PC-Compounds ::= {
  {
    id {
      id cid 11266
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        5,
        14,
        7,
        15,
        7,
        5,
        6,
        8,
        9,
        7,
        10,
        11,
        12,
        13
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 7,
        below 10,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 5008, 10, -4 },
              { -15044, 10, -4 },
              { -19812, 10, -4 },
              { 12437, 10, -4 },
              { 2386, 10, -4 },
              { 26994, 10, -4 },
              { -1197, 10, -3 },
              { 10707, 10, -4 },
              { 10853, 10, -4 },
              { 3455, 10, -4 },
              { 33646, 10, -4 },
              { 29433, 10, -4 },
              { 29073, 10, -4 },
              { 4676, 10, -4 },
              { -24281, 10, -4 }
            },
            y {
              { 15678, 10, -4 },
              { -14038, 10, -4 },
              { 7088, 10, -4 },
              { -642, 10, -3 },
              { 1889, 10, -4 },
              { -3188, 10, -4 },
              { -101, 10, -3 },
              { -17098, 10, -4 },
              { -4748, 10, -4 },
              { -7, 10, -4 },
              { -9725, 10, -4 },
              { 7167, 10, -4 },
              { -4693, 10, -4 },
              { 17396, 10, -4 },
              { -16109, 10, -4 }
            },
            z {
              { -2054, 10, -4 },
              { -2513, 10, -4 },
              { 4437, 10, -4 },
              { 3869, 10, -4 },
              { -4127, 10, -4 },
              { 687, 10, -4 },
              { -299, 10, -4 },
              { 2083, 10, -4 },
              { 146, 10, -2 },
              { -14862, 10, -4 },
              { 6416, 10, -4 },
              { 3255, 10, -4 },
              { -9954, 10, -4 },
              { 7513, 10, -4 },
              { 62, 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 "00002C0200000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 10964, 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 { 3051, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "139733 1 10447926187324959526",
                  "16714656 1 18338519621134697158",
                  "18185500 45 18334853913702699538",
                  "20096714 4 18410581716235151649",
                  "21040471 1 18197785405465327397",
                  "24536 1 18270667783479364415",
                  "29004967 10 16226055452865481360",
                  "5460574 1 9511455624093919474"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12645, 10, -2 },
                  { 299, 10, -2 },
                  { 123, 10, -2 },
                  { 66, 10, -2 },
                  { 115, 10, -2 },
                  { 14, 10, -2 },
                  { 0, 10, 0 },
                  { -41, 10, -2 },
                  { 28, 10, -2 },
                  { -27, 10, -2 },
                  { -8, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { -2, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 231044, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 807, 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 {
              3,
              4,
              5,
              6,
              1,
              8,
              2,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 -0.68",
          "14 0.4",
          "15 0.5",
          "2 -0.65",
          "3 -0.57",
          "5 0.34",
          "7 0.66"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 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 {
          "6",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 6 hydrophobe",
          "3 2 3 7 anion"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}