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              30,
              9,
              13,
              100,
              32,
              164,
              62,
              4,
              109,
              115,
              39,
              117,
              54,
              49,
              99,
              20,
              5,
              71,
              44,
              69,
              59,
              80,
              106,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.57",
          "10 -0.62",
          "11 0.44",
          "12 0.18",
          "13 -0.33",
          "14 -0.28",
          "15 0.44",
          "16 -0.18",
          "17 -0.18",
          "18 0.06",
          "19 -0.2",
          "2 -0.57",
          "20 -0.12",
          "21 0.37",
          "22 -0.28",
          "23 0.14",
          "24 -0.14",
          "25 -0.12",
          "26 0.17",
          "27 0.62",
          "28 0.18",
          "29 -0.12",
          "3 -0.65",
          "30 -0.11",
          "31 0.18",
          "32 0.62",
          "33 0.14",
          "34 0.14",
          "35 0.14",
          "36 0.14",
          "37 0.06",
          "39 0.14",
          "4 -0.57",
          "40 0.06",
          "42 0.66",
          "43 0.66",
          "5 -0.65",
          "50 0.37",
          "51 0.27",
          "56 0.15",
          "57 0.37",
          "6 -0.57",
          "7 -0.73",
          "8 0.03",
          "84 0.5",
          "85 0.5",
          "9 -0.73"
        }
      },
      {
        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 { 138, 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 10 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 38 hydrophobe",
          "1 4 acceptor",
          "1 41 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 cation",
          "1 8 donor",
          "1 9 donor",
          "3 3 4 42 anion",
          "3 5 6 43 anion",
          "5 10 21 24 25 26 rings",
          "5 7 11 14 20 27 rings",
          "5 8 13 16 17 19 rings",
          "5 9 15 22 29 32 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}