PC-Compounds ::= {
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                  { 26, 10, -2 },
                  { -684, 10, -2 },
                  { -751, 10, -2 },
                  { 113, 10, -2 },
                  { 22, 10, -2 },
                  { 15, 10, -2 },
                  { -97, 10, -2 },
                  { 213, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1672225, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4497, 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 {
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              21,
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              17,
              34,
              37,
              39,
              16,
              28,
              46,
              44,
              30,
              23,
              26,
              57,
              14,
              25,
              10,
              50,
              38,
              49,
              2,
              13,
              29,
              43,
              45,
              42,
              22,
              54,
              56,
              52,
              19,
              11,
              47,
              55,
              33,
              7,
              24,
              41,
              53,
              31,
              15,
              20,
              48,
              35,
              36,
              40,
              6,
              18,
              3,
              32,
              27,
              8,
              4,
              9,
              5,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "59",
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          "10 -0.68",
          "11 -0.56",
          "12 -0.56",
          "13 -0.68",
          "14 -0.68",
          "15 -0.68",
          "16 -0.68",
          "17 -0.68",
          "18 -0.68",
          "19 -0.68",
          "2 -0.56",
          "20 -0.68",
          "21 -0.68",
          "22 0.56",
          "23 0.28",
          "24 0.28",
          "25 0.56",
          "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 0.28",
          "34 0.56",
          "35 0.28",
          "36 0.28",
          "37 0.28",
          "38 0.28",
          "39 0.28",
          "4 -0.56",
          "40 0.56",
          "41 0.28",
          "42 0.28",
          "43 0.28",
          "44 0.28",
          "45 0.28",
          "5 -0.56",
          "6 -0.68",
          "7 -0.68",
          "71 0.4",
          "73 0.4",
          "74 0.4",
          "75 0.4",
          "76 0.4",
          "77 0.4",
          "78 0.4",
          "79 0.4",
          "8 -0.68",
          "80 0.4",
          "83 0.4",
          "84 0.4",
          "85 0.4",
          "86 0.4",
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      {
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          label "Count",
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          software "OEChem",
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        },
        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 {
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          "1 10 acceptor",
          "1 10 donor",
          "1 11 acceptor",
          "1 12 acceptor",
          "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 17 acceptor",
          "1 17 donor",
          "1 18 acceptor",
          "1 18 donor",
          "1 19 acceptor",
          "1 19 donor",
          "1 2 acceptor",
          "1 20 acceptor",
          "1 20 donor",
          "1 21 acceptor",
          "1 21 donor",
          "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",
          "5 2 22 23 24 26 rings",
          "6 12 40 41 42 43 44 rings",
          "6 3 25 27 28 29 30 rings",
          "6 4 32 34 35 36 37 rings"
        }
      }
    },
    count {
      heavy-atom 45,
      atom-chiral 19,
      atom-chiral-def 19,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}