PC-Compounds ::= {
  {
    id {
      id cid 11040
    },
    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,
        5,
        5,
        5,
        7,
        7,
        7
      },
      aid2 {
        4,
        12,
        6,
        7,
        6,
        5,
        6,
        8,
        9,
        10,
        11,
        13,
        14,
        15
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 8,
        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 {
              { -20391, 10, -4 },
              { 12321, 10, -4 },
              { 4992, 10, -4 },
              { -10838, 10, -4 },
              { -14765, 10, -4 },
              { 2859, 10, -4 },
              { 25823, 10, -4 },
              { -10899, 10, -4 },
              { -813, 10, -3 },
              { -25045, 10, -4 },
              { -14374, 10, -4 },
              { -20827, 10, -4 },
              { 28701, 10, -4 },
              { 26958, 10, -4 },
              { 32326, 10, -4 }
            },
            y {
              { 8047, 10, -4 },
              { -6471, 10, -4 },
              { 14307, 10, -4 },
              { -2272, 10, -4 },
              { -14028, 10, -4 },
              { 3054, 10, -4 },
              { -2636, 10, -4 },
              { -4955, 10, -4 },
              { -22593, 10, -4 },
              { -17155, 10, -4 },
              { -11334, 10, -4 },
              { 10057, 10, -4 },
              { 5895, 10, -4 },
              { -248, 10, -4 },
              { -11087, 10, -4 }
            },
            z {
              { 2028, 10, -4 },
              { 2742, 10, -4 },
              { -4075, 10, -4 },
              { 3943, 10, -4 },
              { -4832, 10, -4 },
              { 248, 10, -4 },
              { -54, 10, -4 },
              { 14551, 10, -4 },
              { -3285, 10, -4 },
              { -271, 10, -3 },
              { -15449, 10, -4 },
              { -7478, 10, -4 },
              { 6163, 10, -4 },
              { -10671, 10, -4 },
              { 2356, 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 "00002B2000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 42223, 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 { 1523, 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 9871751299444299690",
                  "16714656 1 18338239241290211966",
                  "18185500 45 18408882953527182002",
                  "20096714 4 18335709363887648905",
                  "21040471 1 18269839709558287137",
                  "23552423 10 18262799712667745510",
                  "24536 1 17678454392609562969",
                  "29004967 10 17822019691780266368",
                  "5460574 1 9655570803458450082"
                }
              },
              {
                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 },
                  { 291, 10, -2 },
                  { 128, 10, -2 },
                  { 67, 10, -2 },
                  { 117, 10, -2 },
                  { 3, 10, -2 },
                  { -1, 10, -2 },
                  { -47, 10, -2 },
                  { 3, 10, -2 },
                  { -4, 10, -1 },
                  { -19, 10, -2 },
                  { -5, 10, -2 },
                  { -3, 10, -2 },
                  { -24, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 230998, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 815, 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 {
              1,
              2,
              3,
              4,
              6,
              5
            }
          }
        }
      }
    },
    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",
          "12 0.4",
          "2 -0.43",
          "3 -0.57",
          "4 0.34",
          "6 0.66",
          "7 0.28"
        }
      },
      {
        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 {
          "3",
          "1 1 acceptor",
          "1 1 donor",
          "1 3 acceptor"
        }
      }
    },
    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
    }
  }
}