PC-Compound ::= {
  id {
    id cid 6251
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12
    },
    aid2 {
      7,
      21,
      8,
      22,
      9,
      23,
      10,
      24,
      11,
      25,
      12,
      26,
      8,
      9,
      13,
      10,
      14,
      11,
      15,
      12,
      16,
      17,
      18,
      19,
      20
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 1,
      top 8,
      bottom 9,
      below 13,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 2,
      top 7,
      bottom 10,
      below 14,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 3,
      top 7,
      bottom 11,
      below 15,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 4,
      top 8,
      bottom 12,
      below 16,
      parity clockwise,
      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,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      conformers {
        {
          x {
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            { -5157, 10, -4 },
            { 20667, 10, -4 },
            { -20654, 10, -4 },
            { 43613, 10, -4 },
            { -43721, 10, -4 },
            { 6071, 10, -4 },
            { -6047, 10, -4 },
            { 19649, 10, -4 },
            { -19614, 10, -4 },
            { 31762, 10, -4 },
            { -31735, 10, -4 },
            { 5532, 10, -4 },
            { -5591, 10, -4 },
            { 20388, 10, -4 },
            { -20253, 10, -4 },
            { 3201, 10, -3 },
            { 319, 10, -2 },
            { -3191, 10, -3 },
            { -31844, 10, -4 },
            { 6781, 10, -4 },
            { -6726, 10, -4 },
            { 14878, 10, -4 },
            { -20136, 10, -4 },
            { 43348, 10, -4 },
            { -43698, 10, -4 }
          },
          y {
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            { -13358, 10, -4 },
            { -10186, 10, -4 },
            { 1031, 10, -3 },
            { -1186, 10, -4 },
            { 102, 10, -3 },
            { 4748, 10, -4 },
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            { -6693, 10, -4 },
            { 11123, 10, -4 },
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            { -9551, 10, -4 },
            { 9595, 10, -4 },
            { 13426, 10, -4 },
            { 12728, 10, -4 },
            { -133, 10, -2 },
            { -12845, 10, -4 },
            { 7909, 10, -4 },
            { -801, 10, -3 },
            { -17939, 10, -4 },
            { 4178, 10, -4 },
            { -6503, 10, -4 },
            { 6793, 10, -4 }
          },
          z {
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            { -11294, 10, -4 },
            { 12058, 10, -4 },
            { 11961, 10, -4 },
            { -185, 10, -4 },
            { -138, 10, -4 },
            { 24, 10, -4 },
            { 35, 10, -4 },
            { -37, 10, -4 },
            { -78, 10, -4 },
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            { 8242, 10, -4 },
            { -9531, 10, -4 },
            { -19291, 10, -4 },
            { -19259, 10, -4 },
            { 11145, 10, -4 },
            { 19492, 10, -4 },
            { 7954, 10, -4 },
            { -7963, 10, -4 }
          },
          data {
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0000186B00000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 276641, 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 { 60928, 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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                "14993402 34 18410573998036359774",
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                "190213 19 18410294722436319330",
                "20201158 50 16225765207528629336",
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                "5084963 1 18407760352455766633",
                "57812782 119 15770057228628787236"
              }
            },
            {
              urn {
                label "Shape",
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                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                { 3, 10, -2 },
                { 0, 10, 0 },
                { -4, 10, -2 },
                { -1, 10, -2 },
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            },
            {
              urn {
                label "Shape",
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                datatype double,
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                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 397123, 10, -3 }
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            {
              urn {
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                source "openeye.com",
                release "2012.11.26"
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          }
        }
      },
      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 "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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        "11 0.28",
        "12 0.28",
        "2 -0.68",
        "21 0.4",
        "22 0.4",
        "23 0.4",
        "24 0.4",
        "25 0.4",
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        "4 -0.68",
        "5 -0.68",
        "6 -0.68",
        "7 0.28",
        "8 0.28",
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    },
    {
      urn {
        label "Count",
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        datatype double,
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 5, 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"
      },
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        "1 2 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "1 5 donor",
        "1 6 acceptor",
        "1 6 donor"
      }
    }
  },
  count {
    heavy-atom 12,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}