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              48,
              50,
              47,
              21,
              20,
              27,
              8,
              52,
              25,
              45,
              42,
              4,
              37,
              14,
              32,
              19,
              33,
              39,
              5,
              16,
              10,
              28,
              34,
              12,
              13,
              40,
              17,
              30,
              51,
              36,
              35,
              7,
              11,
              49,
              46,
              9,
              15,
              24,
              26,
              31,
              29,
              6,
              38,
              44,
              43,
              2,
              3,
              22
            }
          }
        }
      }
    },
    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 -0.18",
          "10 -0.66",
          "11 -0.85",
          "12 -0.55",
          "13 -0.73",
          "14 -0.08",
          "16 0.3",
          "17 0.3",
          "18 0.28",
          "19 0.28",
          "2 1.45",
          "20 -0.08",
          "21 -0.08",
          "25 0.36",
          "28 0.54",
          "29 0.09",
          "3 0.54",
          "30 0.08",
          "31 -0.15",
          "32 0.36",
          "33 -0.15",
          "34 0.12",
          "35 -0.15",
          "36 -0.01",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.58",
          "40 -0.15",
          "41 0.69",
          "42 0.18",
          "43 0.3",
          "5 -0.36",
          "6 -0.57",
          "7 -0.65",
          "76 0.15",
          "8 -0.65",
          "80 0.15",
          "81 0.15",
          "82 0.37",
          "83 0.15",
          "84 0.15",
          "85 0.15",
          "86 0.15",
          "87 0.37",
          "9 -0.57"
        }
      },
      {
        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 12 donor",
          "1 13 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 43 44 45 hydrophobe",
          "4 14 22 23 24 hydrophobe",
          "6 29 30 31 33 34 35 rings",
          "6 36 37 38 39 40 42 rings"
        }
      }
    },
    count {
      heavy-atom 45,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}