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              79,
              113,
              225,
              16,
              117,
              99,
              14,
              216,
              288,
              164,
              32,
              76,
              4,
              41,
              168,
              15,
              281,
              29,
              232,
              63,
              86,
              87,
              116,
              157,
              66,
              156,
              98,
              186,
              295,
              22,
              45,
              293,
              37,
              92,
              307,
              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 {
          "50",
          "1 -0.57",
          "10 -0.3",
          "13 0.14",
          "14 -0.15",
          "15 -0.15",
          "16 0.06",
          "17 0.57",
          "18 -0.14",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "23 0.09",
          "24 -0.15",
          "25 -0.15",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.65",
          "30 0.66",
          "31 -0.15",
          "32 -0.15",
          "33 0.08",
          "34 -0.15",
          "35 -0.15",
          "36 -0.29",
          "37 0.14",
          "38 0.28",
          "39 -0.29",
          "4 -0.57",
          "42 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.05",
          "52 0.15",
          "53 0.15",
          "6 -0.15",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 0.26",
          "70 0.15",
          "75 0.15",
          "76 0.5",
          "9 -0.09"
        }
      },
      {
        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 { 14, 10, 0 }
      },
      {
        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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "3 12 21 22 hydrophobe",
          "3 3 4 30 anion",
          "5 5 6 8 9 10 rings",
          "6 18 24 25 26 27 28 rings",
          "6 23 31 32 33 34 35 rings",
          "6 6 8 14 15 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}