PC-Compounds ::= {
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                  { 29, 10, -1 },
                  { 24, 10, -2 },
                  { -1415, 10, -2 },
                  { -539, 10, -2 },
                  { 222, 10, -2 },
                  { 217, 10, -2 },
                  { 168, 10, -2 },
                  { 33, 10, -2 },
                  { -161, 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 { 1805734, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4496, 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 {
              3,
              10,
              5,
              24,
              26,
              23,
              21,
              16,
              8,
              22,
              13,
              15,
              17,
              19,
              9,
              2,
              11,
              1,
              12,
              25,
              18,
              14,
              20,
              7,
              4,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.68",
          "10 -0.68",
          "11 -0.68",
          "12 -0.68",
          "13 0.28",
          "15 0.28",
          "17 0.14",
          "18 0.14",
          "2 -0.68",
          "24 -0.28",
          "25 0.42",
          "29 -0.14",
          "3 -0.43",
          "31 -0.29",
          "32 0.42",
          "33 -0.15",
          "34 -0.07",
          "35 0.66",
          "36 -0.14",
          "37 0.56",
          "38 0.71",
          "39 0.28",
          "4 -0.56",
          "40 0.06",
          "41 0.28",
          "42 0.28",
          "43 0.28",
          "44 0.28",
          "5 -0.23",
          "6 -0.56",
          "66 0.4",
          "67 0.4",
          "7 -0.57",
          "70 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "8 -0.57",
          "83 0.4",
          "86 0.4",
          "87 0.4",
          "88 0.4",
          "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 { 92, 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 {
          "22",
          "1 1 acceptor",
          "1 1 donor",
          "1 10 acceptor",
          "1 10 donor",
          "1 11 acceptor",
          "1 11 donor",
          "1 12 acceptor",
          "1 12 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "1 9 donor",
          "5 13 14 18 21 23 rings",
          "6 13 14 15 16 19 20 rings",
          "6 15 16 17 22 24 25 rings",
          "6 17 24 27 30 31 32 rings",
          "6 5 29 33 34 36 38 rings",
          "6 6 37 39 41 42 43 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 13,
      atom-chiral-def 13,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}