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              20,
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              229,
              360,
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              6,
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              323,
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              358,
              27,
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              205,
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              78,
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              110,
              3,
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              80,
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              17,
              4,
              71,
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              40,
              31,
              276,
              43,
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              343,
              467,
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              45,
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              15,
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              290,
              149,
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              41,
              38,
              248,
              241,
              247,
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              53,
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              228,
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              256,
              334,
              330,
              363,
              437,
              355
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.68",
          "10 -0.37",
          "11 0.91",
          "12 0.28",
          "16 0.06",
          "17 0.28",
          "18 0.14",
          "2 -0.68",
          "29 0.33",
          "3 -0.68",
          "30 0.28",
          "31 -0.28",
          "32 0.42",
          "33 -0.14",
          "34 0.71",
          "35 0.54",
          "36 0.09",
          "37 0.13",
          "38 -0.15",
          "39 -0.15",
          "4 -0.43",
          "40 -0.15",
          "41 -0.15",
          "5 -0.57",
          "6 -0.57",
          "66 0.06",
          "68 0.4",
          "69 0.4",
          "7 -0.52",
          "72 0.15",
          "73 0.4",
          "74 0.37",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "8 -0.52",
          "9 -0.51"
        }
      },
      {
        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 { 86, 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 {
          "19",
          "1 1 acceptor",
          "1 1 donor",
          "1 10 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 anion",
          "1 8 acceptor",
          "1 9 acceptor",
          "5 12 14 18 21 24 rings",
          "5 4 31 32 33 34 rings",
          "6 12 13 14 15 19 20 rings",
          "6 13 15 16 17 22 23 rings",
          "6 16 17 25 27 28 30 rings",
          "6 36 37 38 39 40 41 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      atom-chiral 8,
      atom-chiral-def 3,
      atom-chiral-undef 5,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}