PC-Compounds ::= {
  {
    id {
      id cid 54540168
    },
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        2,
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        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        16,
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      },
      element {
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        f,
        f,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
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      aid2 {
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      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
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        above 4,
        top 6,
        bottom 7,
        below 10,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          units-angstroms
        },
        aid {
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          18
        },
        conformers {
          {
            x {
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              { 11755, 10, -4 },
              { -8867, 10, -4 },
              { -121, 10, -2 },
              { -356, 10, -3 },
              { 10793, 10, -4 },
              { -8818, 10, -4 },
              { 21141, 10, -4 },
              { -24293, 10, -4 },
              { -3925, 10, -4 },
              { -19036, 10, -4 },
              { -2584, 10, -4 },
              { 31184, 10, -4 },
              { 19979, 10, -4 },
              { 20641, 10, -4 },
              { -29694, 10, -4 },
              { -22539, 10, -4 },
              { -30672, 10, -4 }
            },
            y {
              { 15375, 10, -4 },
              { -3649, 10, -4 },
              { -18925, 10, -4 },
              { 8189, 10, -4 },
              { 1379, 10, -4 },
              { 2268, 10, -4 },
              { -12815, 10, -4 },
              { -3835, 10, -4 },
              { 12013, 10, -4 },
              { 648, 10, -3 },
              { -13206, 10, -4 },
              { -18773, 10, -4 },
              { -1934, 10, -4 },
              { -14679, 10, -4 },
              { 602, 10, -4 },
              { 18436, 10, -4 },
              { 17786, 10, -4 },
              { 3391, 10, -4 }
            },
            z {
              { -1759, 10, -4 },
              { -12093, 10, -4 },
              { -5498, 10, -4 },
              { -4028, 10, -4 },
              { 5179, 10, -4 },
              { 92, 10, -4 },
              { 6657, 10, -4 },
              { 9321, 10, -4 },
              { 2128, 10, -4 },
              { 14894, 10, -4 },
              { 10496, 10, -4 },
              { 1338, 10, -3 },
              { 5389, 10, -4 },
              { 10108, 10, -4 },
              { 19311, 10, -4 },
              { -4893, 10, -4 },
              { 11261, 10, -4 },
              { 4209, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0340378800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 162635, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 5074, 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 15985094211136577801",
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                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 15, 10, -2 },
                  { -12, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 296821, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  release "2012.01.18"
                },
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              }
            }
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        },
        data {
          {
            urn {
              label "Conformer",
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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          }
        }
      }
    },
    props {
      {
        urn {
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          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
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          release "2012.11.26"
        },
        value slist {
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          "6 0.68",
          "7 0.34",
          "9 0.28"
        }
      },
      {
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          software "OEChem",
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          release "2012.01.18"
        },
        value fval { 3, 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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        }
      }
    },
    count {
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      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
    }
  }
}