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              75,
              125,
              136,
              144,
              6,
              146,
              8,
              21,
              150,
              62,
              112,
              80,
              69,
              36,
              76,
              2,
              110,
              166,
              3,
              92,
              72,
              153,
              162,
              133,
              168,
              123,
              130,
              145,
              140,
              164,
              119,
              71,
              94,
              13,
              1,
              55,
              109,
              16,
              66,
              99,
              96,
              151,
              87,
              101,
              163,
              121,
              33,
              155,
              48,
              106,
              59,
              147,
              53,
              63,
              78,
              83,
              90,
              85,
              30,
              116,
              108,
              15,
              68,
              54,
              161,
              104,
              86,
              105,
              142,
              20,
              128,
              118,
              38,
              18,
              159,
              28,
              149,
              58,
              134,
              152,
              26,
              129,
              156,
              89,
              81,
              9,
              74,
              4,
              44,
              19,
              174,
              122,
              27,
              139,
              67,
              61,
              23,
              24,
              73,
              167,
              93,
              165,
              117,
              127,
              170,
              107,
              79,
              137,
              25,
              70,
              51,
              5,
              131,
              43,
              176,
              34,
              47,
              160,
              169,
              77,
              29,
              120,
              41,
              22,
              39
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 -0.68",
          "17 0.14",
          "18 -0.29",
          "19 -0.28",
          "20 0.14",
          "22 0.14",
          "25 -0.28",
          "27 0.14",
          "28 0.14",
          "31 -0.3",
          "6 0.28",
          "60 0.4",
          "61 0.15",
          "82 0.15",
          "83 0.15"
        }
      },
      {
        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 { 86, 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 {
          "8",
          "1 1 acceptor",
          "1 1 donor",
          "1 28 hydrophobe",
          "3 21 29 30 hydrophobe",
          "3 5 14 15 hydrophobe",
          "6 2 3 4 6 8 9 rings",
          "6 2 3 5 7 10 11 rings",
          "6 20 21 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 5,
      atom-chiral-def 4,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}