PC-Compounds ::= {
  {
    id {
      id cid 6918889
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        12,
        12,
        12
      },
      aid2 {
        11,
        13,
        13,
        5,
        11,
        18,
        6,
        7,
        9,
        14,
        10,
        15,
        9,
        10,
        13,
        16,
        17,
        12,
        19,
        20,
        21
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
          {
            x {
              { 32411, 10, -4 },
              { -40573, 10, -4 },
              { -36933, 10, -4 },
              { 23188, 10, -4 },
              { 9421, 10, -4 },
              { 4487, 10, -4 },
              { 59, 10, -3 },
              { -18111, 10, -4 },
              { -928, 10, -3 },
              { -13177, 10, -4 },
              { 33509, 10, -4 },
              { 47102, 10, -4 },
              { -32635, 10, -4 },
              { 10695, 10, -4 },
              { 4298, 10, -4 },
              { -12837, 10, -4 },
              { -19807, 10, -4 },
              { 25986, 10, -4 },
              { 48332, 10, -4 },
              { 54897, 10, -4 },
              { 48125, 10, -4 }
            },
            y {
              { 14733, 10, -4 },
              { -7978, 10, -4 },
              { 14305, 10, -4 },
              { -6965, 10, -4 },
              { -471, 10, -3 },
              { 8336, 10, -4 },
              { -15506, 10, -4 },
              { -209, 10, -4 },
              { 10587, 10, -4 },
              { -13256, 10, -4 },
              { 2515, 10, -4 },
              { -4016, 10, -4 },
              { 2163, 10, -4 },
              { 17187, 10, -4 },
              { -25725, 10, -4 },
              { 20856, 10, -4 },
              { -21865, 10, -4 },
              { -16752, 10, -4 },
              { -9978, 10, -4 },
              { 3646, 10, -4 },
              { -10466, 10, -4 }
            },
            z {
              { 12, 10, -4 },
              { -2, 10, -4 },
              { 11, 10, -4 },
              { 5, 10, -4 },
              { 8, 10, -4 },
              { -3, 10, -4 },
              { 1, 10, -3 },
              { -12, 10, -4 },
              { -12, 10, -4 },
              { -1, 10, -4 },
              { -8, 10, -4 },
              { -7, 10, -4 },
              { 1, 10, -4 },
              { -7, 10, -4 },
              { 17, 10, -4 },
              { -18, 10, -4 },
              { 2, 10, -4 },
              { 9, 10, -4 },
              { 9078, 10, -4 },
              { -317, 10, -4 },
              { -878, 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 "006992E900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 351828, 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 { 30508, 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 {
                  "10608611 8 18411979186861057256",
                  "11062470 55 18410575080368118124",
                  "11132069 177 18342731931874749984",
                  "11401426 45 18342451534676354701",
                  "11543360 7 15769481119022470325",
                  "12032990 46 18410580603770102211",
                  "12119455 92 17489866016653556774",
                  "12932764 1 13840540826355052266",
                  "13380535 76 18411702084261436614",
                  "13690532 89 18408603643620046962",
                  "14325111 11 18410575080494783617",
                  "14943859 89 17847056688209985286",
                  "14993402 34 18334855030394001711",
                  "15196674 1 18410856577030934660",
                  "17846911 113 18341889684471944632",
                  "18186145 218 18411139095531626700",
                  "200 152 17632857512467453830",
                  "20528008 55 18412823611928007968",
                  "21267235 1 18410019852766317258",
                  "23402539 116 18272643537202500236",
                  "23402655 69 18272929388703594517",
                  "23463225 33 18335417941919667970",
                  "23559900 14 18272089371222304366",
                  "366044 4 18410855455844159802",
                  "4990 188 18059862744392310942",
                  "5104073 3 18410011056910426008",
                  "69090 78 18343861138795946166",
                  "7364860 26 18195808471027774690"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 24494, 10, -2 },
                  { 765, 10, -2 },
                  { 145, 10, -2 },
                  { 59, 10, -2 },
                  { 29, 10, -1 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -88, 10, -2 },
                  { 0, 10, 0 },
                  { -3, 10, -1 },
                  { 0, 10, 0 },
                  { 2, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 51057, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1387, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.57",
          "10 -0.15",
          "11 0.57",
          "12 0.06",
          "13 0.98",
          "14 0.15",
          "15 0.15",
          "16 0.15",
          "17 0.15",
          "18 0.37",
          "2 -0.9",
          "3 -0.9",
          "4 -0.55",
          "5 0.12",
          "6 -0.15",
          "7 -0.15",
          "8 -0.18",
          "9 -0.15"
        }
      },
      {
        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 { 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "3 2 3 13 anion",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      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
    }
  }
}