PC-Compounds ::= {
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                  { -188, 10, -2 },
                  { 45, 10, -2 },
                  { -2, 10, -2 },
                  { 1, 10, -1 },
                  { -598, 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 { 1808726, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 5065, 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,
              41,
              26,
              4,
              31,
              39,
              23,
              11,
              27,
              12,
              25,
              3,
              42,
              36,
              37,
              38,
              46,
              19,
              17,
              22,
              30,
              18,
              35,
              40,
              24,
              32,
              15,
              44,
              33,
              21,
              5,
              8,
              34,
              28,
              43,
              20,
              47,
              2,
              29,
              13,
              6,
              45,
              10,
              14,
              9,
              7,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "54",
          "1 -0.68",
          "10 -0.14",
          "11 0.34",
          "12 0.34",
          "17 -0.12",
          "18 -0.12",
          "19 0.49",
          "2 -0.68",
          "20 0.49",
          "21 -0.15",
          "22 -0.15",
          "23 0.14",
          "24 0.14",
          "25 -0.15",
          "26 -0.15",
          "27 -0.14",
          "28 -0.14",
          "29 0.14",
          "3 -0.57",
          "30 0.14",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.14",
          "38 -0.14",
          "39 0.14",
          "4 -0.57",
          "40 0.14",
          "41 -0.15",
          "42 -0.15",
          "43 -0.15",
          "44 -0.15",
          "5 0.14",
          "6 0.14",
          "63 0.15",
          "64 0.15",
          "71 0.4",
          "72 0.4",
          "73 0.15",
          "74 0.15",
          "81 0.15",
          "82 0.15",
          "83 0.15",
          "84 0.15",
          "85 0.15",
          "86 0.15",
          "87 0.15",
          "88 0.15",
          "9 -0.14",
          "95 0.15",
          "96 0.15"
        }
      },
      {
        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 { 112, 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 {
          "14",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 29 hydrophobe",
          "1 3 acceptor",
          "1 30 hydrophobe",
          "1 39 hydrophobe",
          "1 4 acceptor",
          "1 40 hydrophobe",
          "3 5 13 14 hydrophobe",
          "3 6 15 16 hydrophobe",
          "6 5 7 9 11 17 19 rings",
          "6 6 8 10 12 18 20 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 9,
      bond-chiral-def 9,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 78
    }
  }
}