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              114,
              38,
              138,
              127,
              202,
              85,
              215,
              152,
              61,
              76,
              124,
              71,
              20,
              222,
              25,
              162,
              91,
              232,
              175,
              236,
              176
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "52",
          "1 -0.34",
          "11 0.28",
          "12 0.3",
          "13 0.27",
          "14 0.3",
          "16 -0.24",
          "17 0.71",
          "18 -0.05",
          "19 0.42",
          "2 -0.34",
          "20 0.05",
          "22 -0.14",
          "23 -0.15",
          "24 0.28",
          "26 0.41",
          "27 0.27",
          "28 0.26",
          "29 -0.15",
          "3 -0.34",
          "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 -0.14",
          "39 -0.15",
          "4 -0.56",
          "40 -0.15",
          "41 1.16",
          "42 -0.15",
          "43 -0.15",
          "5 -0.57",
          "6 -0.68",
          "69 0.15",
          "7 -0.66",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.4",
          "78 0.15",
          "79 0.15",
          "8 -0.81",
          "80 0.15",
          "81 0.15",
          "9 0.05"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 82, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "10",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "1 8 cation",
          "1 9 cation",
          "5 9 16 18 21 23 rings",
          "6 20 22 29 32 34 36 rings",
          "6 21 23 30 33 35 37 rings",
          "6 31 38 39 40 42 43 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}