PC-Compounds ::= {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1808381, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 5076, 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,
              34,
              36,
              48,
              74,
              155,
              67,
              109,
              81,
              98,
              89,
              152,
              75,
              6,
              3,
              41,
              28,
              165,
              92,
              175,
              78,
              87,
              150,
              37,
              40,
              110,
              149,
              39,
              35,
              116,
              160,
              140,
              186,
              65,
              113,
              30,
              106,
              47,
              133,
              45,
              159,
              108,
              56,
              135,
              10,
              60,
              100,
              51,
              119,
              102,
              114,
              179,
              96,
              52,
              86,
              7,
              70,
              182,
              97,
              5,
              154,
              73,
              178,
              167,
              143,
              137,
              169,
              132,
              171,
              4,
              95,
              15,
              9,
              129,
              139,
              90,
              184,
              136,
              61,
              64,
              157,
              42,
              32,
              123,
              49,
              55,
              62,
              8,
              141,
              112,
              158,
              121,
              147,
              2,
              124,
              99,
              19,
              142,
              66,
              24,
              111,
              68,
              33,
              174,
              105,
              57,
              17,
              148,
              117,
              153,
              77,
              126,
              44,
              46,
              27,
              161,
              88,
              50,
              120,
              145,
              94,
              53,
              125,
              54,
              180,
              85,
              131,
              138,
              22,
              101,
              122,
              168,
              84,
              166,
              170,
              71,
              38,
              83,
              63,
              115,
              69,
              72,
              172,
              134,
              107,
              103,
              183,
              16,
              13,
              93,
              82,
              76,
              164,
              185,
              162,
              18,
              130,
              163,
              58,
              156,
              104,
              79,
              177,
              173,
              80,
              12,
              91,
              11,
              127,
              128,
              176,
              29,
              144,
              181,
              25,
              118,
              43,
              59,
              14,
              146,
              31,
              23,
              20,
              21,
              26,
              151
            }
          }
        }
      }
    },
    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 -0.68",
          "10 -0.14",
          "11 -0.28",
          "12 -0.28",
          "13 0.48",
          "14 0.48",
          "19 0.45",
          "2 -0.68",
          "20 0.45",
          "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 -0.15",
          "4 -0.57",
          "40 -0.15",
          "41 0.14",
          "42 0.14",
          "43 -0.15",
          "44 -0.15",
          "5 0.14",
          "6 0.14",
          "63 0.15",
          "64 0.15",
          "7 0.06",
          "71 0.4",
          "72 0.4",
          "73 0.15",
          "74 0.15",
          "8 0.06",
          "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 4 acceptor",
          "1 41 hydrophobe",
          "1 42 hydrophobe",
          "3 5 15 16 hydrophobe",
          "3 6 17 18 hydrophobe",
          "6 5 7 9 11 13 19 rings",
          "6 6 8 10 12 14 20 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 9,
      bond-chiral-def 9,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 78
    }
  }
}