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                  { -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 { 1665583, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4779, 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 {
              1,
              28,
              7,
              40,
              17,
              35,
              41,
              14,
              3,
              16,
              36,
              15,
              19,
              4,
              45,
              46,
              9,
              18,
              34,
              43,
              20,
              21,
              27,
              32,
              48,
              38,
              44,
              37,
              11,
              30,
              6,
              47,
              12,
              29,
              24,
              25,
              42,
              2,
              33,
              39,
              23,
              26,
              5,
              10,
              31,
              22,
              8,
              13
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "46",
          "1 0.14",
          "10 0.14",
          "11 -0.28",
          "12 -0.28",
          "17 -0.15",
          "18 -0.15",
          "19 0.14",
          "2 0.14",
          "20 0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.14",
          "24 -0.14",
          "25 0.14",
          "26 0.14",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.14",
          "34 -0.14",
          "35 0.14",
          "36 0.14",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "40 -0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.14",
          "73 0.15",
          "74 0.15",
          "8 -0.14",
          "81 0.15",
          "82 0.15",
          "83 0.15",
          "84 0.15",
          "85 0.15",
          "86 0.15",
          "9 0.14",
          "93 0.15",
          "94 0.15",
          "95 0.15",
          "96 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 { 116, 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 25 hydrophobe",
          "1 26 hydrophobe",
          "1 35 hydrophobe",
          "1 36 hydrophobe",
          "3 1 13 14 hydrophobe",
          "3 2 15 16 hydrophobe",
          "6 1 3 5 7 9 11 rings",
          "6 2 4 6 8 10 12 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 9,
      bond-chiral-def 9,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}