PC-Compound ::= {
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    tetrahedral {
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    tetrahedral {
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            318,
            334,
            146,
            128,
            163,
            21,
            221,
            115,
            200,
            330,
            76,
            300,
            88,
            193,
            97,
            301,
            312,
            256,
            33,
            168,
            136,
            160,
            126,
            324,
            310,
            298,
            189,
            108,
            131,
            261,
            24,
            8,
            234,
            143,
            274,
            140,
            47,
            209,
            247,
            252,
            303,
            283,
            102,
            178,
            325,
            203,
            272,
            122,
            222,
            309,
            287,
            18,
            40,
            134,
            142,
            242,
            175,
            17,
            38,
            92,
            317,
            41,
            35,
            202,
            271,
            293,
            98,
            106,
            81,
            220,
            29,
            132,
            285,
            341,
            113,
            295,
            123,
            332,
            148,
            3,
            239,
            263,
            65,
            311,
            288,
            329,
            95,
            279,
            99,
            210,
            5,
            94,
            12,
            254,
            196,
            139,
            164,
            72,
            335,
            275,
            39,
            15,
            111,
            19,
            182,
            147
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "45",
        "1 -0.56",
        "10 -0.68",
        "11 -0.68",
        "12 -0.68",
        "13 -0.68",
        "14 -0.68",
        "15 -0.68",
        "16 -0.68",
        "17 0.28",
        "18 0.28",
        "19 0.28",
        "2 -0.56",
        "20 0.56",
        "21 0.28",
        "22 0.28",
        "23 0.56",
        "24 0.28",
        "25 0.28",
        "26 0.28",
        "27 0.28",
        "28 0.28",
        "29 0.28",
        "3 -0.56",
        "30 0.28",
        "31 0.56",
        "32 0.28",
        "33 0.28",
        "34 0.28",
        "4 -0.56",
        "5 -0.56",
        "52 0.4",
        "53 0.4",
        "58 0.4",
        "59 0.4",
        "6 -0.68",
        "60 0.4",
        "61 0.4",
        "62 0.4",
        "63 0.4",
        "64 0.4",
        "65 0.4",
        "66 0.4",
        "7 -0.68",
        "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 { 106, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "30",
        "1 1 acceptor",
        "1 10 acceptor",
        "1 10 donor",
        "1 11 acceptor",
        "1 11 donor",
        "1 12 acceptor",
        "1 12 donor",
        "1 13 acceptor",
        "1 13 donor",
        "1 14 acceptor",
        "1 14 donor",
        "1 15 acceptor",
        "1 15 donor",
        "1 16 acceptor",
        "1 16 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "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 2 17 18 19 20 21 rings",
        "6 4 23 25 27 28 30 rings",
        "6 5 22 24 26 29 31 rings"
      }
    }
  },
  count {
    heavy-atom 34,
    atom-chiral 15,
    atom-chiral-def 12,
    atom-chiral-undef 3,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}