PC-Compound ::= {
  id {
    id cid 5289179
  },
  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
    },
    element {
      f,
      f,
      o,
      o,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      11,
      11,
      13,
      13,
      14,
      15,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      28
    },
    aid2 {
      21,
      22,
      15,
      16,
      8,
      9,
      10,
      9,
      12,
      12,
      32,
      33,
      12,
      15,
      13,
      11,
      29,
      14,
      16,
      14,
      30,
      31,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      34,
      24,
      35,
      25,
      26,
      27,
      36,
      27,
      37,
      28,
      38,
      28,
      39,
      40,
      41
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 40403, 10, -4 },
            { 3192, 10, -3 },
            { -33204, 10, -4 },
            { 17719, 10, -4 },
            { -9278, 10, -4 },
            { -15646, 10, -4 },
            { -38868, 10, -4 },
            { -22767, 10, -4 },
            { -5394, 10, -4 },
            { -495, 10, -4 },
            { 12473, 10, -4 },
            { -26419, 10, -4 },
            { 8392, 10, -4 },
            { 16978, 10, -4 },
            { -30898, 10, -4 },
            { 21739, 10, -4 },
            { -37654, 10, -4 },
            { 3612, 10, -3 },
            { -35746, 10, -4 },
            { -45451, 10, -4 },
            { 44697, 10, -4 },
            { 40383, 10, -4 },
            { -42037, 10, -4 },
            { -51741, 10, -4 },
            { 58178, 10, -4 },
            { 53864, 10, -4 },
            { -50034, 10, -4 },
            { 62763, 10, -4 },
            { -4654, 10, -4 },
            { 11815, 10, -4 },
            { 27396, 10, -4 },
            { -4085, 10, -3 },
            { -46898, 10, -4 },
            { -29603, 10, -4 },
            { -46966, 10, -4 },
            { -40709, 10, -4 },
            { -57969, 10, -4 },
            { 65103, 10, -4 },
            { 5743, 10, -3 },
            { -54931, 10, -4 },
            { 73259, 10, -4 }
          },
          y {
            { 5635, 10, -4 },
            { -18982, 10, -4 },
            { 4679, 10, -4 },
            { -1727, 10, -3 },
            { 11706, 10, -4 },
            { 30521, 10, -4 },
            { 29765, 10, -4 },
            { 12934, 10, -4 },
            { 22683, 10, -4 },
            { 1766, 10, -4 },
            { 273, 10, -3 },
            { 24539, 10, -4 },
            { 23584, 10, -4 },
            { 14031, 10, -4 },
            { 3806, 10, -4 },
            { -7661, 10, -4 },
            { -7806, 10, -4 },
            { -6672, 10, -4 },
            { -9632, 10, -4 },
            { -16091, 10, -4 },
            { 36, 10, -4 },
            { -12488, 10, -4 },
            { -20437, 10, -4 },
            { -26897, 10, -4 },
            { 97, 10, -3 },
            { -11553, 10, -4 },
            { -29069, 10, -4 },
            { -4824, 10, -4 },
            { -6306, 10, -4 },
            { 31983, 10, -4 },
            { 14971, 10, -4 },
            { 38409, 10, -4 },
            { 25389, 10, -4 },
            { -3161, 10, -4 },
            { -14658, 10, -4 },
            { -22136, 10, -4 },
            { -33623, 10, -4 },
            { 621, 10, -3 },
            { -16064, 10, -4 },
            { -37483, 10, -4 },
            { -4096, 10, -4 }
          },
          z {
            { 22049, 10, -4 },
            { -1768, 10, -3 },
            { 2236, 10, -3 },
            { 12457, 10, -4 },
            { 532, 10, -4 },
            { -9756, 10, -4 },
            { -4294, 10, -4 },
            { 2682, 10, -4 },
            { -7107, 10, -4 },
            { 4797, 10, -4 },
            { 1405, 10, -4 },
            { -3724, 10, -4 },
            { -10636, 10, -4 },
            { -6569, 10, -4 },
            { 10111, 10, -4 },
            { 5875, 10, -4 },
            { 3465, 10, -4 },
            { 2193, 10, -4 },
            { -10009, 10, -4 },
            { 11151, 10, -4 },
            { 10648, 10, -4 },
            { -9556, 10, -4 },
            { -16194, 10, -4 },
            { 4967, 10, -4 },
            { 7191, 10, -4 },
            { -13014, 10, -4 },
            { -8705, 10, -4 },
            { -4639, 10, -4 },
            { 1071, 10, -3 },
            { -16579, 10, -4 },
            { -9398, 10, -4 },
            { -9233, 10, -4 },
            { 123, 10, -4 },
            { -16168, 10, -4 },
            { 218, 10, -2 },
            { -26839, 10, -4 },
            { 10794, 10, -4 },
            { 13712, 10, -4 },
            { -22226, 10, -4 },
            { -1352, 10, -3 },
            { -7332, 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 "0050B4DB00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 873396, 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 { 45788, 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 {
                "10042902 136 18129664234975349415",
                "11014199 57 18052253187536313215",
                "11370993 144 17489034729817328041",
                "11552529 35 17489861639992445023",
                "12166972 35 17168426072616365599",
                "12422481 6 17918005983322973407",
                "12553582 1 18186809079896425627",
                "12633257 1 14979677766638400215",
                "13009979 54 18200608015608102995",
                "13583140 156 16415479311650847977",
                "13782708 43 18271526408479355346",
                "14114206 34 17095240307124758773",
                "14674994 50 17345168152393351935",
                "14767858 380 17969236667147032198",
                "14950920 106 15985104154060364331",
                "15131766 46 14637450296846619765",
                "15183329 4 12973871616188690202",
                "15537594 2 18260839150550099379",
                "16087824 20 18189612749772379093",
                "17349148 13 17458347429306263528",
                "1813 80 18410580621218945207",
                "18222031 100 18334571378095725338",
                "20028762 73 18340206396711250438",
                "21033648 144 13841709590220320622",
                "23559900 14 18410002243733154857",
                "23622692 118 18409166653719088301",
                "2838139 119 12324229581643334471",
                "34934 24 17824259298150669321",
                "3737641 26 18201446822331505150",
                "376196 1 16380003337543960653",
                "4280585 95 18188201104313654987",
                "463206 1 18117840134618088835",
                "5219985 13 17320412398575512949",
                "57527295 17 17313928802308202563",
                "7495541 125 18060699473337121218",
                "7970288 3 18338800147225309727"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 535, 10, 0 },
                { 1375, 10, -2 },
                { 322, 10, -2 },
                { 156, 10, -2 },
                { 872, 10, -2 },
                { 129, 10, -2 },
                { 27, 10, -2 },
                { -969, 10, -2 },
                { -7, 10, -2 },
                { -475, 10, -2 },
                { -125, 10, -2 },
                { 12, 10, -2 },
                { -35, 10, -2 },
                { 28, 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 { 1207561, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2824, 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 "2012.02.08"
          },
          value ivec {
            1,
            4,
            10,
            12,
            6,
            3,
            2,
            5,
            11,
            9,
            8,
            7
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "41",
        "1 -0.19",
        "10 -0.18",
        "11 0.01",
        "12 0.31",
        "13 -0.11",
        "14 -0.15",
        "15 0.57",
        "16 0.47",
        "17 0.09",
        "18 0.09",
        "19 -0.15",
        "2 -0.19",
        "20 -0.15",
        "21 0.19",
        "22 0.19",
        "23 -0.15",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 0.15",
        "3 -0.57",
        "30 0.15",
        "31 0.15",
        "32 0.4",
        "33 0.4",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.57",
        "40 0.15",
        "41 0.15",
        "5 0.33",
        "6 -0.57",
        "7 -0.88",
        "8 -0.24",
        "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 { 4, 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 {
        "9",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 7 cation",
        "1 7 donor",
        "3 5 6 9 cation",
        "5 5 6 8 9 12 rings",
        "6 17 19 20 23 24 27 rings",
        "6 18 21 22 25 26 28 rings",
        "6 5 9 10 11 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 28,
    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
  }
}