PC-Compounds ::= {
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                  { 377, 10, -2 },
                  { -4, 10, -2 },
                  { 602, 10, -2 },
                  { 1037, 10, -2 },
                  { -389, 10, -2 },
                  { -41, 10, -2 },
                  { -37, 10, -2 },
                  { -62, 10, -2 },
                  { -197, 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 { 1686674, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4359, 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,
              29,
              25,
              21,
              32,
              24,
              4,
              2,
              23,
              12,
              10,
              11,
              13,
              31,
              15,
              17,
              18,
              27,
              7,
              16,
              22,
              20,
              28,
              8,
              9,
              6,
              30,
              5,
              33,
              3,
              26,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.68",
          "10 0.28",
          "16 0.14",
          "2 -0.43",
          "21 0.28",
          "28 0.28",
          "29 -0.28",
          "3 -0.56",
          "30 0.42",
          "31 -0.14",
          "32 0.66",
          "33 0.71",
          "34 0.56",
          "36 0.06",
          "37 0.28",
          "38 0.28",
          "39 0.28",
          "4 -0.43",
          "41 0.28",
          "5 -0.56",
          "6 -0.57",
          "7 -0.57",
          "70 0.4",
          "73 0.15",
          "8 -0.56",
          "86 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 { 98, 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 {
          "15",
          "1 1 acceptor",
          "1 1 donor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "1 9 donor",
          "5 10 12 16 19 21 rings",
          "5 4 29 30 31 33 rings",
          "6 10 11 12 13 17 18 rings",
          "6 11 13 14 15 20 22 rings",
          "6 14 15 23 25 27 28 rings",
          "6 5 34 35 37 38 39 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      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
    }
  }
}