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              101,
              30,
              39,
              69,
              15,
              73,
              103,
              36,
              93,
              35,
              80,
              90,
              34,
              50,
              92,
              9,
              62,
              68,
              3,
              21,
              45,
              91,
              13,
              84,
              47,
              83,
              2,
              12,
              6,
              40,
              24,
              8,
              7,
              66,
              23,
              46,
              89,
              10,
              1,
              86,
              5,
              79,
              25,
              64,
              61,
              28
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 1.38",
          "18 0.28",
          "2 -0.68",
          "28 0.28",
          "3 -0.68",
          "31 0.06",
          "32 0.57",
          "33 0.3",
          "34 0.11",
          "4 -0.57",
          "5 -0.68",
          "6 -0.65",
          "67 0.4",
          "7 -0.65",
          "71 0.4",
          "74 0.37",
          "79 0.5",
          "8 -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 { 102, 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 {
          "15",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 30 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "4 1 5 6 7 anion",
          "5 9 10 14 19 20 rings",
          "6 11 12 13 15 18 21 rings",
          "6 13 15 22 25 27 28 rings",
          "6 9 10 11 12 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 10,
      atom-chiral-def 10,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}