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                  { -189, 10, -2 },
                  { 45, 10, -2 },
                  { 185, 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 { 1664006, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4776, 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 {
              9,
              98,
              3,
              1,
              66,
              5,
              25,
              112,
              131,
              46,
              79,
              41,
              75,
              56,
              55,
              23,
              16,
              35,
              95,
              96,
              12,
              21,
              72,
              51,
              110,
              2,
              123,
              28,
              17,
              60,
              57,
              24,
              62,
              89,
              114,
              101,
              36,
              59,
              11,
              106,
              33,
              64,
              130,
              50,
              10,
              45,
              86,
              133,
              94,
              38,
              19,
              121,
              127,
              30,
              122,
              20,
              105,
              87,
              27,
              108,
              67,
              107,
              74,
              43,
              7,
              85,
              90,
              4,
              100,
              99,
              71,
              120,
              83,
              103,
              32,
              26,
              40,
              118,
              125,
              92,
              65,
              124,
              18,
              104,
              113,
              88,
              78,
              37,
              14,
              49,
              8,
              77,
              48,
              76,
              84,
              6,
              73,
              132,
              116,
              42,
              117,
              81,
              34,
              29,
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              128,
              63,
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              97,
              58,
              91,
              15,
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              129,
              52,
              53,
              31,
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              115,
              61,
              54,
              82,
              68,
              47,
              44,
              126,
              70,
              102,
              13,
              119,
              22,
              69
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "11 -0.29",
          "13 -0.14",
          "14 0.14",
          "15 -0.28",
          "16 0.14",
          "19 -0.15",
          "2 0.28",
          "20 -0.15",
          "21 0.14",
          "22 -0.14",
          "23 -0.15",
          "24 0.14",
          "25 -0.14",
          "26 -0.15",
          "27 0.14",
          "28 -0.15",
          "29 -0.15",
          "30 -0.15",
          "31 -0.15",
          "32 -0.14",
          "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 -0.15",
          "5 -0.28",
          "54 0.15",
          "55 0.15",
          "6 0.14",
          "69 0.15",
          "70 0.15",
          "74 0.15",
          "78 0.15",
          "82 0.15",
          "83 0.15",
          "84 0.15",
          "85 0.15",
          "86 0.15",
          "9 -0.29",
          "90 0.15",
          "91 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 24 hydrophobe",
          "1 27 hydrophobe",
          "1 35 hydrophobe",
          "1 38 hydrophobe",
          "3 1 7 8 hydrophobe",
          "3 6 17 18 hydrophobe",
          "6 1 2 3 4 5 9 rings",
          "6 6 10 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      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
    }
  }
}