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              43,
              151,
              32,
              5,
              7,
              116,
              163,
              36,
              176,
              120,
              6,
              95,
              84,
              103,
              13,
              173,
              48,
              69,
              80,
              178,
              117,
              54,
              169,
              33,
              17,
              177,
              62,
              44,
              9,
              172,
              102,
              59,
              75,
              52,
              31,
              24,
              179,
              2,
              18,
              25,
              119,
              108,
              83,
              133,
              155,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.29",
          "10 -0.57",
          "14 0.34",
          "15 0.34",
          "16 0.28",
          "19 0.28",
          "2 -0.34",
          "20 0.14",
          "21 0.14",
          "23 -0.14",
          "24 0.45",
          "25 0.56",
          "27 -0.12",
          "29 0.14",
          "3 -0.56",
          "30 -0.15",
          "31 0.34",
          "34 -0.06",
          "35 0.5",
          "36 0.28",
          "37 0.66",
          "38 0.29",
          "39 0.06",
          "4 -0.56",
          "5 -0.68",
          "58 0.4",
          "6 -0.57",
          "61 0.15",
          "7 -0.43",
          "70 0.06",
          "8 -0.36",
          "9 -0.57"
        }
      },
      {
        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 { 98, 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 {
          "14",
          "1 10 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 25 32 33 hydrophobe",
          "5 11 12 14 16 17 rings",
          "5 3 4 14 16 25 rings",
          "6 11 12 13 15 18 19 rings",
          "6 13 15 20 21 23 27 rings",
          "6 20 23 26 29 30 34 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 8,
      atom-chiral-def 3,
      atom-chiral-undef 5,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}