PC-Compound ::= {
  id {
    id cid 340242
  },
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
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    },
    element {
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      n,
      n,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
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    }
  },
  bonds {
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      1,
      2,
      2,
      2,
      3,
      3,
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      4,
      5,
      5,
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    },
    order {
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      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
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        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      conformers {
        {
          x {
            { -22229, 10, -4 },
            { 3694, 10, -4 },
            { 11439, 10, -4 },
            { 24482, 10, -4 },
            { 3264, 10, -4 },
            { -9835, 10, -4 },
            { 11221, 10, -4 },
            { -927, 10, -3 },
            { 23913, 10, -4 },
            { -3668, 10, -3 },
            { 8747, 10, -4 },
            { 32528, 10, -4 },
            { -36658, 10, -4 },
            { -45794, 10, -4 },
            { -36659, 10, -4 }
          },
          y {
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            { -4076, 10, -4 },
            { -15024, 10, -4 },
            { 3944, 10, -4 },
            { 17638, 10, -4 },
            { 12651, 10, -4 },
            { 7219, 10, -4 },
            { -563, 10, -4 },
            { -9202, 10, -4 },
            { -775, 10, -4 },
            { -24045, 10, -4 },
            { -16022, 10, -4 },
            { 555, 10, -3 },
            { -681, 10, -3 },
            { 5515, 10, -4 }
          },
          z {
            { 31, 10, -4 },
            { 68, 10, -4 },
            { -18, 10, -3 },
            { 8, 10, -4 },
            { -33, 10, -4 },
            { -18, 10, -4 },
            { -19, 10, -4 },
            { 8, 10, -4 },
            { 123, 10, -4 },
            { 11, 10, -4 },
            { 3516, 10, -4 },
            { 587, 10, -4 },
            { 8931, 10, -4 },
            { 25, 10, -4 },
            { -8933, 10, -4 }
          },
          data {
            {
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                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0005311200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 346749, 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 { 25749, 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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                "23402655 69 18340474622240510133",
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                "2748010 2 18267300919950742574",
                "29004967 10 18409450318659342075"
              }
            },
            {
              urn {
                label "Shape",
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                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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                { 58, 10, -2 },
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                { 0, 10, 0 },
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                { 6, 10, -2 },
                { -3, 10, -2 },
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            },
            {
              urn {
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                software "PubChem",
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                release "2012.01.18"
              },
              value fval { 384307, 10, -3 }
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            {
              urn {
                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1094, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
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            release "2009.12.11"
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        },
        {
          urn {
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            release "2010.05.05"
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          value ivec {
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        }
      }
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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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        "10 0.23",
        "11 0.4",
        "12 0.06",
        "2 0.46",
        "3 -0.61",
        "4 -0.58",
        "5 -0.34",
        "6 -0.34",
        "7 0.31",
        "8 0.24",
        "9 0.44"
      }
    },
    {
      urn {
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 1, 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 3 donor",
        "4 2 4 5 7 cation",
        "5 2 3 4 7 9 rings",
        "5 2 5 6 7 8 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 4
  }
}