PC-Compounds ::= {
  {
    id {
      id cid 970
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        6,
        7
      },
      aid2 {
        8,
        12,
        7,
        9,
        13,
        8,
        9,
        7,
        8,
        10,
        11,
        9
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { -29675, 10, -4 },
              { 4563, 10, -4 },
              { 28324, 10, -4 },
              { -22438, 10, -4 },
              { 20966, 10, -4 },
              { -6221, 10, -4 },
              { 5334, 10, -4 },
              { -19981, 10, -4 },
              { 19127, 10, -4 },
              { -5417, 10, -4 },
              { -5327, 10, -4 },
              { -38659, 10, -4 },
              { 37474, 10, -4 }
            },
            y {
              { 10187, 10, -4 },
              { -15054, 10, -4 },
              { -6633, 10, -4 },
              { -11319, 10, -4 },
              { 15096, 10, -4 },
              { 683, 10, -3 },
              { -2862, 10, -4 },
              { 656, 10, -4 },
              { 3099, 10, -4 },
              { 12794, 10, -4 },
              { 13283, 10, -4 },
              { 6256, 10, -4 },
              { -3103, 10, -4 }
            },
            z {
              { -24, 10, -4 },
              { -6, 10, -4 },
              { 2, 10, -3 },
              { -217, 10, -4 },
              { -284, 10, -4 },
              { 295, 10, -4 },
              { 79, 10, -4 },
              { 35, 10, -4 },
              { 101, 10, -4 },
              { 9445, 10, -4 },
              { -851, 10, -3 },
              { -253, 10, -4 },
              { -212, 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 "000003CA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 9379, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40995, 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 {
                  "12897270 3 18410855460291783149",
                  "12932764 1 17385715885539704609",
                  "14325111 11 18410575119149547744",
                  "14390081 3 18413105074067536361",
                  "19973954 147 18410014368151037577",
                  "21040471 1 18338797948005874824",
                  "23552423 10 18334295383233683006",
                  "29004967 10 18410297994879632651",
                  "3248919 1 17203335498136428461",
                  "5084963 1 18343021103311529312"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 15587, 10, -2 },
                  { 415, 10, -2 },
                  { 133, 10, -2 },
                  { 56, 10, -2 },
                  { 59, 10, -2 },
                  { 5, 10, -2 },
                  { 0, 10, 0 },
                  { -52, 10, -2 },
                  { -2, 10, -2 },
                  { -1, 10, -1 },
                  { -1, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { -1, 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 { 304552, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 923, 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 {
              1,
              2,
              6,
              7,
              4,
              5,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 -0.65",
          "12 0.5",
          "13 0.5",
          "2 -0.57",
          "3 -0.65",
          "4 -0.57",
          "5 -0.57",
          "6 0.12",
          "7 0.51",
          "8 0.66",
          "9 0.72"
        }
      },
      {
        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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 anion",
          "3 1 4 8 anion",
          "3 3 5 9 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}