PC-Compound ::= {
  id {
    id cid 122499
  },
  atoms {
    aid {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17
    },
    element {
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      6,
      7,
      7,
      8,
      8,
      9,
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      9,
      10
    },
    aid2 {
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      6,
      17,
      5,
      6,
      7,
      9,
      8,
      10,
      11,
      10,
      12,
      13,
      14,
      15,
      16
    },
    order {
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      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,
        16,
        17
      },
      conformers {
        {
          x {
            { 11218, 10, -4 },
            { 21299, 10, -4 },
            { 2232, 10, -3 },
            { 1564, 10, -4 },
            { -12425, 10, -4 },
            { 7992, 10, -4 },
            { -196, 10, -2 },
            { 561, 10, -4 },
            { -19539, 10, -4 },
            { -13388, 10, -4 },
            { -30495, 10, -4 },
            { 5095, 10, -4 },
            { -12552, 10, -4 },
            { -25856, 10, -4 },
            { -25838, 10, -4 },
            { -19773, 10, -4 },
            { 31436, 10, -4 }
          },
          y {
            { 14968, 10, -4 },
            { -5768, 10, -4 },
            { 7548, 10, -4 },
            { 563, 10, -3 },
            { 7166, 10, -4 },
            { -7593, 10, -4 },
            { -4936, 10, -4 },
            { -19545, 10, -4 },
            { 20243, 10, -4 },
            { -17712, 10, -4 },
            { -4615, 10, -4 },
            { -29375, 10, -4 },
            { 28665, 10, -4 },
            { 21116, 10, -4 },
            { 21119, 10, -4 },
            { -26538, 10, -4 },
            { 1198, 10, -3 }
          },
          z {
            { -4, 10, -4 },
            { 3, 10, -4 },
            { 1, 10, -4 },
            { -1, 10, -4 },
            { -1, 10, -4 },
            { -1, 10, -4 },
            { -2, 10, -4 },
            { 1, 10, -4 },
            { 4, 10, -4 },
            { 0, 10, 0 },
            { -2, 10, -4 },
            { 2, 10, -4 },
            { -5, 10, -4 },
            { -8895, 10, -4 },
            { 8915, 10, -4 },
            { 1, 10, -4 },
            { 1, 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 "0001DE8300000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 240705, 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 { 20478, 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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                "18185500 45 17690281933573471231",
                "193761 8 18338797797645472967",
                "21040471 1 18338798905540956228",
                "23552423 10 18116432742163853854",
                "23559900 14 18127421051847345902",
                "241688 4 18051129499463053939",
                "2748010 2 18338801087320987263",
                "5084963 1 18202565085495545843",
                "66348 1 18410008832001132797"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 19085, 10, -2 },
                { 272, 10, -2 },
                { 221, 10, -2 },
                { 59, 10, -2 },
                { 26, 10, -2 },
                { 31, 10, -2 },
                { 0, 10, 0 },
                { -89, 10, -2 },
                { 0, 10, 0 },
                { -6, 10, -1 },
                { 0, 10, 0 },
                { -5, 10, -2 },
                { 2, 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 { 413308, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1044, 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 {
            1
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "14",
        "1 -0.71",
        "10 -0.15",
        "11 0.15",
        "12 0.15",
        "16 0.15",
        "17 0.27",
        "2 -0.71",
        "3 0.57",
        "4 0.29",
        "5 -0.14",
        "6 0.29",
        "7 -0.15",
        "8 -0.15",
        "9 0.14"
      }
    },
    {
      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 { 0, 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 {
        "4",
        "1 1 acceptor",
        "1 2 acceptor",
        "5 1 2 3 4 6 rings",
        "6 4 5 6 7 8 10 rings"
      }
    }
  },
  count {
    heavy-atom 10,
    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
  }
}