16714656 1 18261962851354395964",
                "20096714 4 18408323272054383440",
                "21015797 1 9653093603703087349",
                "21040471 1 18338517443443944160",
                "5460574 1 9295287244300592960",
                "5943 1 8921411208777645639"
              }
            },
            {
              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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                { 208, 10, -2 },
                { 104, 10, -2 },
                { 58, 10, -2 },
                { 55, 10, -2 },
                { 22, 10, -2 },
                { 0, 10, 0 },
                { -24, 10, -2 },
                { 0, 10, 0 },
                { -28, 10, -2 },
                { 0, 10, 0 },
                { 4, 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 { 166203, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 591, 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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            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 {
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        "1 -0.57",
        "10 0.15",
        "2 -0.8",
        "3 0.62",
        "4 -0.14",
        "5 -0.3",
        "6 0.15",
        "7 0.37",
        "8 0.37",
        "9 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 { 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 {
        "3",
        "1 1 acceptor",
        "1 2 donor",
        "1 5 hydrophobe"
      }
    }
  },
  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 2
  }
}