PC-Compounds ::= {
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              298,
              220,
              42,
              233,
              81,
              51,
              86,
              45,
              239,
              30,
              275,
              115,
              229,
              170,
              250,
              110,
              185,
              136,
              53,
              153,
              71,
              294,
              241,
              37,
              308,
              140,
              88,
              301,
              132,
              231,
              21,
              70,
              242,
              129,
              234,
              35,
              100,
              125,
              41,
              150,
              19,
              187,
              270,
              260,
              145,
              146,
              190,
              112,
              11,
              173,
              291,
              196,
              184,
              254,
              33,
              55,
              149,
              148,
              200,
              101,
              68,
              17,
              164,
              27,
              96,
              261,
              66,
              75,
              215,
              52
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "64",
          "1 1.51",
          "10 -0.68",
          "11 -0.55",
          "12 -0.54",
          "13 -0.77",
          "14 -0.77",
          "15 -0.7",
          "16 -0.77",
          "17 -0.77",
          "18 -0.7",
          "19 -0.7",
          "2 1.51",
          "20 -0.65",
          "21 -0.57",
          "22 0.05",
          "23 -0.21",
          "24 -0.57",
          "25 -0.57",
          "26 -0.62",
          "27 -0.9",
          "28 0.28",
          "29 0.28",
          "3 1.51",
          "30 0.54",
          "31 0.28",
          "32 0.28",
          "33 0.28",
          "34 0.28",
          "35 0.77",
          "36 0.28",
          "37 0.28",
          "38 0.11",
          "39 0.04",
          "4 -0.56",
          "40 0.23",
          "41 0.21",
          "42 0.21",
          "43 0.09",
          "44 0.41",
          "45 -0.15",
          "46 -0.15",
          "47 0.47",
          "48 0.63",
          "5 -0.56",
          "6 -0.55",
          "61 0.4",
          "62 0.15",
          "63 0.4",
          "64 0.4",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.5",
          "7 -0.68",
          "70 0.5",
          "71 0.15",
          "72 0.5",
          "73 0.4",
          "74 0.4",
          "75 0.5",
          "76 0.5",
          "8 -0.55",
          "9 -0.68"
        }
      },
      {
        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 { 15, 10, 0 }
      },
      {
        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 {
          "29",
          "1 10 acceptor",
          "1 10 donor",
          "1 13 acceptor",
          "1 14 acceptor",
          "1 15 acceptor",
          "1 16 acceptor",
          "1 17 acceptor",
          "1 18 acceptor",
          "1 19 acceptor",
          "1 20 acceptor",
          "1 21 acceptor",
          "1 27 cation",
          "1 27 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "1 9 acceptor",
          "1 9 donor",
          "3 20 21 48 anion",
          "3 22 24 39 cation",
          "3 22 25 38 cation",
          "3 25 26 47 cation",
          "4 1 13 14 15 anion",
          "5 22 24 38 39 40 rings",
          "5 4 28 29 30 31 rings",
          "5 5 32 33 34 35 rings",
          "6 23 41 42 43 45 46 rings",
          "6 25 26 38 40 44 47 rings"
        }
      }
    },
    count {
      heavy-atom 48,
      atom-chiral 8,
      atom-chiral-def 8,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}