PC-Compound ::= {
  id {
    id cid 9584295
  },
  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,
      34,
      35,
      36,
      37,
      38
    },
    element {
      cl,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      7,
      7,
      7,
      9,
      9,
      10,
      11,
      11,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21
    },
    aid2 {
      22,
      3,
      8,
      15,
      10,
      8,
      12,
      6,
      12,
      33,
      17,
      8,
      9,
      10,
      11,
      13,
      14,
      12,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      17,
      18,
      19,
      34,
      20,
      35,
      21,
      36,
      22,
      37,
      22,
      38
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 6,
      ltop -1,
      lbottom 5,
      right 17,
      rtop 16,
      rbottom 34,
      parity same,
      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,
        34,
        35,
        36,
        37,
        38
      },
      conformers {
        {
          x {
            { -7798, 10, -3 },
            { 46092, 10, -4 },
            { 55625, 10, -4 },
            { 21998, 10, -4 },
            { -1722, 10, -4 },
            { -12911, 10, -4 },
            { 34722, 10, -4 },
            { 33401, 10, -4 },
            { 23032, 10, -4 },
            { 48653, 10, -4 },
            { 10874, 10, -4 },
            { 10976, 10, -4 },
            { 23019, 10, -4 },
            { 55865, 10, -4 },
            { 49917, 10, -4 },
            { -37094, 10, -4 },
            { -23682, 10, -4 },
            { -48266, 10, -4 },
            { -38269, 10, -4 },
            { -60965, 10, -4 },
            { -50968, 10, -4 },
            { -62316, 10, -4 },
            { 1677, 10, -4 },
            { 12916, 10, -4 },
            { 28921, 10, -4 },
            { 27274, 10, -4 },
            { 53727, 10, -4 },
            { 66711, 10, -4 },
            { 52888, 10, -4 },
            { 55904, 10, -4 },
            { 55781, 10, -4 },
            { 41024, 10, -4 },
            { -1837, 10, -4 },
            { -23324, 10, -4 },
            { -47342, 10, -4 },
            { -29601, 10, -4 },
            { -69719, 10, -4 },
            { -5187, 10, -3 }
          },
          y {
            { -12277, 10, -4 },
            { 11967, 10, -4 },
            { 2474, 10, -4 },
            { 14101, 10, -4 },
            { 12595, 10, -4 },
            { 5251, 10, -4 },
            { -6821, 10, -4 },
            { 6978, 10, -4 },
            { -14532, 10, -4 },
            { -8936, 10, -4 },
            { -7692, 10, -4 },
            { 6216, 10, -4 },
            { -29456, 10, -4 },
            { -2179, 10, -3 },
            { 2589, 10, -3 },
            { 6311, 10, -4 },
            { 12412, 10, -4 },
            { 145, 10, -2 },
            { -7494, 10, -4 },
            { 8728, 10, -4 },
            { -13267, 10, -4 },
            { -5156, 10, -4 },
            { -13467, 10, -4 },
            { -3357, 10, -3 },
            { -33273, 10, -4 },
            { -33211, 10, -4 },
            { -27407, 10, -4 },
            { -2037, 10, -3 },
            { -27891, 10, -4 },
            { 27799, 10, -4 },
            { 2782, 10, -3 },
            { 3223, 10, -3 },
            { 22728, 10, -4 },
            { 23472, 10, -4 },
            { 25324, 10, -4 },
            { -14038, 10, -4 },
            { 15172, 10, -4 },
            { -241, 10, -2 }
          },
          z {
            { -32, 10, -4 },
            { -14, 10, -4 },
            { -25, 10, -4 },
            { -2, 10, -4 },
            { 16, 10, -4 },
            { 11, 10, -4 },
            { -2, 10, -4 },
            { -9, 10, -4 },
            { 19, 10, -4 },
            { -1, 10, -3 },
            { 23, 10, -4 },
            { 1, 10, -3 },
            { 32, 10, -4 },
            { -2, 10, -4 },
            { -22, 10, -4 },
            { 16, 10, -4 },
            { 18, 10, -4 },
            { 28, 10, -4 },
            { -13, 10, -4 },
            { 11, 10, -4 },
            { -32, 10, -4 },
            { -21, 10, -4 },
            { 46, 10, -4 },
            { -942, 10, -4 },
            { -8358, 10, -4 },
            { 9392, 10, -4 },
            { -915, 10, -3 },
            { 561, 10, -4 },
            { 8586, 10, -4 },
            { 892, 10, -3 },
            { -9041, 10, -4 },
            { 48, 10, -4 },
            { 9, 10, -4 },
            { 3, 10, -3 },
            { 48, 10, -4 },
            { -25, 10, -4 },
            { 22, 10, -4 },
            { -54, 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 "00923EA700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 536304, 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 { 35631, 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 {
                "10299344 5 18273217508822744131",
                "10411042 1 18194683658496542830",
                "10595046 47 18412263926408480417",
                "10835480 77 18336256878198724197",
                "11315181 36 18343867728135660321",
                "11524674 6 16630807734177070039",
                "11719270 70 18341325617896267114",
                "12107183 9 17621324533256430097",
                "12166972 35 18334861614505773484",
                "12236239 1 18272934912442980641",
                "12516196 113 18201999941273123113",
                "12596602 18 17846784009653156601",
                "12616971 3 17917700297499375708",
                "12730499 353 18411141350674202826",
                "12788726 201 17274829000187007009",
                "13167823 11 18413387618496092653",
                "13402501 40 18335422374426475691",
                "13533116 47 18343864420066265536",
                "13685833 64 18335706053158843339",
                "14251732 16 18410012173934224921",
                "14341114 176 18410859862865487037",
                "14461889 52 18264485255772450888",
                "14528608 73 18410858776127997932",
                "15183329 4 18334011671048574891",
                "15196674 1 18410856559750702275",
                "15537594 2 17988921193564683871",
                "15716309 27 18272652359877618311",
                "16990366 60 18051979113395473774",
                "16993438 75 17970356034061595107",
                "17492 89 18124876759373818462",
                "17834072 33 18412825785144646869",
                "17844677 252 18411143498047658949",
                "17857418 61 18410854352638561619",
                "18222031 100 16877664552326001556",
                "19427546 62 18263646337264698160",
                "200 152 18272651238406026385",
                "20028762 73 18271242721273000446",
                "20645477 70 18411700941989741206",
                "21197605 99 18340209690814048927",
                "21267235 1 18341899554528544798",
                "21315763 28 18411135818782673107",
                "21623969 137 18343025488816445711",
                "23522609 53 18120406222436841516",
                "23536379 177 18411700972102043617",
                "23557571 272 17240763921886575269",
                "23559900 14 18339354279974408217",
                "239999 70 18272375235402494782",
                "3004659 81 18260266321834039963",
                "335352 9 18409736171558018684",
                "34797466 226 17703518777972207212",
                "3545911 37 18410012135268885257",
                "4073 2 18041847327764771803",
                "4214541 1 18410855417938566305",
                "4325135 7 18409449214895016636",
                "4340502 62 18343012329374027096",
                "465052 167 18272934895294636918",
                "5104073 3 18341891857456605600",
                "59755656 215 18261395520302620214",
                "7495541 125 17847054497760931432",
                "999808 66 18041290950224500651"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 42971, 10, -2 },
                { 1907, 10, -2 },
                { 242, 10, -2 },
                { 6, 10, -1 },
                { 2094, 10, -2 },
                { 49, 10, -2 },
                { 0, 10, 0 },
                { 303, 10, -2 },
                { -2, 10, -2 },
                { -286, 10, -2 },
                { 0, 10, 0 },
                { 6, 10, -2 },
                { 2, 10, -2 },
                { -1, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 925112, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 24, 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 "2012.02.08"
          },
          value ivec {
            1,
            13,
            7,
            10,
            6,
            14,
            12,
            9,
            4,
            11,
            5,
            3,
            8,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "28",
        "1 -0.18",
        "10 0.11",
        "11 -0.15",
        "12 0.41",
        "13 0.14",
        "14 0.18",
        "15 0.26",
        "16 0.09",
        "17 0.3",
        "18 -0.15",
        "19 -0.15",
        "2 0.31",
        "20 -0.15",
        "21 -0.15",
        "22 0.18",
        "23 0.15",
        "3 -0.71",
        "33 0.4",
        "34 0.06",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "4 -0.57",
        "5 -0.46",
        "6 -0.49",
        "8 0.11",
        "9 -0.14"
      }
    },
    {
      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 "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "7",
        "1 3 acceptor",
        "1 5 donor",
        "1 6 acceptor",
        "3 4 5 12 cation",
        "5 2 3 7 8 10 rings",
        "6 16 18 19 20 21 22 rings",
        "6 4 7 8 9 11 12 rings"
      }
    }
  },
  count {
    heavy-atom 22,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}