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                  { 9738, 10, -2 },
                  { 233, 10, -2 },
                  { 114, 10, -2 },
                  { 1856, 10, -2 },
                  { 23, 10, -2 },
                  { 0, 10, 0 },
                  { 858, 10, -2 },
                  { -67, 10, -2 },
                  { 8, 10, -1 },
                  { 16, 10, -2 },
                  { -49, 10, -2 },
                  { -7, 10, -2 },
                  { 22, 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 { 169799, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4879, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              29,
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              3,
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              4,
              58,
              56,
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              89,
              83,
              37,
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          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "14 0.14",
          "15 -0.28",
          "18 -0.15",
          "19 0.14",
          "2 0.14",
          "20 -0.15",
          "21 0.14",
          "22 -0.15",
          "23 -0.15",
          "24 -0.14",
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          "26 0.14",
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          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.14",
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          "4 0.14",
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          "69 0.15",
          "73 0.4",
          "74 0.15",
          "75 0.15",
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          "84 0.15",
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          "91 0.15",
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          "96 0.15",
          "97 0.15"
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        urn {
          label "Count",
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          version "1.9.0",
          software "OEChem",
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        },
        value fval { 116, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
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          "1 36 hydrophobe",
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          "3 2 12 13 hydrophobe",
          "3 4 16 17 hydrophobe",
          "6 2 3 5 6 8 9 rings",
          "6 4 7 10 11 14 15 rings"
        }
      }
    },
    count {
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      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 9,
      bond-chiral-def 9,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}