PC-Compound ::= {
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    tetrahedral {
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    tetrahedral {
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            173,
            50,
            96,
            110,
            123,
            62,
            159,
            9,
            160,
            84,
            21,
            61,
            101,
            82,
            165,
            113,
            141,
            46,
            144,
            114,
            40,
            60,
            83,
            24,
            124,
            181,
            18,
            7,
            28,
            63,
            137,
            10,
            69,
            67,
            134,
            43,
            138,
            122,
            80,
            147,
            20
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "61",
        "1 -0.56",
        "10 -0.68",
        "11 -0.68",
        "12 -0.68",
        "13 -0.86",
        "14 -0.53",
        "15 -0.53",
        "16 -0.53",
        "17 -0.53",
        "18 0.28",
        "19 0.28",
        "2 -0.56",
        "20 0.28",
        "21 0.28",
        "22 0.28",
        "23 0.28",
        "24 0.28",
        "25 0.28",
        "26 0.56",
        "27 0.56",
        "28 0.28",
        "29 0.28",
        "3 -0.36",
        "30 0.08",
        "31 0.08",
        "32 0.01",
        "33 -0.15",
        "34 0.88",
        "35 0.92",
        "36 -0.15",
        "37 -0.14",
        "38 0.08",
        "39 0.03",
        "4 -0.36",
        "40 -0.15",
        "41 -0.15",
        "42 0.08",
        "43 0.08",
        "44 0.08",
        "5 -0.68",
        "59 0.4",
        "6 -0.68",
        "60 0.4",
        "61 0.4",
        "62 0.4",
        "63 0.4",
        "64 0.4",
        "65 0.15",
        "66 0.4",
        "67 0.4",
        "68 0.15",
        "69 0.15",
        "7 -0.68",
        "70 0.15",
        "71 0.15",
        "72 0.45",
        "73 0.45",
        "74 0.45",
        "75 0.45",
        "8 -0.68",
        "9 -0.68"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 94, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "29",
        "1 1 acceptor",
        "1 10 acceptor",
        "1 10 donor",
        "1 11 acceptor",
        "1 11 donor",
        "1 12 acceptor",
        "1 12 donor",
        "1 14 donor",
        "1 15 donor",
        "1 16 donor",
        "1 17 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 5 donor",
        "1 6 acceptor",
        "1 6 donor",
        "1 7 acceptor",
        "1 7 donor",
        "1 8 acceptor",
        "1 8 donor",
        "1 9 acceptor",
        "1 9 donor",
        "6 1 18 19 22 24 26 rings",
        "6 13 30 32 33 34 35 rings",
        "6 2 20 21 23 25 27 rings",
        "6 31 32 35 36 37 38 rings",
        "6 39 40 41 42 43 44 rings"
      }
    }
  },
  count {
    heavy-atom 44,
    atom-chiral 10,
    atom-chiral-def 10,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 71
  }
}