PC-Compounds ::= {
  {
    id {
      id cid 444305
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8
      },
      aid2 {
        7,
        13,
        8,
        14,
        9,
        15,
        10,
        16,
        9,
        10,
        8,
        9,
        11,
        10,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 9,
        bottom 8,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 10,
        bottom 7,
        below 12,
        parity counterclockwise,
        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 {
              { -2804, 10, -4 },
              { 3053, 10, -4 },
              { -22706, 10, -4 },
              { 22768, 10, -4 },
              { -27477, 10, -4 },
              { 27386, 10, -4 },
              { -5285, 10, -4 },
              { 5115, 10, -4 },
              { -1952, 10, -3 },
              { 1947, 10, -3 },
              { -4284, 10, -4 },
              { 3877, 10, -4 },
              { -3061, 10, -4 },
              { 8823, 10, -4 },
              { -3197, 10, -3 },
              { 3208, 10, -3 }
            },
            y {
              { 10564, 10, -4 },
              { 7896, 10, -4 },
              { -13369, 10, -4 },
              { -1214, 10, -3 },
              { 7507, 10, -4 },
              { 7024, 10, -4 },
              { -1336, 10, -4 },
              { -2652, 10, -4 },
              { -1713, 10, -4 },
              { -1781, 10, -4 },
              { -9574, 10, -4 },
              { -12077, 10, -4 },
              { 17993, 10, -4 },
              { 6223, 10, -4 },
              { -134, 10, -2 },
              { -11587, 10, -4 }
            },
            z {
              { 13167, 10, -4 },
              { -14574, 10, -4 },
              { -5592, 10, -4 },
              { 7772, 10, -4 },
              { 1886, 10, -4 },
              { -3469, 10, -4 },
              { 5882, 10, -4 },
              { -5256, 10, -4 },
              { 547, 10, -4 },
              { -362, 10, -4 },
              { 13036, 10, -4 },
              { -10705, 10, -4 },
              { 6896, 10, -4 },
              { -22222, 10, -4 },
              { -8817, 10, -4 },
              { 10806, 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 "0006C79100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 47983, 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 { 50885, 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 17060331959223904507",
                  "12897270 3 17346889939645755060",
                  "12932764 1 18409172112126369729",
                  "15310529 11 18261115188076873515",
                  "20645464 45 15213306373547284948",
                  "29004967 10 17240489112809591224",
                  "369184 2 18408605846595255123"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 17058, 10, -2 },
                  { 374, 10, -2 },
                  { 109, 10, -2 },
                  { 105, 10, -2 },
                  { 1, 10, -2 },
                  { 13, 10, -2 },
                  { -7, 10, -2 },
                  { 27, 10, -2 },
                  { 1, 10, -2 },
                  { 13, 10, -2 },
                  { 8, 10, -2 },
                  { -14, 10, -2 },
                  { -18, 10, -2 },
                  { -46, 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 { 331979, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 102, 10, 0 }
              }
            }
          }
        },
        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 {
              1,
              6,
              9,
              2,
              7,
              5,
              8,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.68",
          "10 0.66",
          "13 0.4",
          "14 0.4",
          "15 0.5",
          "16 0.5",
          "2 -0.68",
          "3 -0.65",
          "4 -0.65",
          "5 -0.57",
          "6 -0.57",
          "7 0.34",
          "8 0.34",
          "9 0.66"
        }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 3 5 9 anion",
          "3 4 6 10 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      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 1
    }
  }
}