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              30,
              110,
              65,
              37,
              94,
              85,
              4,
              81,
              32,
              16,
              92,
              75,
              33,
              115,
              3,
              88,
              59,
              24,
              43,
              18,
              70,
              35,
              25,
              1,
              7,
              5,
              20
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 1.45",
          "10 -0.84",
          "12 0.28",
          "13 0.3",
          "14 0.36",
          "16 0.3",
          "17 0.28",
          "19 0.54",
          "2 -0.56",
          "21 0.28",
          "24 0.28",
          "25 0.09",
          "26 0.36",
          "27 0.08",
          "28 -0.01",
          "29 -0.15",
          "3 -0.36",
          "31 -0.15",
          "32 0.1",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.14",
          "39 0.37",
          "4 -0.68",
          "40 0.37",
          "41 0.14",
          "5 -0.57",
          "6 -0.65",
          "69 0.15",
          "7 -0.65",
          "73 0.15",
          "74 0.4",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 -0.66",
          "9 -0.85"
        }
      },
      {
        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 { 92, 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 {
          "10",
          "1 10 cation",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "6 25 27 29 31 32 35 rings",
          "6 28 33 34 36 37 38 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}