PC-Compound ::= {
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            436,
            22,
            278,
            649,
            596,
            692,
            47,
            206,
            485,
            508,
            513,
            64,
            92,
            457,
            504,
            2,
            90,
            231,
            201,
            224,
            569,
            32,
            42,
            193,
            502,
            681,
            99,
            247,
            350,
            17,
            149,
            70,
            161,
            557,
            259,
            305,
            442,
            522,
            112,
            345,
            648,
            49,
            145,
            8,
            283,
            107,
            527,
            371,
            552,
            659,
            472,
            370,
            212,
            39,
            80,
            424,
            19,
            93,
            482,
            514,
            48,
            391,
            404,
            431,
            45,
            84,
            251,
            119,
            127,
            595,
            440,
            50,
            601,
            59,
            562,
            7,
            282,
            301,
            439,
            495,
            106,
            36,
            37,
            418,
            639,
            87,
            102,
            467,
            4,
            71,
            519,
            534,
            6,
            96,
            295,
            398,
            56,
            696,
            20,
            141,
            153,
            28,
            142,
            390,
            173,
            34,
            73,
            360,
            341,
            388,
            27,
            88,
            338,
            21,
            23,
            182,
            58,
            176,
            471,
            468,
            29,
            575
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "55",
        "1 -0.18",
        "10 0.57",
        "11 0.35",
        "12 -0.14",
        "13 0.57",
        "14 0.12",
        "15 -0.14",
        "17 0.44",
        "18 -0.15",
        "19 -0.15",
        "2 -0.18",
        "20 -0.15",
        "21 0.18",
        "22 0.18",
        "23 -0.14",
        "24 0.09",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 0.54",
        "29 0.08",
        "3 -0.57",
        "30 -0.15",
        "31 0.3",
        "33 0.3",
        "34 -0.15",
        "35 -0.15",
        "36 0.14",
        "37 0.08",
        "39 -0.14",
        "4 -0.36",
        "40 0.28",
        "41 -0.15",
        "42 -0.15",
        "43 -0.06",
        "44 -0.06",
        "45 0.28",
        "5 -0.57",
        "51 0.15",
        "52 0.15",
        "53 0.15",
        "54 0.15",
        "55 0.15",
        "56 0.15",
        "57 0.15",
        "6 -0.36",
        "64 0.15",
        "65 0.15",
        "7 -0.75",
        "74 0.15",
        "75 0.15",
        "76 0.15",
        "77 0.15",
        "8 -0.48",
        "9 -0.66"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 124, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "10",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 anion",
        "5 8 11 12 13 14 rings",
        "6 10 39 41 42 43 44 rings",
        "6 12 14 18 19 22 25 rings",
        "6 15 20 21 24 26 27 rings",
        "6 23 29 30 34 35 37 rings"
      }
    }
  },
  count {
    heavy-atom 45,
    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 1
  }
}