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              97,
              10,
              126,
              76,
              122,
              247,
              186,
              44,
              150,
              5,
              131,
              120,
              158,
              198,
              25,
              102,
              73,
              160,
              52,
              134,
              40,
              8,
              179,
              20,
              23,
              3,
              149,
              11,
              38,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "56",
          "1 1.45",
          "10 -0.99",
          "11 0.14",
          "14 0.36",
          "15 -0.14",
          "16 0.3",
          "17 0.3",
          "18 0.2",
          "19 -0.15",
          "2 -0.65",
          "20 -0.15",
          "21 0.57",
          "22 0.36",
          "23 -0.15",
          "24 -0.15",
          "25 -0.01",
          "26 0.18",
          "27 -0.15",
          "28 -0.15",
          "29 -0.18",
          "3 -0.65",
          "30 0.57",
          "32 0.33",
          "33 -0.15",
          "34 -0.15",
          "35 -0.3",
          "36 -0.15",
          "37 -0.15",
          "4 -0.57",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "43 -0.15",
          "5 -0.57",
          "54 0.15",
          "55 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.69",
          "61 0.37",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.27",
          "7 -0.66",
          "75 0.15",
          "76 0.36",
          "77 0.36",
          "78 0.15",
          "79 0.15",
          "8 -0.73",
          "80 0.15",
          "9 0.03"
        }
      },
      {
        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 { 104, 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 {
          "16",
          "1 10 cation",
          "1 10 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "3 32 38 39 hydrophobe",
          "5 6 11 14 15 18 rings",
          "5 9 29 31 35 37 rings",
          "6 15 18 19 20 23 24 rings",
          "6 25 27 28 33 34 36 rings",
          "6 31 37 40 41 42 43 rings",
          "6 7 11 12 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}