PC-Compounds ::= {
  {
    id {
      id cid 28558
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
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        o,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
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        8,
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      },
      aid2 {
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        7,
        6,
        8,
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        5,
        13,
        14,
        6,
        7,
        9,
        10,
        11,
        15,
        16,
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      },
      order {
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 7,
        below 9,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
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          6,
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          8,
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          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18
        },
        conformers {
          {
            x {
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              { -19053, 10, -4 },
              { 17514, 10, -4 },
              { -1223, 10, -3 },
              { -4429, 10, -4 },
              { 9656, 10, -4 },
              { -12082, 10, -4 },
              { 31069, 10, -4 },
              { -4019, 10, -4 },
              { 8935, 10, -4 },
              { 14571, 10, -4 },
              { 18027, 10, -4 },
              { -2125, 10, -3 },
              { -7506, 10, -4 },
              { 36427, 10, -4 },
              { 36659, 10, -4 },
              { 30913, 10, -4 },
              { -15437, 10, -4 }
            },
            y {
              { 16331, 10, -4 },
              { 5094, 10, -4 },
              { 3912, 10, -4 },
              { -18597, 10, -4 },
              { -6697, 10, -4 },
              { -7871, 10, -4 },
              { 5218, 10, -4 },
              { 261, 10, -3 },
              { -5857, 10, -4 },
              { -9433, 10, -4 },
              { -1672, 10, -3 },
              { 5636, 10, -4 },
              { -18229, 10, -4 },
              { -26901, 10, -4 },
              { -5715, 10, -4 },
              { 11797, 10, -4 },
              { 116, 10, -3 },
              { 23989, 10, -4 }
            },
            z {
              { 716, 10, -3 },
              { -10571, 10, -4 },
              { 1727, 10, -4 },
              { 1664, 10, -4 },
              { 4995, 10, -4 },
              { -848, 10, -4 },
              { -511, 10, -4 },
              { -3617, 10, -4 },
              { 15924, 10, -4 },
              { -11696, 10, -4 },
              { 3404, 10, -4 },
              { 11763, 10, -4 },
              { 6404, 10, -4 },
              { 5222, 10, -4 },
              { 1058, 10, -4 },
              { -1592, 10, -4 },
              { -14467, 10, -4 },
              { 36, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00006F8E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 46196, 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 { 35579, 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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                  "14390081 3 18342455937498043456",
                  "16714656 1 18338521935953427051",
                  "20096714 4 18122628249367347352",
                  "21040471 1 18337670798136916162",
                  "23235685 24 18410856525322496096",
                  "23552449 1 18339643472342113594",
                  "24536 1 18341894061022559082",
                  "5084963 1 17460052689888594059"
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 147, 10, -2 },
                  { 8, 10, -1 },
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                  { 27, 10, -2 },
                  { 8, 10, -2 },
                  { -62, 10, -2 },
                  { 64, 10, -2 },
                  { -8, 10, -1 },
                  { -22, 10, -2 },
                  { -24, 10, -2 },
                  { -13, 10, -2 },
                  { 3, 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 { 261332, 10, -3 }
              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 913, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            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 {
          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 0.36",
          "13 0.36",
          "14 0.36",
          "18 0.5",
          "2 -0.57",
          "3 -0.9",
          "4 -0.99",
          "5 0.33",
          "6 0.27",
          "7 0.66",
          "8 0.27"
        }
      },
      {
        urn {
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          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          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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          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "3 1 2 7 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}