PC-Compound ::= {
  id {
    id cid 609822
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21
    },
    element {
      cl,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      12,
      12,
      13,
      14
    },
    aid2 {
      11,
      5,
      9,
      14,
      5,
      7,
      8,
      6,
      10,
      15,
      11,
      16,
      12,
      17,
      10,
      14,
      18,
      13,
      13,
      19,
      20,
      21
    },
    order {
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      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 {
            { 45128, 10, -4 },
            { -16025, 10, -4 },
            { -41288, 10, -4 },
            { 736, 10, -3 },
            { -5906, 10, -4 },
            { -1075, 10, -3 },
            { 18522, 10, -4 },
            { 9024, 10, -4 },
            { -2756, 10, -3 },
            { -24853, 10, -4 },
            { 31348, 10, -4 },
            { 21848, 10, -4 },
            { 3301, 10, -3 },
            { -39859, 10, -4 },
            { -5034, 10, -4 },
            { 17401, 10, -4 },
            { 584, 10, -4 },
            { -32105, 10, -4 },
            { 23148, 10, -4 },
            { 42943, 10, -4 },
            { -48925, 10, -4 }
          },
          y {
            { -12969, 10, -4 },
            { 3586, 10, -4 },
            { 15952, 10, -4 },
            { 224, 10, -4 },
            { -5441, 10, -4 },
            { -18263, 10, -4 },
            { -8142, 10, -4 },
            { 14073, 10, -4 },
            { -3595, 10, -4 },
            { -17082, 10, -4 },
            { -2657, 10, -4 },
            { 19558, 10, -4 },
            { 11193, 10, -4 },
            { 3564, 10, -4 },
            { -27436, 10, -4 },
            { -18961, 10, -4 },
            { 20922, 10, -4 },
            { -25095, 10, -4 },
            { 30342, 10, -4 },
            { 15608, 10, -4 },
            { -2734, 10, -4 }
          },
          z {
            { 2, 10, -4 },
            { -5, 10, -4 },
            { 9, 10, -4 },
            { 1, 10, -4 },
            { -4, 10, -4 },
            { -2, 10, -4 },
            { 4, 10, -4 },
            { -3, 10, -4 },
            { -2, 10, -4 },
            { 0, 10, 0 },
            { 4, 10, -4 },
            { -3, 10, -4 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 6, 10, -4 },
            { -7, 10, -4 },
            { 3, 10, -4 },
            { -7, 10, -4 },
            { -1, 10, -4 },
            { -1, 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 "00094E1E00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 218197, 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 { 20301, 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 {
                "10130415 120 18410570678448626618",
                "10608611 8 18339640173717858321",
                "11471102 20 18410570691201744052",
                "116883 192 18127982914514196684",
                "124424 183 18411699880832015183",
                "12500047 106 18270395113296347930",
                "12932764 1 17487620955358754450",
                "13296908 3 18335985375676657970",
                "13380535 76 18341895177825144279",
                "13571099 22 18272091604061693418",
                "13675066 3 18408324410204672066",
                "13922767 16 18342454829011326768",
                "14144814 61 18410856611184730483",
                "14178342 30 17978493554114600666",
                "14325111 11 18338516459854105443",
                "14965852 173 18338797926351969647",
                "15099037 51 18338797814566671647",
                "15196674 1 18410575110443445188",
                "15375462 189 17895184455684220586",
                "15442244 35 18411138030585458992",
                "15536298 74 18341893034794335776",
                "17804303 29 18408609153725510262",
                "17834072 8 18410292471556958460",
                "18186145 218 17822003233481548502",
                "18511873 20 18411418401549774802",
                "200 152 17775279478300908503",
                "20279233 1 15410897370433645342",
                "20645477 70 18341895199342243934",
                "20871998 22 18271249297088853094",
                "21267235 1 18410582798488094315",
                "21501502 16 18338515373253857430",
                "21524375 3 18411135814835923959",
                "23402539 116 18131341973944849509",
                "23402655 69 18341894108045854852",
                "23463225 33 18410856581563161950",
                "23559900 14 18272649056952887232",
                "335352 9 18338798905514530934",
                "4463277 17 18410294701615584604",
                "5104073 3 18410575123370604522",
                "633830 44 17603585257218912546",
                "6430166 295 18409445856351929617",
                "69090 78 18341608248403355119",
                "7364860 26 18270681004064058232",
                "74978 22 18339080496413166642",
                "77779 3 18336830887059260554",
                "7832392 63 18410008866281905776",
                "8809292 202 18333735732015748202",
                "93112 12 18411419556837903223",
                "9709674 26 18266462181631780446"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 27824, 10, -2 },
                { 781, 10, -2 },
                { 196, 10, -2 },
                { 61, 10, -2 },
                { 83, 10, -2 },
                { 17, 10, -2 },
                { 0, 10, 0 },
                { 23, 10, -2 },
                { 0, 10, 0 },
                { -18, 10, -2 },
                { 0, 10, 0 },
                { -5, 10, -2 },
                { -2, 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 { 597454, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1552, 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,
            3,
            2,
            4
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "21",
        "1 -0.18",
        "10 -0.15",
        "11 0.18",
        "12 -0.15",
        "13 -0.15",
        "14 0.59",
        "15 0.15",
        "16 0.15",
        "17 0.15",
        "18 0.15",
        "19 0.15",
        "2 -0.28",
        "20 0.15",
        "21 0.06",
        "3 -0.57",
        "4 0.05",
        "5 0.09",
        "6 -0.15",
        "7 -0.15",
        "8 -0.15",
        "9 0.05"
      }
    },
    {
      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 { 2, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "4",
        "1 2 acceptor",
        "1 3 acceptor",
        "5 2 5 6 9 10 rings",
        "6 4 7 8 11 12 13 rings"
      }
    }
  },
  count {
    heavy-atom 14,
    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 1
  }
}