PC-Compounds ::= {
  {
    id {
      id cid 1175
    },
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        2,
        3,
        4,
        5,
        6,
        7,
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        n,
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        n,
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        c,
        c,
        c,
        c,
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        h,
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      }
    },
    bonds {
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        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
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      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          5,
          6,
          7,
          8,
          9,
          10,
          11,
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          15,
          16
        },
        conformers {
          {
            x {
              { -7342, 10, -4 },
              { 3679, 10, -3 },
              { -32538, 10, -4 },
              { 14967, 10, -4 },
              { 16749, 10, -4 },
              { -9486, 10, -4 },
              { -2012, 10, -3 },
              { 2471, 10, -4 },
              { 3595, 10, -4 },
              { -8164, 10, -4 },
              { 2462, 10, -3 },
              { -21542, 10, -4 },
              { 16882, 10, -4 },
              { 20195, 10, -4 },
              { -956, 10, -3 },
              { -28728, 10, -4 }
            },
            y {
              { -26384, 10, -4 },
              { 3794, 10, -4 },
              { 12735, 10, -4 },
              { 13382, 10, -4 },
              { -9098, 10, -4 },
              { 1424, 10, -3 },
              { -6867, 10, -4 },
              { 7814, 10, -4 },
              { -5472, 10, -4 },
              { -14164, 10, -4 },
              { 283, 10, -3 },
              { 7189, 10, -4 },
              { 23322, 10, -4 },
              { -18617, 10, -4 },
              { 2439, 10, -3 },
              { -1227, 10, -3 }
            },
            z {
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              { 0, 10, 0 },
              { 9, 10, -4 },
              { -5, 10, -4 },
              { 7, 10, -4 },
              { -6, 10, -4 },
              { -3, 10, -4 },
              { -2, 10, -4 },
              { 3, 10, -4 },
              { 2, 10, -4 },
              { 2, 10, -4 },
              { -2, 10, -4 },
              { -11, 10, -4 },
              { 1, 10, -3 },
              { -6, 10, -4 },
              { -4, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000049700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 392629, 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 { 45901, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "23235685 24 18412257303157407693",
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                  "23402655 69 18196918999726609525",
                  "23552423 10 17972033905915721388",
                  "23559900 14 18343305877878385588",
                  "241688 4 16465300086302627515",
                  "2748010 2 18337958874372963231",
                  "528886 8 18410849932668912241",
                  "53812653 166 18342172258796967264",
                  "6333449 129 18412542149688499584"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 0, 10, 0 },
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                  { 0, 10, 0 },
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                  { 0, 10, 0 }
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              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 459746, 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 { 1102, 10, -1 }
              }
            }
          }
        },
        data {
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            urn {
              label "Conformer",
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              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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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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          "11 0.69",
          "12 0.69",
          "13 0.37",
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          "4 -0.54",
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          "6 -0.54",
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          "9 0.12"
        }
      },
      {
        urn {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 0, 10, 0 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 3 acceptor",
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          "1 5 donor",
          "1 6 donor",
          "1 7 donor",
          "5 4 5 8 9 11 rings",
          "6 6 7 8 9 10 12 rings"
        }
      }
    },
    count {
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      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 24
    }
  }
}