PC-Compound ::= {
  id {
    id cid 6560
  },
  atoms {
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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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      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
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      1,
      2,
      2,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
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    aid2 {
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      5,
      6,
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    },
    order {
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      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      conformers {
        {
          x {
            { 19594, 10, -4 },
            { -4504, 10, -4 },
            { 7828, 10, -4 },
            { -5784, 10, -4 },
            { -17133, 10, -4 },
            { -3371, 10, -4 },
            { 8604, 10, -4 },
            { 7368, 10, -4 },
            { -14652, 10, -4 },
            { -6678, 10, -4 },
            { 2919, 10, -4 },
            { -2596, 10, -3 },
            { -16455, 10, -4 },
            { -18724, 10, -4 },
            { 27132, 10, -4 }
          },
          y {
            { 117, 10, -4 },
            { -5, 10, -4 },
            { -6763, 10, -4 },
            { 145, 10, -2 },
            { -785, 10, -3 },
            { 176, 10, -4 },
            { -17134, 10, -4 },
            { -6727, 10, -4 },
            { 19218, 10, -4 },
            { 15073, 10, -4 },
            { 20423, 10, -4 },
            { -325, 10, -3 },
            { -18143, 10, -4 },
            { -8217, 10, -4 },
            { -4505, 10, -4 }
          },
          z {
            { 1234, 10, -4 },
            { 3254, 10, -4 },
            { -2805, 10, -4 },
            { -1446, 10, -4 },
            { -237, 10, -4 },
            { 14168, 10, -4 },
            { 623, 10, -4 },
            { -13749, 10, -4 },
            { 2923, 10, -4 },
            { -12347, 10, -4 },
            { 1559, 10, -4 },
            { 4329, 10, -4 },
            { 344, 10, -3 },
            { -11068, 10, -4 },
            { -2812, 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 "000019A000000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 2864, 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 { 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 {
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                "20096714 4 17760651364972269816",
                "21015797 1 9799105453779510699",
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                "29004967 10 18336553827477865403",
                "5943 1 11715247229715935033"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 9703, 10, -2 },
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                { 127, 10, -2 },
                { 64, 10, -2 },
                { 51, 10, -2 },
                { 48, 10, -2 },
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                { -1, 10, -1 },
                { -3, 10, -2 },
                { 0, 10, 0 },
                { 5, 10, -2 }
              }
            },
            {
              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 { 163658, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 67, 10, 0 }
            }
          }
        }
      },
      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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          }
        }
      }
    }
  },
  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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        "3 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 { 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 1 donor",
        "3 2 4 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 1
  }
}