PC-Compound ::= {
  id {
    id cid 3485
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15
    },
    element {
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      7
    },
    aid2 {
      6,
      7,
      4,
      5,
      8,
      9,
      6,
      10,
      11,
      7,
      12,
      13,
      14,
      15
    },
    order {
      double,
      double,
      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,
        14,
        15
      },
      conformers {
        {
          x {
            { -25643, 10, -4 },
            { 25894, 10, -4 },
            { -101, 10, -4 },
            { -12765, 10, -4 },
            { 12616, 10, -4 },
            { -25361, 10, -4 },
            { 2536, 10, -3 },
            { -134, 10, -4 },
            { -87, 10, -4 },
            { -12999, 10, -4 },
            { -13083, 10, -4 },
            { 12866, 10, -4 },
            { 12868, 10, -4 },
            { -34754, 10, -4 },
            { 34641, 10, -4 }
          },
          y {
            { -11122, 10, -4 },
            { -11006, 10, -4 },
            { 93, 10, -3 },
            { 9464, 10, -4 },
            { 9357, 10, -4 },
            { 1137, 10, -4 },
            { 1241, 10, -4 },
            { -5383, 10, -4 },
            { -5968, 10, -4 },
            { 1562, 10, -3 },
            { 16128, 10, -4 },
            { 15575, 10, -4 },
            { 16015, 10, -4 },
            { 6932, 10, -4 },
            { 7209, 10, -4 }
          },
          z {
            { -6, 10, -4 },
            { -144, 10, -4 },
            { 188, 10, -4 },
            { -148, 10, -4 },
            { -7, 10, -3 },
            { 39, 10, -4 },
            { 141, 10, -4 },
            { 9168, 10, -4 },
            { -835, 10, -3 },
            { -9202, 10, -4 },
            { 8538, 10, -4 },
            { -9086, 10, -4 },
            { 8628, 10, -4 },
            { 135, 10, -4 },
            { 451, 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 "00000D9D00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 15598, 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 { 10149, 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 {
                "14325111 11 18410573989472961088",
                "23552423 10 18187366536243699053",
                "29004967 10 17561084691782903288",
                "5460574 1 9295290542835515272"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 13232, 10, -2 },
                { 457, 10, -2 },
                { 113, 10, -2 },
                { 59, 10, -2 },
                { 6, 10, -2 },
                { 1, 10, -1 },
                { 0, 10, 0 },
                { 128, 10, -2 },
                { 0, 10, 0 },
                { -1, 10, -2 },
                { 1, 10, -2 },
                { 0, 10, 0 },
                { -3, 10, -2 },
                { 1, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 236598, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 845, 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"
          },
          value ivec {
            1,
            12,
            5,
            11,
            10,
            8,
            4,
            9,
            7,
            13,
            3,
            2,
            6
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "8",
        "1 -0.57",
        "14 0.06",
        "15 0.06",
        "2 -0.57",
        "4 0.06",
        "5 0.06",
        "6 0.45",
        "7 0.45"
      }
    },
    {
      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 { 4, 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 1 acceptor",
        "1 2 acceptor"
      }
    }
  },
  count {
    heavy-atom 7,
    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 3
  }
}