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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1636772, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4859, 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,
              77,
              15,
              23,
              103,
              16,
              73,
              81,
              108,
              104,
              89,
              87,
              41,
              105,
              96,
              82,
              45,
              7,
              79,
              34,
              72,
              60,
              56,
              57,
              59,
              112,
              109,
              17,
              5,
              25,
              100,
              93,
              106,
              102,
              26,
              27,
              2,
              46,
              63,
              10,
              66,
              92,
              107,
              38,
              31,
              94,
              35,
              83,
              114,
              32,
              61,
              111,
              75,
              14,
              6,
              74,
              95,
              39,
              99,
              30,
              40,
              52,
              47,
              48,
              33,
              54,
              64,
              43,
              53,
              68,
              80,
              42,
              71,
              13,
              3,
              97,
              51,
              58,
              4,
              110,
              70,
              67,
              49,
              55,
              85,
              91,
              98,
              24,
              62,
              90,
              50,
              65,
              28,
              69,
              36,
              101,
              21,
              22,
              76,
              20,
              44,
              88,
              84,
              113,
              11,
              115,
              9,
              86,
              18,
              29,
              78,
              8,
              37,
              12,
              19
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "52",
          "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 0.14",
          "21 0.14",
          "22 -0.28",
          "23 -0.29",
          "24 -0.15",
          "25 -0.28",
          "26 0.14",
          "27 -0.15",
          "28 0.14",
          "29 0.14",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.14",
          "35 -0.14",
          "36 -0.15",
          "37 0.14",
          "38 -0.15",
          "39 -0.15",
          "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",
          "72 0.15",
          "73 0.15",
          "77 0.15",
          "84 0.15",
          "85 0.15",
          "86 0.15",
          "87 0.15",
          "88 0.15",
          "9 -0.15",
          "92 0.15",
          "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 26 hydrophobe",
          "1 37 hydrophobe",
          "1 40 hydrophobe",
          "3 1 7 8 hydrophobe",
          "3 25 28 29 hydrophobe",
          "4 20 21 22 23 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 10,
      bond-chiral-def 10,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}