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              43,
              55,
              108,
              95,
              83,
              56,
              57,
              96,
              88,
              23,
              52,
              107,
              33,
              26,
              67,
              61,
              62,
              28,
              84,
              2,
              91,
              14,
              77,
              11,
              3,
              30,
              73,
              79,
              70,
              31,
              106,
              32,
              20,
              85,
              4,
              101,
              110,
              76,
              81,
              78,
              109,
              72,
              93,
              35,
              24,
              82,
              1,
              18,
              75,
              98,
              10,
              111,
              46,
              47,
              86,
              49,
              50,
              17,
              22,
              80,
              42,
              53,
              38,
              92,
              41,
              66,
              13,
              29,
              16,
              48,
              60,
              39,
              51,
              36,
              64,
              45,
              100,
              44,
              15,
              6,
              105,
              71,
              104
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.56",
          "19 0.3",
          "2 -0.57",
          "20 0.57",
          "21 0.06",
          "22 0.06",
          "23 0.2",
          "25 0.28",
          "26 -0.03",
          "27 0.42",
          "29 0.57",
          "3 -0.57",
          "30 -0.29",
          "33 0.66",
          "37 0.48",
          "38 -0.04",
          "39 0.28",
          "4 -0.43",
          "40 -0.15",
          "41 -0.15",
          "42 -0.01",
          "5 -0.57",
          "6 -0.28",
          "60 0.37",
          "69 0.15",
          "7 -0.73",
          "8 -0.47",
          "86 0.15",
          "87 0.15",
          "88 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 { 134, 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 {
          "14",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "5 28 31 32 34 35 rings",
          "5 6 38 40 41 42 rings",
          "6 1 23 25 26 27 30 rings",
          "6 10 11 12 16 17 18 rings",
          "6 8 22 23 24 26 29 rings",
          "6 9 10 11 13 14 16 rings",
          "6 9 10 12 13 15 17 rings",
          "6 9 11 12 14 15 18 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}