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              4,
              26,
              8,
              69,
              85,
              137,
              103,
              22,
              70,
              9,
              29,
              74,
              2,
              148,
              61,
              91,
              141,
              34,
              30,
              129,
              33
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "53",
          "1 -0.43",
          "10 0.06",
          "11 0.14",
          "12 0.06",
          "13 0.06",
          "14 0.14",
          "15 0.57",
          "16 0.42",
          "17 0.3",
          "18 0.06",
          "19 -0.29",
          "2 -0.43",
          "20 0.57",
          "21 -0.29",
          "22 0.66",
          "23 -0.14",
          "24 0.44",
          "25 0.3",
          "26 0.28",
          "27 0.66",
          "28 -0.14",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.28",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "5 -0.57",
          "56 0.15",
          "57 0.15",
          "58 0.37",
          "6 -0.57",
          "63 0.15",
          "64 0.15",
          "7 -0.68",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 -0.73",
          "80 0.15",
          "81 0.15",
          "82 0.15",
          "83 0.4",
          "84 0.15",
          "9 -0.66"
        }
      },
      {
        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 { 136, 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 {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 donor",
          "4 26 32 33 34 hydrophobe",
          "6 23 29 30 35 36 39 rings",
          "6 28 37 38 40 41 42 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}