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              70,
              77,
              114,
              109,
              198,
              169,
              63,
              28,
              22,
              112,
              99,
              140,
              24,
              20,
              36,
              16,
              133,
              26,
              43,
              64,
              12,
              58,
              9,
              21,
              67,
              163,
              66,
              29,
              150,
              191,
              73,
              6,
              83,
              152,
              40,
              2,
              108,
              7,
              65,
              107,
              15,
              154,
              59
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.56",
          "10 0.2",
          "12 0.42",
          "13 0.28",
          "15 -0.03",
          "18 0.06",
          "19 -0.29",
          "2 -0.43",
          "22 0.57",
          "23 0.66",
          "25 0.06",
          "26 0.48",
          "27 0.57",
          "28 -0.04",
          "29 0.28",
          "3 -0.57",
          "30 -0.15",
          "31 0.3",
          "32 -0.15",
          "33 -0.01",
          "34 0.14",
          "35 -0.14",
          "36 0.08",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 -0.15",
          "41 0.28",
          "5 -0.28",
          "52 0.15",
          "6 -0.57",
          "67 0.37",
          "68 0.15",
          "7 -0.36",
          "71 0.15",
          "72 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "8 -0.47",
          "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 { 142, 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 {
          "12",
          "1 1 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 donor",
          "5 11 16 17 20 21 rings",
          "5 5 28 30 32 33 rings",
          "6 1 10 12 13 15 19 rings",
          "6 35 36 37 38 39 40 rings",
          "6 8 10 14 15 18 22 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}