PC-Compound ::= {
  id {
    id cid 52907905
  },
  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 {
      o,
      o,
      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,
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      14,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20
    },
    aid2 {
      11,
      15,
      12,
      13,
      21,
      11,
      13,
      22,
      12,
      14,
      25,
      9,
      11,
      21,
      32,
      33,
      12,
      15,
      13,
      16,
      17,
      21,
      23,
      24,
      26,
      18,
      27,
      19,
      28,
      20,
      29,
      20,
      30,
      31
    },
    order {
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33
      },
      conformers {
        {
          x {
            { 153, 10, -4 },
            { 41256, 10, -4 },
            { -15859, 10, -4 },
            { 4729, 10, -3 },
            { -1643, 10, -3 },
            { 3427, 10, -3 },
            { 7601, 10, -4 },
            { 65518, 10, -4 },
            { 18201, 10, -4 },
            { -36633, 10, -4 },
            { -2746, 10, -4 },
            { 31771, 10, -4 },
            { -22175, 10, -4 },
            { 47419, 10, -4 },
            { 13723, 10, -4 },
            { -42712, 10, -4 },
            { -44421, 10, -4 },
            { -56581, 10, -4 },
            { -58289, 10, -4 },
            { -64368, 10, -4 },
            { 53013, 10, -4 },
            { -22358, 10, -4 },
            { 46444, 10, -4 },
            { 54081, 10, -4 },
            { 26337, 10, -4 },
            { 18312, 10, -4 },
            { -36833, 10, -4 },
            { -40193, 10, -4 },
            { -61316, 10, -4 },
            { -64367, 10, -4 },
            { -75168, 10, -4 },
            { 70118, 10, -4 },
            { 70551, 10, -4 }
          },
          y {
            { -24871, 10, -4 },
            { -17427, 10, -4 },
            { 13981, 10, -4 },
            { 15075, 10, -4 },
            { -8425, 10, -4 },
            { 3821, 10, -4 },
            { -4656, 10, -4 },
            { 20819, 10, -4 },
            { -13191, 10, -4 },
            { 4764, 10, -4 },
            { -12091, 10, -4 },
            { -939, 10, -3 },
            { 3932, 10, -4 },
            { 9225, 10, -4 },
            { -25477, 10, -4 },
            { 17054, 10, -4 },
            { -6735, 10, -4 },
            { 17846, 10, -4 },
            { -5946, 10, -4 },
            { 6345, 10, -4 },
            { 15346, 10, -4 },
            { -15973, 10, -4 },
            { 16924, 10, -4 },
            { 1283, 10, -4 },
            { 10065, 10, -4 },
            { -34927, 10, -4 },
            { 26131, 10, -4 },
            { -16452, 10, -4 },
            { 27413, 10, -4 },
            { -14881, 10, -4 },
            { 6963, 10, -4 },
            { 20798, 10, -4 },
            { 25154, 10, -4 }
          },
          z {
            { -4754, 10, -4 },
            { 995, 10, -4 },
            { 5792, 10, -4 },
            { -13784, 10, -4 },
            { -1156, 10, -4 },
            { 7107, 10, -4 },
            { 2127, 10, -4 },
            { -1003, 10, -4 },
            { 434, 10, -4 },
            { 826, 10, -4 },
            { -1076, 10, -4 },
            { 2824, 10, -4 },
            { 214, 10, -3 },
            { 9715, 10, -4 },
            { -3742, 10, -4 },
            { -1734, 10, -4 },
            { 211, 10, -3 },
            { -301, 10, -3 },
            { 835, 10, -4 },
            { -1725, 10, -4 },
            { -2922, 10, -4 },
            { -4476, 10, -4 },
            { 17425, 10, -4 },
            { 13219, 10, -4 },
            { 8271, 10, -4 },
            { -6241, 10, -4 },
            { -2825, 10, -4 },
            { 4481, 10, -4 },
            { -5011, 10, -4 },
            { 1921, 10, -4 },
            { -27, 10, -2 },
            { 8046, 10, -4 },
            { -8672, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2011.04.04"
              },
              value sval "03274F8100000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 44857, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 40597, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.02.08"
              },
              value slist {
                "10 15 18202281386063353819",
                "10591671 39 18339634547431825007",
                "10595046 47 18409169943890604283",
                "10670039 82 18261661671532500388",
                "10730089 47 7853566911994210077",
                "10835480 77 18341619265364046397",
                "12596602 18 17418097602653061505",
                "12838862 33 18337127674259799376",
                "14251732 16 18343019974294410115",
                "14257110 125 18410855443549848212",
                "14528608 73 18333453148910795965",
                "14774955 27 18411985775287791148",
                "15183329 4 15068616089313603988",
                "15196674 1 18409450318917746411",
                "15342168 16 18342175549052918670",
                "15961568 22 18202281420170644884",
                "17844677 252 18264764540284061355",
                "17980427 23 17988921129155985943",
                "20567600 234 16702295720165254045",
                "21049683 271 18334578998096416977",
                "23272321 79 18411139130344883119",
                "23559900 14 18047194330463429347",
                "239999 70 18116431629520125718",
                "245318 6 17630025084573468044",
                "2838139 119 18336836307788178956",
                "3472631 163 18265046947648971084",
                "34797466 226 18041272249203222351",
                "351380 3 8790891778675225264",
                "4073 2 18272085007567382011",
                "4325135 7 18410576159022101223",
                "474 4 18272086097887259274",
                "5104073 3 18269833289241816795",
                "53794403 172 18119815703331050824",
                "5486654 2 18260548896728592643",
                "6327066 14 18337392639381789076",
                "7808743 9 18338802204492584114",
                "7970288 3 9078847272694091316",
                "960060 61 5906043777236681482",
                "9999458 23 18271806882528343038"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 38877, 10, -2 },
                { 166, 10, -1 },
                { 244, 10, -2 },
                { 78, 10, -2 },
                { 95, 10, -2 },
                { 51, 10, -2 },
                { -4, 10, -2 },
                { -1085, 10, -2 },
                { -74, 10, -2 },
                { -211, 10, -2 },
                { -4, 10, -1 },
                { -58, 10, -2 },
                { -16, 10, -2 },
                { -12, 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 { 828024, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2144, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2011.04.04"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            52,
            19,
            63,
            22,
            45,
            64,
            23,
            50,
            48,
            57,
            31,
            16,
            29,
            55,
            59,
            24,
            38,
            54,
            30,
            13,
            6,
            62,
            26,
            12,
            28,
            27,
            34,
            58,
            33,
            49,
            47,
            41,
            43,
            20,
            51,
            25,
            44,
            61,
            17,
            60,
            39,
            11,
            56,
            7,
            53,
            15,
            9,
            42,
            18,
            35,
            21,
            40,
            2,
            4,
            14,
            36,
            3,
            10,
            46,
            5,
            37,
            8,
            32
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "31",
        "1 -0.28",
        "10 0.09",
        "11 0.54",
        "12 0.72",
        "13 0.54",
        "14 0.36",
        "15 -0.01",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.57",
        "20 -0.15",
        "21 0.57",
        "22 0.37",
        "25 0.37",
        "26 0.15",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "3 -0.57",
        "30 0.15",
        "31 0.15",
        "32 0.37",
        "33 0.37",
        "4 -0.57",
        "5 -0.49",
        "6 -0.73",
        "7 -0.57",
        "8 -0.8",
        "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 { 7, 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 {
        "8",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 donor",
        "1 6 donor",
        "1 8 donor",
        "5 1 7 9 11 15 rings",
        "6 10 16 17 18 19 20 rings"
      }
    }
  },
  count {
    heavy-atom 21,
    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 18
  }
}