PC-Compounds ::= {
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        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.57",
          "10 0.33",
          "11 -0.18",
          "12 -0.33",
          "13 0.06",
          "16 -0.14",
          "17 0.57",
          "18 -0.15",
          "19 0.57",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.12",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 -0.15",
          "32 0.08",
          "33 -0.15",
          "34 -0.15",
          "35 0.28",
          "4 -0.81",
          "46 0.27",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.03",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.24",
          "7 0.45",
          "8 0.32",
          "9 0.27"
        }
      },
      {
        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 { 54, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 5 donor",
          "5 5 11 12 14 18 rings",
          "5 6 10 13 17 19 rings",
          "6 14 18 20 21 25 26 rings",
          "6 16 22 23 27 28 29 rings",
          "6 24 30 31 32 33 34 rings",
          "6 4 7 8 9 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}