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              67,
              105,
              66,
              106,
              81,
              87,
              113,
              39,
              24,
              49,
              27,
              63,
              71,
              33,
              65,
              90,
              22,
              34,
              94,
              54,
              7,
              109,
              26,
              116,
              95,
              103,
              97,
              18,
              92,
              28,
              36,
              82,
              30,
              8,
              86,
              16,
              12,
              83,
              46,
              38,
              29,
              61,
              77,
              19,
              40,
              21,
              43,
              96,
              104,
              68,
              78,
              5,
              115,
              45,
              89,
              62,
              53,
              60,
              98,
              70,
              99,
              79,
              13,
              3,
              114,
              69,
              51,
              15,
              112,
              23,
              14,
              111,
              42,
              59,
              25,
              110,
              76,
              4,
              93,
              44,
              73,
              101,
              47,
              31,
              80,
              17,
              52,
              107,
              64,
              32,
              100,
              58,
              75,
              1,
              9,
              50,
              56,
              55,
              57
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.68",
          "10 0.45",
          "13 0.2",
          "14 -0.28",
          "16 -0.29",
          "17 0.14",
          "18 -0.29",
          "19 -0.14",
          "2 -0.57",
          "20 0.42",
          "21 0.14",
          "22 0.14",
          "23 0.14",
          "24 0.42",
          "25 -0.15",
          "26 0.14",
          "27 -0.29",
          "28 -0.29",
          "29 -0.14",
          "3 -0.43",
          "30 -0.29",
          "33 -0.15",
          "34 -0.29",
          "35 0.14",
          "36 -0.14",
          "37 0.71",
          "4 -0.68",
          "5 -0.57",
          "51 0.4",
          "55 0.15",
          "59 0.15",
          "6 0.28",
          "67 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "8 0.06",
          "80 0.15",
          "81 0.15",
          "84 0.15",
          "85 0.4",
          "9 0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 156, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 1 acceptor",
          "1 1 donor",
          "1 11 hydrophobe",
          "1 12 hydrophobe",
          "1 15 hydrophobe",
          "1 17 hydrophobe",
          "1 2 acceptor",
          "1 26 hydrophobe",
          "1 31 hydrophobe",
          "1 38 hydrophobe",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "4 21 23 27 28 hydrophobe",
          "6 3 22 24 34 36 37 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 7,
      atom-chiral-def 7,
      atom-chiral-undef 0,
      bond-chiral 5,
      bond-chiral-def 5,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}