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                  { -202, 10, -2 },
                  { 54, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1946452, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 5426, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.04.19"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              35,
              106,
              118,
              126,
              102,
              125,
              96,
              80,
              13,
              134,
              40,
              120,
              63,
              110,
              66,
              48,
              84,
              114,
              51,
              21,
              108,
              42,
              65,
              95,
              83,
              24,
              113,
              123,
              99,
              89,
              39,
              92,
              94,
              135,
              79,
              47,
              12,
              86,
              44,
              64,
              107,
              82,
              117,
              46,
              15,
              28,
              75,
              52,
              112,
              69,
              124,
              127,
              29,
              132,
              74,
              14,
              133,
              121,
              43,
              130,
              41,
              90,
              56,
              72,
              36,
              115,
              122,
              59,
              97,
              98,
              62,
              103,
              131,
              91,
              50,
              70,
              26,
              67,
              129,
              78,
              81,
              71,
              68,
              31,
              109,
              30,
              54,
              104,
              19,
              101,
              111,
              116,
              76,
              18,
              60,
              34,
              45,
              88,
              119,
              27,
              57,
              58,
              20,
              17,
              53,
              87,
              93,
              61,
              128,
              7,
              6,
              55,
              9,
              11,
              32,
              38,
              37,
              4,
              23,
              85,
              10,
              73,
              25,
              8,
              77,
              105,
              100,
              16,
              22,
              33,
              49,
              2,
              3,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "46",
          "1 -0.38",
          "10 0.27",
          "100 0.15",
          "101 0.45",
          "102 0.45",
          "11 0.3",
          "12 0.27",
          "13 0.3",
          "15 0.3",
          "16 0.27",
          "19 0.3",
          "2 -0.38",
          "20 0.3",
          "22 0.5",
          "25 0.14",
          "29 0.3",
          "3 -0.53",
          "31 0.3",
          "32 0.5",
          "33 -0.14",
          "34 0.14",
          "37 -0.14",
          "38 -0.15",
          "39 -0.15",
          "4 -0.53",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "43 -0.15",
          "44 0.08",
          "45 -0.15",
          "46 -0.15",
          "47 0.08",
          "5 -0.81",
          "6 -0.66",
          "7 -0.66",
          "8 -0.66",
          "9 -0.73",
          "92 0.37",
          "93 0.15",
          "94 0.15",
          "95 0.15",
          "96 0.15",
          "97 0.15",
          "98 0.15",
          "99 0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 168, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 cation",
          "1 9 donor",
          "3 26 35 36 hydrophobe",
          "5 5 10 14 16 17 rings",
          "5 6 7 13 15 22 rings",
          "5 8 9 29 31 32 rings",
          "6 18 23 24 27 28 30 rings",
          "6 33 38 39 40 41 44 rings",
          "6 37 42 43 45 46 47 rings"
        }
      }
    },
    count {
      heavy-atom 47,
      atom-chiral 4,
      atom-chiral-def 3,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}