PC-Compounds ::= {
  {
    id {
      id cid 439665
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8
      },
      aid2 {
        5,
        14,
        6,
        15,
        7,
        16,
        8,
        6,
        7,
        9,
        8,
        10,
        11,
        12,
        13
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 9,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 2,
        top 5,
        bottom 8,
        below 10,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -5504, 10, -4 },
              { 8002, 10, -4 },
              { -30293, 10, -4 },
              { 27895, 10, -4 },
              { -6541, 10, -4 },
              { 6495, 10, -4 },
              { -18812, 10, -4 },
              { 18758, 10, -4 },
              { -797, 10, -3 },
              { 6155, 10, -4 },
              { -18121, 10, -4 },
              { -20298, 10, -4 },
              { 19093, 10, -4 },
              { 12, 10, -2 },
              { 15604, 10, -4 },
              { -28764, 10, -4 }
            },
            y {
              { 12108, 10, -4 },
              { -13207, 10, -4 },
              { 2271, 10, -4 },
              { 4038, 10, -4 },
              { 2678, 10, -4 },
              { -5288, 10, -4 },
              { -6099, 10, -4 },
              { 3499, 10, -4 },
              { 8582, 10, -4 },
              { -12039, 10, -4 },
              { -11772, 10, -4 },
              { -13073, 10, -4 },
              { 9579, 10, -4 },
              { 18702, 10, -4 },
              { -19106, 10, -4 },
              { 8435, 10, -4 }
            },
            z {
              { 6987, 10, -4 },
              { 7125, 10, -4 },
              { -447, 10, -4 },
              { 2123, 10, -4 },
              { -3713, 10, -4 },
              { -4562, 10, -4 },
              { -1463, 10, -4 },
              { -6051, 10, -4 },
              { -12845, 10, -4 },
              { -13185, 10, -4 },
              { 7871, 10, -4 },
              { -9758, 10, -4 },
              { -15257, 10, -4 },
              { 4524, 10, -4 },
              { 5711, 10, -4 },
              { 6919, 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 "0006B57100000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 82914, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35544, 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 {
                  "10857977 72 18130498746993887059",
                  "12897270 3 17846505828520794268",
                  "14390081 3 18272088296815744597",
                  "16714656 1 17561084717431264541",
                  "21040471 1 18187933931699430838",
                  "23552333 60 18262515884054192627",
                  "24536 1 17771900528517920740",
                  "29004967 10 17385730183670455845",
                  "5084963 1 18335145271694408172",
                  "5460574 1 7997974565640870071"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 14116, 10, -2 },
                  { 358, 10, -2 },
                  { 104, 10, -2 },
                  { 78, 10, -2 },
                  { 58, 10, -2 },
                  { 9, 10, -2 },
                  { 0, 10, 0 },
                  { -42, 10, -2 },
                  { -8, 10, -2 },
                  { -2, 10, -2 },
                  { 21, 10, -2 },
                  { -12, 10, -2 },
                  { 1, 10, -2 },
                  { -13, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 260732, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 884, 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 "2010.05.05"
            },
            value ivec {
              3,
              6,
              7,
              1,
              5,
              2,
              4,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.68",
          "13 0.06",
          "14 0.4",
          "15 0.4",
          "16 0.4",
          "2 -0.68",
          "3 -0.68",
          "4 -0.57",
          "5 0.28",
          "6 0.34",
          "7 0.28",
          "8 0.45"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
          "7",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}