PC-Compound ::= {
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    id cid 305
  },
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    },
    charge {
      {
        aid 2,
        value 1
      }
    }
  },
  bonds {
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      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
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    order {
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      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
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        11,
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        15,
        16,
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        18,
        19,
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      },
      conformers {
        {
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            { -8815, 10, -4 },
            { 486, 10, -3 },
            { -10018, 10, -4 },
            { -19665, 10, -4 },
            { -10437, 10, -4 },
            { 15636, 10, -4 },
            { 5503, 10, -4 },
            { 5649, 10, -4 },
            { -6981, 10, -4 },
            { -20502, 10, -4 },
            { -3944, 10, -4 },
            { -1861, 10, -3 },
            { -29431, 10, -4 },
            { -1836, 10, -3 },
            { -7933, 10, -4 },
            { -4097, 10, -4 },
            { -20891, 10, -4 },
            { 15343, 10, -4 },
            { 15448, 10, -4 },
            { 29121, 10, -4 }
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          y {
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            { -256, 10, -4 },
            { -6925, 10, -4 },
            { 8116, 10, -4 },
            { -10928, 10, -4 },
            { 8711, 10, -4 },
            { 373, 10, -3 },
            { -12977, 10, -4 },
            { -13696, 10, -4 },
            { 2022, 10, -4 },
            { 11084, 10, -4 },
            { 1716, 10, -3 },
            { -16856, 10, -4 },
            { -6003, 10, -4 },
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          },
          z {
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            { 389, 10, -4 },
            { -12653, 10, -4 },
            { 74, 10, -4 },
            { 12189, 10, -4 },
            { 2, 10, -4 },
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          data {
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                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0000013100000001"
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            {
              urn {
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                name "MMFF94 NoEstat",
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                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
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            {
              urn {
                label "Feature",
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 15223, 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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                "20096714 4 17630338445186228208",
                "21040471 1 17628939840525764097",
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            {
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                source "openeye.com",
                release "2012.01.18"
              },
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            {
              urn {
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
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            {
              urn {
                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
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      data {
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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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        "21 0.4",
        "3 0.5",
        "4 0.5",
        "5 0.5",
        "6 0.5",
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    },
    {
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      },
      value fval { 2, 10, 0 }
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    {
      urn {
        label "Features",
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        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
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        source "openeye.com",
        release "2012.05.21"
      },
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        "1 1 donor",
        "1 2 cation"
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    }
  },
  count {
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    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 1
  }
}