PC-Compounds ::= {
  {
    id {
      id cid 13044596
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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      },
      element {
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        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
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        7,
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      },
      aid2 {
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        5,
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        6,
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        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 2,
        top 4,
        bottom 8,
        below 9,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
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          11,
          12,
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          15,
          16,
          17,
          18,
          19,
          20
        },
        conformers {
          {
            x {
              { 1111, 10, -3 },
              { -7547, 10, -4 },
              { -28062, 10, -4 },
              { 1008, 10, -3 },
              { -4525, 10, -4 },
              { 14077, 10, -4 },
              { 1991, 10, -3 },
              { -15043, 10, -4 },
              { -5673, 10, -4 },
              { 12866, 10, -4 },
              { 8216, 10, -4 },
              { 24542, 10, -4 },
              { 30184, 10, -4 },
              { 19474, 10, -4 },
              { 1791, 10, -3 },
              { -14711, 10, -4 },
              { -13841, 10, -4 },
              { 9657, 10, -4 },
              { -7598, 10, -4 },
              { -29065, 10, -4 }
            },
            y {
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              { -156, 10, -2 },
              { 2648, 10, -4 },
              { 1142, 10, -4 },
              { -2315, 10, -4 },
              { 1491, 10, -3 },
              { -945, 10, -3 },
              { 7013, 10, -4 },
              { -2476, 10, -4 },
              { 1543, 10, -3 },
              { 22929, 10, -4 },
              { 17125, 10, -4 },
              { -6897, 10, -4 },
              { -104, 10, -2 },
              { -19267, 10, -4 },
              { 6974, 10, -4 },
              { 1729, 10, -3 },
              { -731, 10, -3 },
              { -15581, 10, -4 },
              { -6532, 10, -4 }
            },
            z {
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              { -525, 10, -4 },
              { 1711, 10, -4 },
              { 177, 10, -4 },
              { 3925, 10, -4 },
              { 5646, 10, -4 },
              { 5276, 10, -4 },
              { -2126, 10, -4 },
              { 14827, 10, -4 },
              { 16513, 10, -4 },
              { 104, 10, -3 },
              { 3238, 10, -4 },
              { 243, 10, -3 },
              { 16174, 10, -4 },
              { 843, 10, -4 },
              { -13067, 10, -4 },
              { 1387, 10, -4 },
              { -17557, 10, -4 },
              { -10245, 10, -4 },
              { -1338, 10, -4 }
            },
            data {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00C70B7400000003"
              },
              {
                urn {
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                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 187776, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35536, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "29004967 10 15626219113399270635",
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                }
              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 89, 10, -2 },
                  { 151, 10, -2 },
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                  { -3, 10, -1 },
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              },
              {
                urn {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
                value fval { 269308, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
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                  release "2012.11.26"
                },
                value fval { 946, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
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          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "2 -0.68",
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        }
      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 2, 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 {
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          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "3 4 6 7 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}