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            30,
            37,
            57,
            84,
            54,
            6,
            71,
            11,
            41,
            95,
            45,
            92,
            98,
            88,
            31,
            5,
            91,
            68,
            74,
            3,
            108,
            81,
            76,
            29,
            2,
            59,
            7,
            28,
            9,
            63,
            49,
            73,
            47,
            43,
            89,
            93,
            67,
            25,
            97,
            51
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "60",
        "1 -0.56",
        "10 0.3",
        "11 0.27",
        "12 0.3",
        "14 -0.24",
        "15 0.71",
        "16 -0.05",
        "17 0.42",
        "18 0.05",
        "2 -0.57",
        "20 -0.14",
        "21 -0.15",
        "22 0.28",
        "24 0.41",
        "25 0.27",
        "26 0.26",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.68",
        "30 -0.15",
        "31 -0.14",
        "32 -0.15",
        "33 -0.15",
        "34 -0.15",
        "35 -0.15",
        "36 -0.15",
        "37 -0.15",
        "38 -0.15",
        "39 -0.15",
        "4 -0.17",
        "40 0.08",
        "41 0.08",
        "42 -0.15",
        "43 -0.15",
        "44 -0.15",
        "45 -0.15",
        "46 -0.15",
        "5 -0.66",
        "6 -0.81",
        "7 0.05",
        "72 0.15",
        "73 0.15",
        "74 0.15",
        "75 0.15",
        "76 0.15",
        "77 0.15",
        "78 0.15",
        "79 0.15",
        "80 0.4",
        "81 0.15",
        "82 0.15",
        "83 0.15",
        "84 0.15",
        "85 0.15",
        "86 0.15",
        "87 0.15",
        "88 0.15",
        "89 0.15",
        "9 0.28"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 92, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "12",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 6 cation",
        "1 7 cation",
        "5 7 14 16 19 21 rings",
        "6 18 20 27 29 32 34 rings",
        "6 19 21 28 30 33 35 rings",
        "6 31 36 37 38 39 40 rings",
        "6 41 42 43 44 45 46 rings"
      }
    }
  },
  count {
    heavy-atom 46,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}