PC-Compounds ::= {
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      tetrahedral {
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      tetrahedral {
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      tetrahedral {
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                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 5014, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              34,
              58,
              100,
              82,
              22,
              90,
              84,
              53,
              102,
              32,
              89,
              91,
              41,
              61,
              88,
              44,
              4,
              31,
              75,
              10,
              99,
              28,
              92,
              16,
              86,
              45,
              25,
              96,
              52,
              98,
              87,
              2,
              36,
              81,
              29,
              49,
              17,
              70,
              60,
              35,
              40,
              93,
              13,
              95,
              54,
              97,
              73,
              18,
              43,
              85,
              51,
              101,
              71,
              76,
              63,
              23,
              42,
              83,
              55,
              5,
              72,
              57,
              37,
              8,
              103,
              78,
              67,
              50,
              30,
              79,
              27,
              24,
              19,
              77,
              80,
              39,
              11,
              21,
              46,
              33,
              68,
              94,
              64,
              74,
              14,
              69,
              47,
              7,
              38,
              65,
              6,
              66,
              59,
              62,
              48,
              12,
              9,
              20,
              15,
              56,
              3,
              26
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "62",
          "1 -0.56",
          "10 -0.68",
          "11 -0.68",
          "12 -0.68",
          "13 -0.36",
          "14 -0.36",
          "15 -0.53",
          "16 -0.53",
          "19 0.28",
          "2 -0.56",
          "20 0.28",
          "21 0.14",
          "22 0.14",
          "23 0.56",
          "24 0.56",
          "25 0.28",
          "26 0.28",
          "27 0.28",
          "28 0.28",
          "29 0.28",
          "3 -0.56",
          "30 0.28",
          "31 0.28",
          "32 0.28",
          "33 -0.14",
          "34 -0.14",
          "35 0.28",
          "36 0.28",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.56",
          "40 -0.15",
          "41 0.08",
          "42 0.08",
          "43 -0.15",
          "44 -0.15",
          "45 0.08",
          "46 0.08",
          "47 0.28",
          "48 0.28",
          "5 -0.68",
          "6 -0.68",
          "7 -0.68",
          "73 0.4",
          "74 0.4",
          "75 0.4",
          "76 0.4",
          "77 0.4",
          "78 0.4",
          "79 0.15",
          "8 -0.68",
          "80 0.15",
          "81 0.15",
          "82 0.15",
          "83 0.15",
          "84 0.15",
          "85 0.4",
          "86 0.4",
          "87 0.45",
          "88 0.45",
          "9 -0.68"
        }
      },
      {
        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 { 174, 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 {
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          "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 14 acceptor",
          "1 15 donor",
          "1 16 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",
          "4 17 18 21 22 hydrophobe",
          "6 3 23 25 27 29 31 rings",
          "6 33 37 39 41 43 45 rings",
          "6 34 38 40 42 44 46 rings",
          "6 4 24 26 28 30 32 rings"
        }
      }
    },
    count {
      heavy-atom 48,
      atom-chiral 12,
      atom-chiral-def 12,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}