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                { 98, 10, -2 },
                { 4472, 10, -2 },
                { 15, 10, -2 },
                { 3, 10, -2 },
                { -3253, 10, -2 },
                { 35, 10, -1 },
                { -943, 10, -2 },
                { -9, 10, -2 },
                { 204, 10, -2 },
                { -12, 10, -2 },
                { 368, 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 { 1729753, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4959, 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 {
            4,
            34,
            22,
            56,
            1,
            19,
            7,
            58,
            30,
            29,
            55,
            35,
            21,
            10,
            37,
            52,
            26,
            67,
            40,
            45,
            28,
            5,
            13,
            57,
            47,
            27,
            64,
            43,
            18,
            3,
            31,
            48,
            11,
            53,
            60,
            44,
            14,
            6,
            59,
            33,
            66,
            61,
            65,
            25,
            50,
            42,
            9,
            20,
            62,
            24,
            49,
            46,
            23,
            39,
            38,
            54,
            63,
            32,
            2,
            51,
            8,
            16,
            17,
            15,
            36,
            41,
            12
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "52",
        "1 -0.68",
        "10 -0.14",
        "11 0.14",
        "12 0.14",
        "13 -0.28",
        "14 -0.28",
        "19 -0.15",
        "2 -0.68",
        "20 -0.15",
        "21 0.14",
        "22 0.14",
        "23 -0.15",
        "24 -0.15",
        "25 -0.14",
        "26 -0.14",
        "27 0.14",
        "28 0.14",
        "29 -0.15",
        "3 0.14",
        "30 -0.15",
        "31 -0.15",
        "32 -0.15",
        "33 -0.15",
        "34 -0.15",
        "35 -0.14",
        "36 -0.14",
        "37 0.14",
        "38 0.14",
        "39 -0.15",
        "4 0.14",
        "40 -0.15",
        "41 -0.15",
        "42 -0.15",
        "65 0.15",
        "66 0.15",
        "7 0.28",
        "73 0.4",
        "74 0.4",
        "75 0.15",
        "76 0.15",
        "8 0.28",
        "83 0.15",
        "84 0.15",
        "85 0.15",
        "86 0.15",
        "87 0.15",
        "88 0.15",
        "9 -0.14",
        "95 0.15",
        "96 0.15",
        "97 0.15",
        "98 0.15"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 116, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "12",
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        "1 1 donor",
        "1 2 acceptor",
        "1 2 donor",
        "1 27 hydrophobe",
        "1 28 hydrophobe",
        "1 37 hydrophobe",
        "1 38 hydrophobe",
        "3 3 15 16 hydrophobe",
        "3 4 17 18 hydrophobe",
        "6 3 5 7 9 11 13 rings",
        "6 4 6 8 10 12 14 rings"
      }
    }
  },
  count {
    heavy-atom 42,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 9,
    bond-chiral-def 9,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}