PC-Compound ::= {
  id {
    id cid 236
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17
    },
    element {
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7
    },
    aid2 {
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      17,
      8,
      9,
      6,
      13,
      14,
      9,
      15,
      16,
      7,
      8,
      10,
      9,
      11,
      12
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 4,
      top 7,
      bottom 8,
      below 10,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      conformers {
        {
          x {
            { 6999, 10, -4 },
            { 20189, 10, -4 },
            { -21454, 10, -4 },
            { 17805, 10, -4 },
            { -21032, 10, -4 },
            { 699, 10, -3 },
            { -5175, 10, -4 },
            { 12275, 10, -4 },
            { -16597, 10, -4 },
            { 4822, 10, -4 },
            { -8691, 10, -4 },
            { -2732, 10, -4 },
            { 20355, 10, -4 },
            { 26134, 10, -4 },
            { -17155, 10, -4 },
            { -2866, 10, -3 },
            { 10342, 10, -4 }
          },
          y {
            { -15909, 10, -4 },
            { -9167, 10, -4 },
            { -6099, 10, -4 },
            { 16835, 10, -4 },
            { 1565, 10, -4 },
            { 7437, 10, -4 },
            { 10666, 10, -4 },
            { -6457, 10, -4 },
            { 1129, 10, -4 },
            { 8128, 10, -4 },
            { 20889, 10, -4 },
            { 9867, 10, -4 },
            { 16193, 10, -4 },
            { 14403, 10, -4 },
            { 7905, 10, -4 },
            { -437, 10, -3 },
            { -24881, 10, -4 }
          },
          z {
            { 8957, 10, -4 },
            { -8203, 10, -4 },
            { -10603, 10, -4 },
            { 853, 10, -4 },
            { 11081, 10, -4 },
            { 3906, 10, -4 },
            { -4797, 10, -4 },
            { 74, 10, -3 },
            { -1934, 10, -4 },
            { 14611, 10, -4 },
            { -2946, 10, -4 },
            { -15466, 10, -4 },
            { -8994, 10, -4 },
            { 6199, 10, -4 },
            { 1799, 10, -3 },
            { 1417, 10, -3 },
            { 6824, 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 "000000EC00000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 111714, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 35581, 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 18048307847535900314",
                "21040471 1 18118682368671450160",
                "21922407 69 17417519323976970017",
                "23552333 60 18128798885085369927",
                "23552423 10 18410004429770547813",
                "24536 1 17345736521872819589",
                "29004967 10 18186807958614600921",
                "5084963 1 18197197338643606816"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                { 282, 10, -2 },
                { 147, 10, -2 },
                { 98, 10, -2 },
                { 75, 10, -2 },
                { 12, 10, -2 },
                { -3, 10, -2 },
                { -23, 10, -2 },
                { 26, 10, -2 },
                { -78, 10, -2 },
                { -1, 10, -1 },
                { 3, 10, -1 },
                { -18, 10, -2 },
                { -2, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 301291, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 961, 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 {
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            5,
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            16,
            17,
            1,
            18,
            23,
            4,
            19,
            24,
            22,
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            13,
            7,
            6,
            15,
            20,
            10,
            11,
            12,
            8,
            3,
            14,
            21
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "14",
        "1 -0.65",
        "13 0.36",
        "14 0.36",
        "15 0.37",
        "16 0.37",
        "17 0.5",
        "2 -0.57",
        "3 -0.57",
        "4 -0.99",
        "5 -0.8",
        "6 0.33",
        "7 0.06",
        "8 0.66",
        "9 0.57"
      }
    },
    {
      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 { 3, 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 {
        "7",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 cation",
        "1 4 donor",
        "1 5 donor",
        "3 1 2 8 anion"
      }
    }
  },
  count {
    heavy-atom 9,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}