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                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4801, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              49,
              10,
              21,
              5,
              34,
              38,
              27,
              17,
              50,
              3,
              12,
              42,
              7,
              45,
              35,
              11,
              16,
              40,
              24,
              26,
              20,
              15,
              23,
              32,
              52,
              37,
              13,
              30,
              31,
              43,
              9,
              22,
              46,
              39,
              47,
              2,
              25,
              44,
              14,
              51,
              41,
              19,
              8,
              28,
              36,
              48,
              29,
              4,
              18,
              33,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "54",
          "1 0.14",
          "10 0.14",
          "11 -0.15",
          "12 -0.14",
          "13 0.14",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.14",
          "18 0.14",
          "19 -0.15",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.14",
          "24 -0.15",
          "25 0.14",
          "26 -0.15",
          "27 -0.14",
          "28 -0.15",
          "29 -0.14",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.14",
          "34 -0.15",
          "35 0.14",
          "36 -0.28",
          "37 -0.15",
          "38 -0.15",
          "39 0.14",
          "4 -0.14",
          "40 0.14",
          "5 0.14",
          "53 0.15",
          "57 0.15",
          "6 -0.28",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "70 0.15",
          "71 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "83 0.15",
          "87 0.15",
          "88 0.15",
          "9 -0.15"
        }
      },
      {
        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 { 128, 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 {
          "8",
          "1 13 hydrophobe",
          "1 18 hydrophobe",
          "1 25 hydrophobe",
          "1 33 hydrophobe",
          "1 35 hydrophobe",
          "3 1 7 8 hydrophobe",
          "3 36 39 40 hydrophobe",
          "6 1 2 3 4 5 6 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 11,
      bond-chiral-def 11,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}