PC-Compound ::= {
  id {
    id cid 70458139
  },
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      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      24,
      25,
      25,
      27,
      28,
      28,
      28,
      29,
      29,
      29
    },
    aid2 {
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      28,
      17,
      27,
      7,
      8,
      11,
      9,
      10,
      13,
      24,
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      9,
      32,
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      10,
      30,
      31,
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      34,
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      12,
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      14,
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      15,
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      25,
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      26,
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      51,
      29,
      53,
      54,
      55,
      56,
      57,
      58
    },
    order {
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      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
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    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
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        4,
        5,
        6,
        7,
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        10,
        11,
        12,
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        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            2,
            10,
            40,
            74,
            71,
            67,
            37,
            72,
            21,
            73,
            12,
            16,
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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 {
        "37",
        "1 -0.33",
        "10 0.37",
        "11 0.27",
        "13 0.1",
        "14 0.06",
        "15 -0.15",
        "16 -0.15",
        "17 0.42",
        "18 -0.15",
        "19 -0.15",
        "2 -0.57",
        "20 0.09",
        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 0.12",
        "25 -0.15",
        "26 0.1",
        "27 0.57",
        "28 0.23",
        "29 0.06",
        "3 -0.57",
        "4 -0.81",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "49 0.15",
        "5 -0.84",
        "50 0.15",
        "51 0.15",
        "52 0.37",
        "6 -0.55",
        "7 0.27",
        "8 0.27",
        "9 0.37"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 102, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "9",
        "1 2 acceptor",
        "1 28 hydrophobe",
        "1 3 acceptor",
        "1 4 cation",
        "1 5 cation",
        "1 6 donor",
        "6 13 15 16 18 19 21 rings",
        "6 20 22 23 24 25 26 rings",
        "6 4 5 7 8 9 10 rings"
      }
    }
  },
  count {
    heavy-atom 29,
    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 6
  }
}