PC-Compound ::= {
  id {
    id cid 1352217
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      33
    },
    element {
      br,
      br,
      o,
      o,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      18,
      18,
      18,
      20,
      21,
      21,
      21
    },
    aid2 {
      16,
      17,
      13,
      21,
      19,
      6,
      9,
      25,
      11,
      8,
      19,
      30,
      20,
      12,
      18,
      14,
      15,
      20,
      12,
      19,
      22,
      16,
      17,
      16,
      23,
      17,
      24,
      26,
      27,
      28,
      29,
      31,
      32,
      33
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 8,
      ltop -1,
      lbottom 7,
      right 20,
      rtop 10,
      rbottom 29,
      parity any,
      type planar
    }
  },
  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,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33
      },
      conformers {
        {
          x {
            { 53053, 10, -4 },
            { 4212, 10, -3 },
            { 58907, 10, -4 },
            { -2617, 10, -3 },
            { -56678, 10, -4 },
            { -43304, 10, -4 },
            { -1797, 10, -3 },
            { -5161, 10, -4 },
            { -63311, 10, -4 },
            { 18119, 10, -4 },
            { -41805, 10, -4 },
            { -536, 10, -2 },
            { 45503, 10, -4 },
            { 27266, 10, -4 },
            { 22664, 10, -4 },
            { 40958, 10, -4 },
            { 36356, 10, -4 },
            { -77997, 10, -4 },
            { -28185, 10, -4 },
            { 3845, 10, -4 },
            { 65389, 10, -4 },
            { -55095, 10, -4 },
            { 23692, 10, -4 },
            { 15616, 10, -4 },
            { -60618, 10, -4 },
            { -81834, 10, -4 },
            { -81382, 10, -4 },
            { -82455, 10, -4 },
            { 862, 10, -4 },
            { -19646, 10, -4 },
            { 64629, 10, -4 },
            { 6118, 10, -3 },
            { 75971, 10, -4 }
          },
          y {
            { -27174, 10, -4 },
            { 29202, 10, -4 },
            { 321, 10, -3 },
            { 19058, 10, -4 },
            { -12922, 10, -4 },
            { -11689, 10, -4 },
            { -2455, 10, -4 },
            { 1951, 10, -4 },
            { -1004, 10, -4 },
            { -4693, 10, -4 },
            { 1413, 10, -4 },
            { 87, 10, -2 },
            { 613, 10, -4 },
            { -15224, 10, -4 },
            { 8489, 10, -4 },
            { -1257, 10, -3 },
            { 11143, 10, -4 },
            { -201, 10, -4 },
            { 6915, 10, -4 },
            { -7474, 10, -4 },
            { 4713, 10, -4 },
            { 19401, 10, -4 },
            { -25496, 10, -4 },
            { 16771, 10, -4 },
            { -22246, 10, -4 },
            { -501, 10, -3 },
            { 10211, 10, -4 },
            { -5157, 10, -4 },
            { -18121, 10, -4 },
            { -12469, 10, -4 },
            { -4437, 10, -4 },
            { 13091, 10, -4 },
            { 6762, 10, -4 }
          },
          z {
            { -945, 10, -4 },
            { -2046, 10, -4 },
            { -1671, 10, -4 },
            { -345, 10, -4 },
            { 827, 10, -4 },
            { 336, 10, -4 },
            { -661, 10, -4 },
            { -907, 10, -4 },
            { 952, 10, -4 },
            { -102, 10, -3 },
            { 161, 10, -4 },
            { 517, 10, -4 },
            { -1455, 10, -4 },
            { -898, 10, -4 },
            { -136, 10, -3 },
            { -1115, 10, -4 },
            { -1579, 10, -4 },
            { 146, 10, -3 },
            { -381, 10, -4 },
            { -8, 10, -2 },
            { 10928, 10, -4 },
            { 47, 10, -3 },
            { -634, 10, -4 },
            { -146, 10, -3 },
            { 1052, 10, -4 },
            { 10515, 10, -4 },
            { 1493, 10, -4 },
            { -7224, 10, -4 },
            { -526, 10, -4 },
            { -552, 10, -4 },
            { 16878, 10, -4 },
            { 16566, 10, -4 },
            { 9085, 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 "0014A21900000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 509894, 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 { 50753, 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 {
                "10 15 18337945784130446328",
                "10354089 29 18413107264948951460",
                "10411042 1 18122344585218702470",
                "10595046 47 18341614849625586141",
                "10835480 77 18336821997268593293",
                "10968037 39 18410573994807035159",
                "11315181 36 17989489633013459753",
                "11524674 6 16486971796105679887",
                "11719270 70 18272084968237774078",
                "11724838 91 18272082829480567670",
                "12107183 9 17618505385136642915",
                "12166972 35 18259990374549545348",
                "12236239 1 18059857233674976259",
                "12516196 113 18130786763538306857",
                "12616971 3 17988916773531399655",
                "13073987 5 18270961241805286232",
                "13167372 99 18200317619620750369",
                "13167823 11 18411417297906995871",
                "13533116 47 18408605851043313542",
                "14170010 4 18411418410909836144",
                "1420 363 18040159513455687011",
                "14341114 176 18410859832436654215",
                "14461889 52 18263080092443750578",
                "14933364 13 18409169905098813549",
                "15475509 35 16516507955740841792",
                "15716309 27 18130785638478525279",
                "17834072 33 18411419526857508743",
                "17844677 252 18339368469981669605",
                "18222031 100 16660650639252905070",
                "19427546 62 18264210373855531302",
                "19489759 90 16153423940039484717",
                "20157964 124 18411702097472833962",
                "20645477 70 18339927005167919534",
                "21267235 1 18340493274866907278",
                "21315763 28 18411138022617834677",
                "21344244 78 18270948048161443904",
                "220451 1 14261349141857599205",
                "221357 26 18409450258772704764",
                "23035841 295 18187365437496930035",
                "23081809 10 17917711314591434997",
                "23536379 177 18412546492269727187",
                "23559900 14 18336542802734543089",
                "239999 70 18341899563145217126",
                "3004659 81 18334295344505020515",
                "335352 9 18410298021904925174",
                "34797466 226 17988934382950372445",
                "3545911 37 18409449193409519980",
                "4073 2 18041566952252391514",
                "4214541 1 18338237055473871541",
                "4325135 7 18341895203541882277",
                "4340502 62 18408317796651790602",
                "5104073 3 18270959021317666232",
                "54446538 1 18412263938956012425",
                "59755656 520 17095518534979587395",
                "7495541 125 17846775230249464459"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 41239, 10, -2 },
                { 2024, 10, -2 },
                { 229, 10, -2 },
                { 68, 10, -2 },
                { 2529, 10, -2 },
                { 37, 10, -2 },
                { -6, 10, -2 },
                { -168, 10, -2 },
                { -211, 10, -2 },
                { -437, 10, -2 },
                { 18, 10, -2 },
                { -5, 10, -1 },
                { 4, 10, -2 },
                { 14, 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 { 847807, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2446, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
            1,
            5,
            6,
            3,
            4,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "27",
        "1 -0.11",
        "10 0.09",
        "11 0.2",
        "12 -0.15",
        "13 0.08",
        "14 -0.15",
        "15 -0.15",
        "16 0.11",
        "17 0.11",
        "18 0.18",
        "19 0.72",
        "2 -0.11",
        "20 0.3",
        "21 0.28",
        "22 0.15",
        "23 0.15",
        "24 0.15",
        "25 0.27",
        "29 0.06",
        "3 -0.36",
        "30 0.37",
        "4 -0.57",
        "5 0.3",
        "6 -0.71",
        "7 -0.37",
        "8 -0.51",
        "9 -0.33"
      }
    },
    {
      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 { 5, 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 {
        "10",
        "1 1 hydrophobe",
        "1 2 hydrophobe",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 donor",
        "1 6 acceptor",
        "1 7 donor",
        "1 8 acceptor",
        "5 5 6 9 11 12 rings",
        "6 10 13 14 15 16 17 rings"
      }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 0,
    bond-chiral-undef 1,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 5
  }
}