PC-Compounds ::= {
  {
    id {
      id cid 5325921
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
        4,
        9,
        6,
        17,
        9,
        5,
        7,
        10,
        6,
        8,
        9,
        11,
        12,
        13,
        14,
        15,
        16
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 7,
        bottom 5,
        below 10,
        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,
          17
        },
        conformers {
          {
            x {
              { 1397, 10, -4 },
              { 13423, 10, -4 },
              { 23339, 10, -4 },
              { -1107, 10, -3 },
              { -714, 10, -3 },
              { 6004, 10, -4 },
              { -20531, 10, -4 },
              { -17017, 10, -4 },
              { 11597, 10, -4 },
              { -15188, 10, -4 },
              { -16368, 10, -4 },
              { -30266, 10, -4 },
              { -22081, 10, -4 },
              { -24173, 10, -4 },
              { -22578, 10, -4 },
              { -12398, 10, -4 },
              { 7542, 10, -4 }
            },
            y {
              { -14692, 10, -4 },
              { 18601, 10, -4 },
              { -8978, 10, -4 },
              { -7522, 10, -4 },
              { 6619, 10, -4 },
              { 747, 10, -3 },
              { -13203, 10, -4 },
              { 17729, 10, -4 },
              { -6024, 10, -4 },
              { -8855, 10, -4 },
              { -12231, 10, -4 },
              { -8211, 10, -4 },
              { -23912, 10, -4 },
              { 16649, 10, -4 },
              { 17603, 10, -4 },
              { 27592, 10, -4 },
              { 26319, 10, -4 }
            },
            z {
              { -3175, 10, -4 },
              { 2871, 10, -4 },
              { 869, 10, -4 },
              { -3883, 10, -4 },
              { -1508, 10, -4 },
              { 467, 10, -4 },
              { 6581, 10, -4 },
              { -1746, 10, -4 },
              { -476, 10, -4 },
              { -13946, 10, -4 },
              { 16673, 10, -4 },
              { 6332, 10, -4 },
              { 4866, 10, -4 },
              { 6465, 10, -4 },
              { -11177, 10, -4 },
              { -825, 10, -4 },
              { 317, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0051446100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 66805, 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 { 15223, 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 {
                  "161256 15 18268162026539185348",
                  "16945 1 18410573950981766263",
                  "21040471 1 17977667511106340661",
                  "23552423 10 18187366570803878110",
                  "2748010 2 18411695512808233236",
                  "29004967 10 17899980735593940187",
                  "5084963 1 17917705829248538267"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16761, 10, -2 },
                  { 25, 10, -1 },
                  { 198, 10, -2 },
                  { 68, 10, -2 },
                  { 3, 10, -1 },
                  { 56, 10, -2 },
                  { 1, 10, -2 },
                  { -36, 10, -2 },
                  { 28, 10, -2 },
                  { -4, 10, -1 },
                  { 9, 10, -2 },
                  { -14, 10, -2 },
                  { -6, 10, -2 },
                  { 3, 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 { 343903, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 993, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.43",
          "17 0.45",
          "2 -0.53",
          "3 -0.57",
          "4 0.42",
          "5 -0.28",
          "6 0.09",
          "8 0.14",
          "9 0.71"
        }
      },
      {
        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 { 4, 10, -1 }
      },
      {
        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 2 donor",
          "1 3 acceptor",
          "5 1 4 5 6 9 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}