PC-Compound ::= {
  id {
    id cid 4096
  },
  atoms {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15
    },
    element {
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      o,
      o,
      n,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      1,
      2,
      2,
      2,
      3,
      5,
      5,
      6,
      6,
      6,
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    },
    order {
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      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 2,
      above 1,
      top 3,
      bottom 4,
      below 5,
      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
      },
      conformers {
        {
          x {
            { 14095, 10, -4 },
            { -3111, 10, -4 },
            { -9811, 10, -4 },
            { 1007, 10, -4 },
            { -14216, 10, -4 },
            { 25636, 10, -4 },
            { -13601, 10, -4 },
            { -11308, 10, -4 },
            { -2338, 10, -3 },
            { 34835, 10, -4 },
            { 21177, 10, -4 },
            { 28058, 10, -4 },
            { -19668, 10, -4 },
            { -19514, 10, -4 },
            { -4711, 10, -4 }
          },
          y {
            { 64, 10, -4 },
            { -5624, 10, -4 },
            { 7547, 10, -4 },
            { -15453, 10, -4 },
            { -11495, 10, -4 },
            { 6303, 10, -4 },
            { 18659, 10, -4 },
            { -19393, 10, -4 },
            { -13985, 10, -4 },
            { 9634, 10, -4 },
            { 14734, 10, -4 },
            { -1586, 10, -4 },
            { 15458, 10, -4 },
            { 25473, 10, -4 },
            { 2394, 10, -3 }
          },
          z {
            { 10296, 10, -4 },
            { -517, 10, -4 },
            { -7371, 10, -4 },
            { -11209, 10, -4 },
            { 10317, 10, -4 },
            { -2083, 10, -4 },
            { 567, 10, -4 },
            { 16063, 10, -4 },
            { 6618, 10, -4 },
            { 2786, 10, -4 },
            { -7417, 10, -4 },
            { -9246, 10, -4 },
            { 9072, 10, -4 },
            { -5601, 10, -4 },
            { 4089, 10, -4 }
          },
          data {
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              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0000100000000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 20404, 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 { 0, 10, 0 }
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            {
              urn {
                label "Fingerprint",
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                software "PubChem",
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            },
            {
              urn {
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                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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            },
            {
              urn {
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                software "PubChem",
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              },
              value fval { 210766, 10, -3 }
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            {
              urn {
                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 984, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
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          value fval { 4, 10, -1 }
        },
        {
          urn {
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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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        "2 1.49",
        "3 -0.55",
        "4 -0.7",
        "5 -0.99",
        "6 0.23",
        "7 0.28",
        "8 0.36",
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      }
    },
    {
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        label "Count",
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
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      },
      value fval { 2, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
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        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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    }
  },
  count {
    heavy-atom 7,
    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
  }
}