PC-Compound ::= {
  id {
    id cid 56593278
  },
  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,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55
    },
    element {
      o,
      o,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      23,
      23,
      24,
      25,
      25,
      26,
      26,
      27,
      28,
      28,
      28,
      29,
      29,
      29
    },
    aid2 {
      21,
      28,
      22,
      29,
      11,
      12,
      13,
      10,
      11,
      14,
      15,
      18,
      10,
      17,
      8,
      9,
      10,
      30,
      9,
      31,
      32,
      33,
      34,
      16,
      14,
      36,
      37,
      15,
      35,
      38,
      39,
      42,
      40,
      41,
      17,
      19,
      20,
      21,
      23,
      22,
      43,
      24,
      44,
      25,
      24,
      26,
      45,
      46,
      27,
      47,
      27,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      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,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      conformers {
        {
          x {
            { -474, 10, -2 },
            { 32921, 10, -4 },
            { 1799, 10, -4 },
            { 16498, 10, -4 },
            { -25301, 10, -4 },
            { 40333, 10, -4 },
            { 31466, 10, -4 },
            { 25149, 10, -4 },
            { 39991, 10, -4 },
            { 29267, 10, -4 },
            { 1495, 10, -3 },
            { -6816, 10, -4 },
            { -4981, 10, -4 },
            { -18421, 10, -4 },
            { -16654, 10, -4 },
            { 25529, 10, -4 },
            { 38427, 10, -4 },
            { -3702, 10, -3 },
            { 23657, 10, -4 },
            { 4927, 10, -3 },
            { -47947, 10, -4 },
            { 34672, 10, -4 },
            { -37785, 10, -4 },
            { 47492, 10, -4 },
            { -59641, 10, -4 },
            { -49479, 10, -4 },
            { -60408, 10, -4 },
            { -5905, 10, -3 },
            { 19482, 10, -4 },
            { 32141, 10, -4 },
            { 19389, 10, -4 },
            { 21517, 10, -4 },
            { 46327, 10, -4 },
            { 44109, 10, -4 },
            { 2032, 10, -4 },
            { -10642, 10, -4 },
            { -106, 10, -3 },
            { -8317, 10, -4 },
            { -24902, 10, -4 },
            { -12707, 10, -4 },
            { -22048, 10, -4 },
            { -14575, 10, -4 },
            { 1351, 10, -3 },
            { 59408, 10, -4 },
            { -29573, 10, -4 },
            { 56188, 10, -4 },
            { -68524, 10, -4 },
            { -5008, 10, -3 },
            { -69507, 10, -4 },
            { -56847, 10, -4 },
            { -67609, 10, -4 },
            { -61291, 10, -4 },
            { 19971, 10, -4 },
            { 14123, 10, -4 },
            { 14169, 10, -4 }
          },
          y {
            { -8983, 10, -4 },
            { -40922, 10, -4 },
            { -777, 10, -4 },
            { 17404, 10, -4 },
            { -8124, 10, -4 },
            { 13852, 10, -4 },
            { 36314, 10, -4 },
            { 44954, 10, -4 },
            { 42738, 10, -4 },
            { 21558, 10, -4 },
            { 4033, 10, -4 },
            { 3128, 10, -4 },
            { -3522, 10, -4 },
            { -6729, 10, -4 },
            { -13245, 10, -4 },
            { -501, 10, -3 },
            { 546, 10, -4 },
            { -1258, 10, -4 },
            { -18938, 10, -4 },
            { -8192, 10, -4 },
            { -1768, 10, -4 },
            { -27437, 10, -4 },
            { 6185, 10, -4 },
            { -22054, 10, -4 },
            { 5167, 10, -4 },
            { 1312, 10, -3 },
            { 12612, 10, -4 },
            { -8921, 10, -4 },
            { -4573, 10, -3 },
            { 40699, 10, -4 },
            { 40316, 10, -4 },
            { 54711, 10, -4 },
            { 51007, 10, -4 },
            { 36628, 10, -4 },
            { -7998, 10, -4 },
            { 1327, 10, -3 },
            { 3232, 10, -4 },
            { 5976, 10, -4 },
            { -3229, 10, -4 },
            { -23009, 10, -4 },
            { -15034, 10, -4 },
            { -16541, 10, -4 },
            { -22746, 10, -4 },
            { -4233, 10, -4 },
            { 6928, 10, -4 },
            { -2857, 10, -3 },
            { 5247, 10, -4 },
            { 18924, 10, -4 },
            { 18018, 10, -4 },
            { -15149, 10, -4 },
            { -135, 10, -2 },
            { 112, 10, -3 },
            { -56666, 10, -4 },
            { -42964, 10, -4 },
            { -42591, 10, -4 }
          },
          z {
            { 1623, 10, -3 },
            { -42, 10, -4 },
            { -923, 10, -4 },
            { -132, 10, -3 },
            { -989, 10, -4 },
            { -1275, 10, -4 },
            { -1748, 10, -4 },
            { 8768, 10, -4 },
            { 8799, 10, -4 },
            { -143, 10, -3 },
            { -102, 10, -3 },
            { 10385, 10, -4 },
            { -13694, 10, -4 },
            { 11852, 10, -4 },
            { -1165, 10, -3 },
            { -832, 10, -4 },
            { -975, 10, -4 },
            { -3973, 10, -4 },
            { -516, 10, -4 },
            { -797, 10, -4 },
            { 468, 10, -3 },
            { -34, 10, -3 },
            { -15744, 10, -4 },
            { -482, 10, -4 },
            { 1563, 10, -4 },
            { -18862, 10, -4 },
            { -10209, 10, -4 },
            { 24456, 10, -4 },
            { 88, 10, -4 },
            { -11675, 10, -4 },
            { 16687, 10, -4 },
            { 5768, 10, -4 },
            { 582, 10, -3 },
            { 16742, 10, -4 },
            { -20843, 10, -4 },
            { 8685, 10, -4 },
            { 19722, 10, -4 },
            { -18, 10, -1 },
            { 19934, 10, -4 },
            { -8543, 10, -4 },
            { -21023, 10, -4 },
            { 1491, 10, -3 },
            { -353, 10, -4 },
            { -902, 10, -4 },
            { -22781, 10, -4 },
            { -35, 10, -3 },
            { 7782, 10, -4 },
            { -28023, 10, -4 },
            { -12648, 10, -4 },
            { 3319, 10, -3 },
            { 19381, 10, -4 },
            { 28215, 10, -4 },
            { 312, 10, -4 },
            { -9056, 10, -4 },
            { 9139, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.05.21"
              },
              value sval "035F8B7E00000003"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1376598, 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 { 45848, 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 {
                "10411042 1 18051410665798887134",
                "1100329 8 18268424823789847962",
                "11135609 201 17768246069711091697",
                "11370993 144 18334578997863704085",
                "11545043 162 17749113275177106355",
                "12128747 34 18115022983784409421",
                "12166972 35 18060130999222385433",
                "12236239 1 17632571630596120663",
                "12342043 65 17896059705705600699",
                "12616971 3 17846787316751840625",
                "12730499 353 18263654007712402488",
                "13583140 156 18408323263934181495",
                "13782708 43 17749394749769494771",
                "13785724 45 17912094840992203630",
                "13878862 14 18265309812073699477",
                "13955234 65 18411140259836970906",
                "15081414 286 18341618066720023990",
                "15131766 46 17985831669345025041",
                "15348495 7 18261117391748524555",
                "15439362 3 18196090169965491476",
                "15927050 60 18052820549253960630",
                "17349148 13 17346315960395750327",
                "17844677 252 18411422800160885869",
                "17913733 40 18195253432087173448",
                "20511986 3 17559935736422972780",
                "20832881 197 18188205377927570498",
                "21033648 29 17894907469048768297",
                "2132832 1 18059857208116650480",
                "21585480 29 17759826010441511267",
                "21792961 116 18189054188805652646",
                "22033318 11 17627822745956059073",
                "22122407 14 18271816692391805601",
                "23559900 14 18410569574331068090",
                "3178227 256 18408892854223163698",
                "394071 54 18131071506979965238",
                "4144715 1 18187938261617438993",
                "46194498 28 17748835094377203926",
                "495365 180 18338793532974965960",
                "5104073 3 18263358251779321273",
                "57724786 102 18343306972472865713",
                "6443956 14 18409728422814595796",
                "6697151 62 18119505679379006734",
                "7399639 24 17902238041534846907",
                "79837 15 17545309139792887056",
                "9777508 108 17619628420870121344",
                "9896288 288 17113519976422044128",
                "9981440 41 17978780534938912664",
                "9995097 60 18333732412127263011"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 56514, 10, -2 },
                { 1389, 10, -2 },
                { 491, 10, -2 },
                { 143, 10, -2 },
                { 174, 10, -1 },
                { 143, 10, -2 },
                { -3, 10, -1 },
                { 154, 10, -2 },
                { -117, 10, -2 },
                { -1089, 10, -2 },
                { -9, 10, -1 },
                { 296, 10, -2 },
                { 1, 10, -1 },
                { 218, 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 { 1233544, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 307, 10, 0 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            3,
            53,
            35,
            23,
            11,
            37,
            49,
            8,
            54,
            40,
            20,
            44,
            26,
            32,
            5,
            39,
            30,
            42,
            48,
            14,
            16,
            43,
            10,
            27,
            50,
            15,
            46,
            12,
            36,
            6,
            47,
            24,
            52,
            19,
            29,
            55,
            9,
            22,
            57,
            56,
            41,
            1,
            34,
            33,
            45,
            28,
            21,
            25,
            51,
            18,
            38,
            17,
            4,
            13,
            7,
            31,
            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 {
        "40",
        "1 -0.36",
        "10 0.59",
        "11 0.41",
        "12 0.37",
        "13 0.37",
        "14 0.37",
        "15 0.37",
        "17 0.31",
        "18 0.1",
        "19 -0.15",
        "2 -0.36",
        "20 -0.15",
        "21 0.08",
        "22 0.08",
        "23 -0.15",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 0.28",
        "29 0.28",
        "3 -0.84",
        "30 0.1",
        "31 0.1",
        "32 0.1",
        "33 0.1",
        "34 0.1",
        "4 -0.62",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "49 0.15",
        "5 -0.84",
        "6 -0.62",
        "7 -0.07",
        "8 -0.2",
        "9 -0.2"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 68, 10, -1 }
    },
    {
      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 {
        "9",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 5 cation",
        "3 3 4 11 cation",
        "3 4 6 10 cation",
        "6 16 17 19 20 22 24 rings",
        "6 18 21 23 25 26 27 rings",
        "6 3 5 12 13 14 15 rings",
        "6 4 6 10 11 16 17 rings"
      }
    }
  },
  count {
    heavy-atom 29,
    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
  }
}