PC-Compounds ::= {
  {
    id {
      id cid 33344
    },
    atoms {
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
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        s,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7
      },
      aid2 {
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        4,
        8,
        5,
        5,
        6,
        7,
        9,
        10,
        11,
        8,
        12
      },
      order {
        single,
        single,
        single,
        double,
        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 {
              { -31004, 10, -4 },
              { -485, 10, -3 },
              { 165, 10, -2 },
              { 9618, 10, -4 },
              { 7887, 10, -4 },
              { 22367, 10, -4 },
              { -6603, 10, -4 },
              { -13915, 10, -4 },
              { 30539, 10, -4 },
              { 23149, 10, -4 },
              { 23139, 10, -4 },
              { -10282, 10, -4 }
            },
            y {
              { 418, 10, -4 },
              { 14995, 10, -4 },
              { -16313, 10, -4 },
              { 6121, 10, -4 },
              { -7631, 10, -4 },
              { 12926, 10, -4 },
              { -10845, 10, -4 },
              { 328, 10, -4 },
              { 566, 10, -3 },
              { 19162, 10, -4 },
              { 19166, 10, -4 },
              { -20988, 10, -4 }
            },
            z {
              { -8, 10, -4 },
              { 9, 10, -4 },
              { 0, 10, 0 },
              { -2, 10, -4 },
              { 5, 10, -4 },
              { -8, 10, -4 },
              { -2, 10, -4 },
              { 6, 10, -4 },
              { -15, 10, -4 },
              { 8948, 10, -4 },
              { -8961, 10, -4 },
              { -1, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000824000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 6353, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 10148, 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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                  "21040471 1 18266741470358802464",
                  "23235685 24 18336541736970951061",
                  "23552333 60 18343022164142103905",
                  "23552423 10 18262521385954790799",
                  "29004967 10 18260554445726131937",
                  "5084963 1 18129658578471349475"
                }
              },
              {
                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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                  { 336, 10, -2 },
                  { 167, 10, -2 },
                  { 61, 10, -2 },
                  { 155, 10, -2 },
                  { 6, 10, -2 },
                  { 0, 10, 0 },
                  { -45, 10, -2 },
                  { 0, 10, 0 },
                  { -77, 10, -2 },
                  { 0, 10, 0 },
                  { 5, 10, -2 },
                  { -3, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 301461, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1013, 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 "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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          "12 0.15",
          "2 -0.09",
          "3 -0.57",
          "4 -0.37",
          "5 0.62",
          "6 0.3",
          "7 -0.14",
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        }
      },
      {
        urn {
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          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 {
          "2",
          "1 3 acceptor",
          "5 2 4 5 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      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 1
    }
  }
}