PC-Compounds ::= {
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              22,
              65,
              16,
              20,
              66,
              102,
              12,
              76,
              106,
              94,
              79,
              18,
              37,
              38,
              59,
              86,
              91,
              88,
              8,
              50,
              78,
              64,
              2,
              100,
              10,
              41,
              93,
              87,
              62,
              33,
              3,
              123,
              24,
              25,
              34,
              95,
              80,
              6,
              26,
              9,
              127,
              28,
              81,
              19,
              118,
              49,
              115
            }
          }
        }
      }
    },
    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 {
          "60",
          "1 -0.56",
          "10 0.3",
          "11 0.27",
          "12 0.3",
          "14 -0.24",
          "15 0.71",
          "16 -0.05",
          "17 0.42",
          "18 0.05",
          "2 -0.57",
          "20 -0.14",
          "21 -0.15",
          "22 0.28",
          "24 0.41",
          "25 0.27",
          "26 0.26",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "31 -0.14",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.17",
          "40 0.08",
          "41 0.08",
          "42 -0.15",
          "43 -0.15",
          "44 -0.15",
          "45 -0.15",
          "46 -0.15",
          "5 -0.66",
          "6 -0.81",
          "7 0.05",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "80 0.4",
          "81 0.15",
          "82 0.15",
          "83 0.15",
          "84 0.15",
          "85 0.15",
          "86 0.15",
          "87 0.15",
          "88 0.15",
          "89 0.15",
          "9 0.28"
        }
      },
      {
        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 { 92, 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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 6 cation",
          "1 7 cation",
          "5 7 14 16 19 21 rings",
          "6 18 20 27 29 32 34 rings",
          "6 19 21 28 30 33 35 rings",
          "6 31 36 37 38 39 40 rings",
          "6 41 42 43 44 45 46 rings"
        }
      }
    },
    count {
      heavy-atom 46,
      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 1
    }
  }
}