PC-Compound ::= {
  id {
    id cid 1549521
  },
  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,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
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      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
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    },
    aid2 {
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      4,
      6,
      5,
      10,
      7,
      12,
      8,
      11,
      13,
      9,
      14,
      15
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 6,
      ltop 3,
      lbottom 11,
      right 8,
      rtop 14,
      rbottom 9,
      parity opposite,
      type planar
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      conformers {
        {
          x {
            { 11454, 10, -4 },
            { -3994, 10, -3 },
            { 759, 10, -3 },
            { 18562, 10, -4 },
            { 29897, 10, -4 },
            { -6025, 10, -4 },
            { 25042, 10, -4 },
            { -1638, 10, -3 },
            { -30199, 10, -4 },
            { 18508, 10, -4 },
            { -8122, 10, -4 },
            { 40301, 10, -4 },
            { 29698, 10, -4 },
            { -15066, 10, -4 },
            { -31265, 10, -4 }
          },
          y {
            { -1017, 10, -3 },
            { -4204, 10, -4 },
            { 2857, 10, -4 },
            { 1115, 10, -3 },
            { 2674, 10, -4 },
            { 6668, 10, -4 },
            { -10194, 10, -4 },
            { -2007, 10, -4 },
            { 3226, 10, -4 },
            { 21963, 10, -4 },
            { 17343, 10, -4 },
            { 558, 10, -3 },
            { -19942, 10, -4 },
            { -12765, 10, -4 },
            { 142, 10, -2 }
          },
          z {
            { -118, 10, -4 },
            { 168, 10, -4 },
            { -77, 10, -4 },
            { 89, 10, -4 },
            { 154, 10, -4 },
            { -214, 10, -4 },
            { 22, 10, -4 },
            { -1, 10, -3 },
            { -13, 10, -4 },
            { 152, 10, -4 },
            { -401, 10, -4 },
            { 279, 10, -4 },
            { 8, 10, -4 },
            { 217, 10, -4 },
            { -194, 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 "0017A4D100000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 72997, 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"
              },
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                "12932764 1 17417801846994486925",
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                "20645477 70 18337947892622051111",
                "20871998 22 17984425131615739998",
                "23402655 69 18411694375121882925",
                "29004967 10 18335141973112103928",
                "3248919 1 17385733490853445409"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 17348, 10, -2 },
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                { 105, 10, -2 },
                { 6, 10, -1 },
                { 464, 10, -2 },
                { 2, 10, -2 },
                { 0, 10, 0 },
                { 63, 10, -2 },
                { 4, 10, -2 },
                { -56, 10, -2 },
                { 0, 10, 0 },
                { -3, 10, -2 },
                { -2, 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 { 356853, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1008, 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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            7,
            8,
            3,
            4,
            5,
            6
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "15",
        "1 -0.28",
        "10 0.15",
        "11 0.15",
        "12 0.15",
        "13 0.15",
        "14 0.15",
        "15 0.06",
        "2 -0.57",
        "3 0.09",
        "4 -0.15",
        "5 -0.15",
        "6 -0.11",
        "7 -0.01",
        "8 -0.14",
        "9 0.5"
      }
    },
    {
      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 { 2, 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 acceptor",
        "5 1 3 4 5 7 rings"
      }
    }
  },
  count {
    heavy-atom 9,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}