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            48,
            4,
            25,
            37,
            38,
            9,
            10,
            71,
            15,
            92,
            17,
            22,
            85,
            7,
            65,
            23,
            90,
            135,
            6,
            16,
            75,
            5
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "51",
        "1 -0.08",
        "10 -0.57",
        "11 -0.81",
        "12 -0.73",
        "13 -0.57",
        "14 -0.49",
        "15 0.06",
        "16 0.27",
        "2 -0.34",
        "21 0.57",
        "22 0.27",
        "23 0.27",
        "26 0.18",
        "29 -0.14",
        "3 -0.34",
        "30 0.44",
        "31 0.08",
        "32 -0.14",
        "33 0.44",
        "34 -0.15",
        "35 -0.15",
        "36 -0.14",
        "37 -0.14",
        "38 -0.15",
        "39 1.16",
        "4 -0.34",
        "40 1.16",
        "41 0.78",
        "42 0.42",
        "43 -0.14",
        "44 -0.15",
        "45 -0.15",
        "46 -0.15",
        "47 -0.15",
        "48 -0.15",
        "5 -0.34",
        "6 -0.34",
        "7 -0.34",
        "72 0.37",
        "75 0.15",
        "76 0.15",
        "77 0.15",
        "78 0.37",
        "79 0.15",
        "8 -0.57",
        "82 0.15",
        "83 0.15",
        "84 0.15",
        "85 0.15",
        "86 0.15",
        "9 -0.43"
      }
    },
    {
      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 { 162, 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 {
        "11",
        "1 10 acceptor",
        "1 11 cation",
        "1 12 donor",
        "1 14 donor",
        "1 8 acceptor",
        "3 20 27 28 hydrophobe",
        "5 1 13 29 31 33 rings",
        "5 15 16 17 18 19 rings",
        "6 11 22 23 24 25 26 rings",
        "6 32 34 35 36 37 38 rings",
        "6 43 44 45 46 47 48 rings"
      }
    }
  },
  count {
    heavy-atom 48,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}