PC-Compound ::= {
  id {
    id cid 70680616
  },
  atoms {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
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      50,
      51,
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      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60
    },
    element {
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      s,
      f,
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      n,
      n,
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      c,
      c,
      c,
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      c,
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      c,
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      c,
      c,
      c,
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      c,
      c,
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      c,
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      h,
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      h,
      h,
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      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    isotope {
      {
        aid 3,
        value 18
      }
    }
  },
  bonds {
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      1,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
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      7,
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      9,
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      19,
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      20,
      21,
      23,
      23,
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      25,
      25,
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      27,
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      28,
      28,
      29,
      29,
      29,
      30,
      30,
      31,
      32,
      32,
      32
    },
    aid2 {
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      22,
      22,
      23,
      28,
      12,
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      11,
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      21,
      46,
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      26,
      24,
      25,
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      29,
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      50,
      31,
      32,
      51,
      52,
      53,
      54,
      55,
      31,
      56,
      57,
      58,
      59,
      60
    },
    order {
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      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
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      single,
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      single,
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      single,
      single,
      double,
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      single,
      single,
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    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
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        1,
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        3,
        4,
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        6,
        7,
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        10,
        11,
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        22,
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        41,
        42,
        43,
        44,
        45,
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        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.11.26"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.11.26"
          },
          value ivec {
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            192,
            122,
            50,
            221,
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            211,
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            107,
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          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "37",
        "1 -0.29",
        "10 0.37",
        "11 0.37",
        "12 0.28",
        "13 0.28",
        "14 0.1",
        "15 -0.15",
        "16 -0.15",
        "17 0.17",
        "18 0.41",
        "19 0.37",
        "2 -0.08",
        "20 0.51",
        "21 0.17",
        "22 0.43",
        "23 -0.14",
        "24 0.05",
        "25 0.18",
        "26 -0.15",
        "27 0.17",
        "28 0.52",
        "3 -0.34",
        "30 -0.15",
        "31 -0.15",
        "32 0.14",
        "4 -0.56",
        "41 0.15",
        "42 0.15",
        "45 0.4",
        "5 -0.84",
        "50 0.15",
        "56 0.15",
        "57 0.15",
        "6 -0.62",
        "7 -0.87",
        "8 -0.57",
        "9 -0.62"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.9.0",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 102, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.3",
        software "OEShape",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "12",
        "1 29 hydrophobe",
        "1 4 acceptor",
        "1 5 cation",
        "1 6 acceptor",
        "1 7 cation",
        "1 7 donor",
        "1 8 acceptor",
        "1 9 acceptor",
        "5 2 8 22 23 24 rings",
        "6 4 5 10 11 12 13 rings",
        "6 6 14 15 16 17 18 rings",
        "6 9 21 26 27 30 31 rings"
      }
    }
  },
  count {
    heavy-atom 32,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 1,
    covalent-unit 1,
    tautomers 2
  }
}