PC-Compounds ::= {
  {
    id {
      id cid 39800
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        s,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
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        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7
      },
      aid2 {
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        7,
        4,
        4,
        5,
        6,
        8,
        9,
        10,
        7,
        11,
        12
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { 8756, 10, -4 },
              { -11419, 10, -4 },
              { -5397, 10, -4 },
              { -3149, 10, -4 },
              { -18646, 10, -4 },
              { 11449, 10, -4 },
              { 18407, 10, -4 },
              { -19863, 10, -4 },
              { -26295, 10, -4 },
              { -19859, 10, -4 },
              { 15592, 10, -4 },
              { 29214, 10, -4 }
            },
            y {
              { -1547, 10, -3 },
              { 16623, 10, -4 },
              { -6054, 10, -4 },
              { 7615, 10, -4 },
              { -11818, 10, -4 },
              { 10252, 10, -4 },
              { -1149, 10, -4 },
              { -17999, 10, -4 },
              { -4004, 10, -4 },
              { -18001, 10, -4 },
              { 2021, 10, -3 },
              { -1576, 10, -4 }
            },
            z {
              { -3, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { -2, 10, -4 },
              { 3, 10, -4 },
              { 2, 10, -4 },
              { 2, 10, -4 },
              { -894, 10, -3 },
              { 4, 10, -4 },
              { 8945, 10, -4 },
              { 4, 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 "00009B7800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 64802, 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 { 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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                  "18185500 45 18124874817921759807",
                  "20096714 4 18050288059529852624",
                  "21040471 1 18050286964339656832",
                  "23552423 10 18188780444221220870",
                  "29004967 10 18118969336774059171"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13706, 10, -2 },
                  { 215, 10, -2 },
                  { 181, 10, -2 },
                  { 6, 10, -1 },
                  { 34, 10, -2 },
                  { 1, 10, -1 },
                  { 0, 10, 0 },
                  { -39, 10, -2 },
                  { 0, 10, 0 },
                  { 2, 10, -1 },
                  { 0, 10, 0 },
                  { -3, 10, -2 },
                  { -4, 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 { 262956, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 862, 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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          "11 0.15",
          "12 0.15",
          "2 -0.57",
          "3 -0.37",
          "4 0.62",
          "5 0.3",
          "6 -0.14",
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        }
      },
      {
        urn {
          label "Count",
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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 2 acceptor",
          "5 1 3 4 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}