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              19,
              4,
              27,
              18,
              22,
              20,
              10,
              11,
              14,
              23,
              25,
              26,
              8,
              16,
              12,
              17,
              7,
              6,
              9,
              5,
              13,
              24,
              15,
              3,
              21,
              2
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.08",
          "12 0.28",
          "13 0.06",
          "14 0.28",
          "15 0.45",
          "18 0.06",
          "2 0.54",
          "20 -0.08",
          "22 -0.08",
          "23 -0.08",
          "24 0.14",
          "25 0.66",
          "29 -0.29",
          "3 -0.58",
          "30 0.42",
          "31 0.14",
          "32 -0.29",
          "33 -0.28",
          "34 0.14",
          "35 -0.1",
          "36 0.18",
          "37 -0.11",
          "38 0.2",
          "39 0.18",
          "4 -0.68",
          "5 -0.57",
          "58 0.4",
          "6 -0.43",
          "7 -0.57",
          "76 0.15",
          "8 -0.57",
          "80 0.15",
          "84 0.15",
          "85 0.15",
          "9 0.06"
        }
      },
      {
        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 { 72, 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 {
          "9",
          "1 34 hydrophobe",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "4 20 26 27 28 hydrophobe",
          "5 1 8 36 37 38 rings",
          "6 9 10 11 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}