PC-Compound ::= {
  id {
    id cid 2297622
  },
  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
    },
    element {
      o,
      o,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      18,
      18,
      19,
      19,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      29
    },
    aid2 {
      16,
      17,
      20,
      21,
      9,
      10,
      12,
      9,
      11,
      13,
      12,
      14,
      16,
      13,
      15,
      17,
      30,
      31,
      11,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      18,
      22,
      19,
      23,
      20,
      21,
      20,
      24,
      21,
      25,
      26,
      40,
      27,
      41,
      28,
      42,
      29,
      43,
      28,
      44,
      29,
      45,
      46,
      47
    },
    order {
      double,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 29978, 10, -4 },
            { -30014, 10, -4 },
            { 53774, 10, -4 },
            { -53797, 10, -4 },
            { 11807, 10, -4 },
            { -11812, 10, -4 },
            { 33408, 10, -4 },
            { -33338, 10, -4 },
            { -2, 10, -4 },
            { 675, 10, -3 },
            { -676, 10, -3 },
            { 22287, 10, -4 },
            { -22302, 10, -4 },
            { 43223, 10, -4 },
            { -43223, 10, -4 },
            { 35838, 10, -4 },
            { -35862, 10, -4 },
            { 52582, 10, -4 },
            { -52585, 10, -4 },
            { 4852, 10, -3 },
            { -48537, 10, -4 },
            { 44394, 10, -4 },
            { -44382, 10, -4 },
            { 63332, 10, -4 },
            { -63325, 10, -4 },
            { 55217, 10, -4 },
            { -55194, 10, -4 },
            { 64589, 10, -4 },
            { -64569, 10, -4 },
            { -511, 10, -4 },
            { 51, 10, -3 },
            { 5399, 10, -4 },
            { 13124, 10, -4 },
            { -5409, 10, -4 },
            { -13133, 10, -4 },
            { 25774, 10, -4 },
            { 18715, 10, -4 },
            { -25763, 10, -4 },
            { -18725, 10, -4 },
            { 37276, 10, -4 },
            { -37263, 10, -4 },
            { 70509, 10, -4 },
            { -70504, 10, -4 },
            { 56425, 10, -4 },
            { -56393, 10, -4 },
            { 72891, 10, -4 },
            { -72862, 10, -4 }
          },
          y {
            { -27479, 10, -4 },
            { 27476, 10, -4 },
            { -18036, 10, -4 },
            { 17984, 10, -4 },
            { 1, 10, -4 },
            { 44, 10, -4 },
            { -8309, 10, -4 },
            { 8327, 10, -4 },
            { 38, 10, -4 },
            { -3449, 10, -4 },
            { 348, 10, -3 },
            { -9004, 10, -4 },
            { 9044, 10, -4 },
            { 1777, 10, -4 },
            { -1775, 10, -4 },
            { -17476, 10, -4 },
            { 17471, 10, -4 },
            { -382, 10, -4 },
            { 358, 10, -4 },
            { -12547, 10, -4 },
            { 12515, 10, -4 },
            { 12678, 10, -4 },
            { -12664, 10, -4 },
            { 7961, 10, -4 },
            { -8003, 10, -4 },
            { 21326, 10, -4 },
            { -21328, 10, -4 },
            { 18989, 10, -4 },
            { -19018, 10, -4 },
            { -8809, 10, -4 },
            { 8911, 10, -4 },
            { -14269, 10, -4 },
            { 406, 10, -4 },
            { 14298, 10, -4 },
            { -385, 10, -4 },
            { -6318, 10, -4 },
            { -19374, 10, -4 },
            { 637, 10, -3 },
            { 19412, 10, -4 },
            { 14651, 10, -4 },
            { -14616, 10, -4 },
            { 6119, 10, -4 },
            { -6183, 10, -4 },
            { 29995, 10, -4 },
            { -29988, 10, -4 },
            { 25878, 10, -4 },
            { -25919, 10, -4 }
          },
          z {
            { -9085, 10, -4 },
            { -913, 10, -3 },
            { -21794, 10, -4 },
            { -21824, 10, -4 },
            { 9168, 10, -4 },
            { 917, 10, -3 },
            { 4538, 10, -4 },
            { 4594, 10, -4 },
            { 17899, 10, -4 },
            { -4119, 10, -4 },
            { -4122, 10, -4 },
            { 13704, 10, -4 },
            { 13691, 10, -4 },
            { 4666, 10, -4 },
            { 4667, 10, -4 },
            { -5549, 10, -4 },
            { -5579, 10, -4 },
            { -5429, 10, -4 },
            { -5431, 10, -4 },
            { -12415, 10, -4 },
            { -12436, 10, -4 },
            { 1309, 10, -3 },
            { 13109, 10, -4 },
            { -7637, 10, -4 },
            { -7626, 10, -4 },
            { 11084, 10, -4 },
            { 11117, 10, -4 },
            { 825, 10, -4 },
            { 853, 10, -4 },
            { 24354, 10, -4 },
            { 24321, 10, -4 },
            { -5415, 10, -4 },
            { -12137, 10, -4 },
            { -5431, 10, -4 },
            { -12137, 10, -4 },
            { 23741, 10, -4 },
            { 14108, 10, -4 },
            { 2374, 10, -3 },
            { 14091, 10, -4 },
            { 21023, 10, -4 },
            { 21046, 10, -4 },
            { -1554, 10, -3 },
            { -15532, 10, -4 },
            { 17532, 10, -4 },
            { 17578, 10, -4 },
            { -495, 10, -4 },
            { -456, 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 "00230F1600000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 851939, 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 { 56046, 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 15841559595090898411",
                "10554248 39 14345792751710447242",
                "10693767 8 17130448800583057862",
                "10928967 22 15769482136823971591",
                "11089746 13 16226047816392653564",
                "12422481 6 10881400945562753338",
                "12730499 353 18272654571785931722",
                "13782708 43 18340212882243560894",
                "14068700 686 18411138000404617677",
                "14347424 109 11530475662847985934",
                "14420673 8 12103572995633040753",
                "14461889 52 18336823186715870290",
                "14528608 73 17894912914650009674",
                "14840074 17 17060621109676360661",
                "15082195 135 17822305578057856830",
                "15142383 8 8502382113848453082",
                "15352257 5 17632580482682213839",
                "15461852 350 17895197723054247818",
                "15537594 2 16630521838729250327",
                "15799311 1 15698007361242313284",
                "15961568 22 18113617893924437948",
                "17349148 13 15554444093717740907",
                "17844677 252 18130793321573631096",
                "18335252 98 18201161052139058594",
                "19319366 153 17703783713768502030",
                "20511986 3 16588568852001685209",
                "21792965 106 14273444890718400214",
                "22061861 79 18131632257461458974",
                "2303208 19 18343308058555954255",
                "23424782 7 18341053024679497779",
                "23516275 100 18042121136801204452",
                "23516275 137 16342328863169610207",
                "23522609 53 15553620645428943843",
                "23559900 14 18187637055661255561",
                "24771293 8 17603589655656418852",
                "24771750 20 17908142432104414888",
                "2838139 119 12396287176351129719",
                "34797466 226 18410576205670889153",
                "437795 51 17845653780303351986",
                "44249763 50 17968081024201657845",
                "44317340 157 17847063268284817840",
                "46194498 28 18337952393610789432",
                "497634 4 18202290178120306937",
                "5312625 73 18202002153117613304",
                "54039377 194 16629978616542139950",
                "6669772 16 17557412482129766048"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 55341, 10, -2 },
                { 197, 10, -1 },
                { 238, 10, -2 },
                { 166, 10, -2 },
                { 1, 10, -2 },
                { 0, 10, 0 },
                { 16, 10, -2 },
                { 1, 10, -2 },
                { 429, 10, -2 },
                { 0, 10, 0 },
                { 63, 10, -2 },
                { -1, 10, -2 },
                { 0, 10, 0 },
                { 35, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 1235744, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2934, 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,
            21,
            36,
            11,
            38,
            52,
            27,
            56,
            51,
            29,
            55,
            4,
            7,
            39,
            2,
            25,
            22,
            37,
            23,
            31,
            17,
            13,
            49,
            40,
            43,
            33,
            35,
            41,
            34,
            47,
            24,
            26,
            54,
            20,
            28,
            53,
            46,
            30,
            14,
            18,
            9,
            32,
            16,
            44,
            10,
            50,
            6,
            45,
            8,
            42,
            48,
            19,
            15,
            3,
            5,
            12
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "37",
        "1 -0.57",
        "10 0.27",
        "11 0.27",
        "12 0.57",
        "13 0.57",
        "14 0.12",
        "15 0.12",
        "16 0.63",
        "17 0.63",
        "18 0.09",
        "19 0.09",
        "2 -0.57",
        "20 0.48",
        "21 0.48",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.57",
        "4 -0.57",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "5 -0.81",
        "6 -0.81",
        "7 -0.48",
        "8 -0.48",
        "9 0.54"
      }
    },
    {
      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 { 54, 10, -1 }
    },
    {
      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 {
        "11",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 cation",
        "1 6 cation",
        "5 5 6 9 10 11 rings",
        "5 7 14 16 18 20 rings",
        "5 8 15 17 19 21 rings",
        "6 14 18 22 24 26 28 rings",
        "6 15 19 23 25 27 29 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
  }
}