PC-Compounds ::= {
  {
    id {
      id cid 5802
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
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        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        8,
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      },
      aid2 {
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      },
      order {
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        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
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              { -1409, 10, -3 },
              { 28865, 10, -4 },
              { 7406, 10, -4 },
              { 11082, 10, -4 },
              { -6437, 10, -4 },
              { 16703, 10, -4 },
              { -11373, 10, -4 },
              { -2416, 10, -4 },
              { 1113, 10, -3 },
              { 17212, 10, -4 },
              { -5288, 10, -4 }
            },
            y {
              { 7965, 10, -4 },
              { -18763, 10, -4 },
              { -1964, 10, -4 },
              { -10455, 10, -4 },
              { 12636, 10, -4 },
              { -9157, 10, -4 },
              { -31, 10, -4 },
              { 4918, 10, -4 },
              { 14852, 10, -4 },
              { -19909, 10, -4 },
              { 20735, 10, -4 },
              { 25305, 10, -4 }
            },
            z {
              { 3, 10, -4 },
              { -1, 10, -4 },
              { 4, 10, -4 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { -1, 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 "000016AA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 160353, 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 { 30488, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "16714656 1 18409450245644943364",
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                  "18185500 45 18335700567757625458",
                  "193761 8 18050286174034155781",
                  "21040471 1 18410575054688128033",
                  "23235685 24 18340482275012556869",
                  "23402655 69 18051112724176033509",
                  "23552423 10 18116151262807623956",
                  "2748010 2 18267304424607295132",
                  "29004967 10 18188218593510304641",
                  "5084963 1 18130222645116404089"
                }
              },
              {
                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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                  { 356, 10, -2 },
                  { 163, 10, -2 },
                  { 59, 10, -2 },
                  { 28, 10, -2 },
                  { 38, 10, -2 },
                  { 0, 10, 0 },
                  { -51, 10, -2 },
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                  { 9, 10, -2 },
                  { -3, 10, -2 },
                  { 0, 10, 0 }
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              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 336209, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 102, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
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              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 0.37",
          "12 0.15",
          "2 -0.57",
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          "4 -0.49",
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          "6 0.62",
          "7 0.69",
          "8 0.12",
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        }
      },
      {
        urn {
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          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 0, 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 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "6 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      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 6
    }
  }
}