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                  release "2012.11.26"
                },
                value fval { 1701473, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3965, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              16,
              8,
              13,
              7,
              11,
              12,
              15,
              5,
              9,
              14,
              6,
              2,
              10,
              4,
              3
            }
          }
        }
      }
    },
    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 -0.36",
          "12 0.27",
          "16 -0.14",
          "17 0.28",
          "18 0.14",
          "19 0.27",
          "2 -0.56",
          "20 -0.14",
          "21 0.08",
          "23 0.37",
          "26 -0.19",
          "28 -0.15",
          "29 0.08",
          "3 -0.68",
          "33 -0.2",
          "34 -0.2",
          "35 0.28",
          "37 -0.15",
          "4 -0.53",
          "5 -0.81",
          "62 0.1",
          "64 0.15",
          "68 0.4",
          "7 0.14",
          "71 0.1",
          "72 0.1",
          "73 0.1",
          "74 0.1",
          "8 0.28",
          "80 0.15",
          "83 0.45",
          "9 0.28"
        }
      },
      {
        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 { 94, 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 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 cation",
          "5 1 7 9 16 21 rings",
          "6 16 20 21 28 29 37 rings",
          "6 5 6 7 12 15 19 rings",
          "6 6 7 12 16 18 20 rings",
          "7 24 27 30 31 32 36 38 rings",
          "8 6 7 8 9 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 10,
      atom-chiral-def 7,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}