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            23,
            26,
            4,
            21,
            6,
            22,
            2,
            7,
            3,
            13,
            12,
            9,
            5,
            15
          }
        }
      }
    }
  },
  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 -0.56",
        "10 -0.68",
        "11 -0.57",
        "12 -0.68",
        "13 -0.68",
        "14 -0.73",
        "15 -0.99",
        "16 -0.99",
        "17 -0.99",
        "18 -0.99",
        "19 0.28",
        "2 -0.56",
        "20 0.28",
        "21 0.3",
        "22 0.28",
        "23 0.27",
        "25 0.56",
        "26 0.56",
        "27 0.28",
        "28 0.27",
        "29 0.28",
        "3 -0.68",
        "30 0.28",
        "31 0.28",
        "32 0.28",
        "33 0.28",
        "34 0.28",
        "35 0.57",
        "36 0.28",
        "37 0.27",
        "38 0.34",
        "4 -0.56",
        "40 0.27",
        "5 -0.56",
        "50 0.37",
        "54 0.36",
        "55 0.36",
        "59 0.4",
        "6 -0.68",
        "66 0.36",
        "67 0.36",
        "69 0.4",
        "7 -0.68",
        "70 0.4",
        "71 0.4",
        "72 0.4",
        "73 0.4",
        "76 0.36",
        "77 0.36",
        "78 0.4",
        "79 0.4",
        "8 -0.68",
        "82 0.36",
        "83 0.36",
        "9 -0.68"
      }
    },
    {
      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 { 146, 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 {
        "33",
        "1 1 acceptor",
        "1 10 acceptor",
        "1 10 donor",
        "1 11 acceptor",
        "1 12 acceptor",
        "1 12 donor",
        "1 13 acceptor",
        "1 13 donor",
        "1 14 donor",
        "1 15 cation",
        "1 15 donor",
        "1 16 cation",
        "1 16 donor",
        "1 17 cation",
        "1 17 donor",
        "1 18 cation",
        "1 18 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 6 donor",
        "1 7 acceptor",
        "1 7 donor",
        "1 8 acceptor",
        "1 8 donor",
        "1 9 acceptor",
        "1 9 donor",
        "6 19 20 21 22 23 24 rings",
        "6 4 25 27 28 30 32 rings",
        "6 5 26 29 31 33 34 rings"
      }
    }
  },
  count {
    heavy-atom 40,
    atom-chiral 16,
    atom-chiral-def 16,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}