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              110,
              337,
              721,
              816,
              166,
              14,
              480,
              3,
              153,
              523,
              258,
              556,
              677,
              611,
              562,
              697,
              1,
              705,
              358,
              77,
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              29,
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              74,
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              25,
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              5,
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              272,
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            }
          }
        }
      }
    },
    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 -0.57",
          "11 0.27",
          "12 0.27",
          "13 0.57",
          "14 0.36",
          "15 0.57",
          "16 0.3",
          "17 0.27",
          "18 0.18",
          "19 0.18",
          "2 -0.57",
          "21 -0.18",
          "23 -0.18",
          "25 0.14",
          "27 -0.3",
          "28 -0.3",
          "29 -0.15",
          "3 -0.66",
          "30 -0.15",
          "31 -0.15",
          "32 -0.14",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.81",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "43 -0.15",
          "44 -0.15",
          "5 -0.73",
          "56 0.37",
          "6 0.03",
          "69 0.15",
          "7 0.03",
          "70 0.15",
          "71 0.27",
          "72 0.27",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 0.36",
          "80 0.15",
          "81 0.15",
          "82 0.15",
          "83 0.15",
          "84 0.15",
          "85 0.15"
        }
      },
      {
        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 { 116, 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 {
          "15",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "1 7 cation",
          "1 7 donor",
          "5 6 21 24 27 29 rings",
          "5 7 23 26 28 30 rings",
          "6 24 29 31 34 36 38 rings",
          "6 26 30 33 35 37 39 rings",
          "6 3 5 8 13 14 15 rings",
          "6 32 40 41 42 43 44 rings",
          "6 4 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}