PC-Compounds ::= {
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                  { -296, 10, -2 },
                  { -17, 10, -2 },
                  { 224, 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 { 1977987, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 5579, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              19,
              15,
              4,
              24,
              25,
              21,
              18,
              17,
              13,
              5,
              23,
              9,
              20,
              14,
              11,
              6,
              16,
              3,
              10,
              7,
              12,
              2,
              22,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "56",
          "1 -0.18",
          "10 -0.57",
          "11 -0.57",
          "12 -0.36",
          "13 -0.73",
          "14 -0.48",
          "15 -0.66",
          "16 -0.04",
          "17 -0.05",
          "18 0.09",
          "19 0.38",
          "2 -0.41",
          "20 0.28",
          "21 0.09",
          "24 0.06",
          "25 0.58",
          "26 0.42",
          "27 0.57",
          "28 0.78",
          "29 0.66",
          "3 -0.3",
          "30 0.36",
          "31 -0.29",
          "32 0.12",
          "33 0.3",
          "35 -0.15",
          "36 0.28",
          "37 -0.15",
          "38 0.18",
          "39 0.3",
          "4 -0.43",
          "40 0.57",
          "41 -0.15",
          "42 -0.14",
          "43 0.28",
          "44 -0.28",
          "45 0.08",
          "46 -0.15",
          "47 0.06",
          "48 0.14",
          "49 0.23",
          "5 -0.43",
          "50 0.28",
          "51 0.1",
          "6 -0.68",
          "66 0.37",
          "67 0.4",
          "69 0.15",
          "7 -0.56",
          "76 0.15",
          "8 -0.57",
          "80 0.15",
          "84 0.15",
          "87 0.15",
          "9 -0.57",
          "98 0.18"
        }
      },
      {
        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 { 11, 10, 0 }
      },
      {
        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 {
          "12",
          "1 10 acceptor",
          "1 11 acceptor",
          "1 12 acceptor",
          "1 13 donor",
          "1 3 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "6 32 37 38 42 45 46 rings",
          "6 5 13 20 23 25 28 rings"
        }
      }
    },
    count {
      heavy-atom 50,
      atom-chiral 8,
      atom-chiral-def 8,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}