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                  { 4, 10, -1 },
                  { 52, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 163352, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4872, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              55,
              50,
              70,
              2,
              28,
              65,
              39,
              38,
              21,
              10,
              33,
              9,
              49,
              61,
              47,
              7,
              51,
              41,
              54,
              18,
              53,
              26,
              32,
              37,
              22,
              16,
              42,
              52,
              13,
              14,
              40,
              17,
              56,
              63,
              43,
              69,
              35,
              20,
              3,
              60,
              57,
              67,
              5,
              4,
              23,
              48,
              24,
              58,
              34,
              64,
              8,
              12,
              46,
              15,
              62,
              31,
              29,
              30,
              45,
              6,
              59,
              11,
              68,
              66,
              25,
              36,
              19,
              44,
              27
            }
          }
        }
      }
    },
    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",
          "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",
          "2 0.28",
          "20 -0.15",
          "21 0.14",
          "22 0.14",
          "23 -0.28",
          "24 -0.29",
          "25 -0.15",
          "26 -0.28",
          "27 0.14",
          "28 -0.15",
          "29 0.14",
          "30 0.14",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.14",
          "35 -0.14",
          "36 -0.15",
          "37 -0.15",
          "38 0.14",
          "39 -0.15",
          "4 0.14",
          "40 0.14",
          "5 -0.28",
          "52 0.15",
          "53 0.15",
          "57 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "67 0.15",
          "68 0.15",
          "73 0.15",
          "77 0.15",
          "78 0.15",
          "8 -0.29",
          "85 0.15",
          "86 0.15",
          "87 0.15",
          "88 0.15",
          "89 0.15",
          "9 -0.29",
          "93 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 { 138, 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 {
          "9",
          "1 13 hydrophobe",
          "1 18 hydrophobe",
          "1 27 hydrophobe",
          "1 38 hydrophobe",
          "1 40 hydrophobe",
          "3 1 6 7 hydrophobe",
          "3 26 29 30 hydrophobe",
          "4 21 22 23 24 hydrophobe",
          "6 1 2 3 4 5 8 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 10,
      bond-chiral-def 10,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}