PC-Compound ::= {
  id {
    id cid 3645570
  },
  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,
      56
    },
    element {
      o,
      o,
      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,
      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
    },
    charge {
      {
        aid 3,
        value -1
      },
      {
        aid 4,
        value -1
      },
      {
        aid 9,
        value 1
      },
      {
        aid 10,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      19,
      19,
      19,
      19,
      20,
      20,
      20,
      20,
      21,
      21,
      22,
      22,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      32,
      32
    },
    aid2 {
      23,
      24,
      9,
      10,
      9,
      10,
      13,
      23,
      47,
      14,
      24,
      48,
      33,
      34,
      13,
      15,
      17,
      14,
      16,
      18,
      35,
      36,
      37,
      38,
      16,
      39,
      40,
      18,
      41,
      42,
      21,
      23,
      43,
      44,
      22,
      24,
      45,
      46,
      25,
      27,
      26,
      28,
      29,
      49,
      30,
      50,
      31,
      51,
      32,
      52,
      33,
      53,
      34,
      54,
      33,
      55,
      34,
      56
    },
    order {
      double,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      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,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      conformers {
        {
          x {
            { -36182, 10, -4 },
            { 9817, 10, -4 },
            { 27502, 10, -4 },
            { 60374, 10, -4 },
            { 2782, 10, -3 },
            { 46685, 10, -4 },
            { -47143, 10, -4 },
            { -485, 10, -3 },
            { 21622, 10, -4 },
            { 50186, 10, -4 },
            { -43387, 10, -4 },
            { -26271, 10, -4 },
            { -52572, 10, -4 },
            { -17019, 10, -4 },
            { -44282, 10, -4 },
            { -35692, 10, -4 },
            { -33901, 10, -4 },
            { -25313, 10, -4 },
            { -34982, 10, -4 },
            { 18809, 10, -4 },
            { -20032, 10, -4 },
            { 27023, 10, -4 },
            { -39293, 10, -4 },
            { 7696, 10, -4 },
            { -13427, 10, -4 },
            { 38394, 10, -4 },
            { -13077, 10, -4 },
            { 23327, 10, -4 },
            { 423, 10, -4 },
            { 46072, 10, -4 },
            { 772, 10, -4 },
            { 31003, 10, -4 },
            { 7523, 10, -4 },
            { 42376, 10, -4 },
            { -62148, 10, -4 },
            { -54847, 10, -4 },
            { -14776, 10, -4 },
            { -2184, 10, -3 },
            { -51611, 10, -4 },
            { -3646, 10, -3 },
            { -33101, 10, -4 },
            { -1795, 10, -3 },
            { -39204, 10, -4 },
            { -39422, 10, -4 },
            { 14789, 10, -4 },
            { 25149, 10, -4 },
            { -49062, 10, -4 },
            { -5683, 10, -4 },
            { -18869, 10, -4 },
            { 41367, 10, -4 },
            { -18241, 10, -4 },
            { 14465, 10, -4 },
            { 535, 10, -3 },
            { 54861, 10, -4 },
            { 5974, 10, -4 },
            { 27786, 10, -4 }
          },
          y {
            { 19838, 10, -4 },
            { -46829, 10, -4 },
            { 32571, 10, -4 },
            { 2202, 10, -4 },
            { 45109, 10, -4 },
            { 16753, 10, -4 },
            { 12513, 10, -4 },
            { -40957, 10, -4 },
            { 38304, 10, -4 },
            { 4925, 10, -4 },
            { -11225, 10, -4 },
            { -32911, 10, -4 },
            { 408, 10, -4 },
            { -44618, 10, -4 },
            { -1926, 10, -3 },
            { -30141, 10, -4 },
            { -14073, 10, -4 },
            { -24956, 10, -4 },
            { 33235, 10, -4 },
            { -37764, 10, -4 },
            { 34579, 10, -4 },
            { -26598, 10, -4 },
            { 21333, 10, -4 },
            { -424, 10, -2 },
            { 28289, 10, -4 },
            { -29382, 10, -4 },
            { 42085, 10, -4 },
            { -13369, 10, -4 },
            { 29532, 10, -4 },
            { -18938, 10, -4 },
            { 43326, 10, -4 },
            { -2923, 10, -4 },
            { 37049, 10, -4 },
            { -5708, 10, -4 },
            { -1504, 10, -4 },
            { 202, 10, -3 },
            { -49115, 10, -4 },
            { -52442, 10, -4 },
            { -17134, 10, -4 },
            { -36317, 10, -4 },
            { -7925, 10, -4 },
            { -27079, 10, -4 },
            { 42208, 10, -4 },
            { 32917, 10, -4 },
            { -34872, 10, -4 },
            { -46496, 10, -4 },
            { 14396, 10, -4 },
            { -3735, 10, -3 },
            { 22389, 10, -4 },
            { -39647, 10, -4 },
            { 46996, 10, -4 },
            { -11074, 10, -4 },
            { 24487, 10, -4 },
            { -21482, 10, -4 },
            { 49255, 10, -4 },
            { 7236, 10, -4 }
          },
          z {
            { -18319, 10, -4 },
            { -8597, 10, -4 },
            { 15833, 10, -4 },
            { -15879, 10, -4 },
            { -2185, 10, -4 },
            { -6779, 10, -4 },
            { 794, 10, -4 },
            { 8414, 10, -4 },
            { 6344, 10, -4 },
            { -9078, 10, -4 },
            { -3186, 10, -4 },
            { -111, 10, -4 },
            { -4831, 10, -4 },
            { 1552, 10, -4 },
            { 8182, 10, -4 },
            { 9724, 10, -4 },
            { -13009, 10, -4 },
            { -11466, 10, -4 },
            { 1822, 10, -4 },
            { 11978, 10, -4 },
            { 3023, 10, -4 },
            { 6476, 10, -4 },
            { -653, 10, -3 },
            { 2663, 10, -4 },
            { 13478, 10, -4 },
            { -1105, 10, -4 },
            { -6352, 10, -4 },
            { 8907, 10, -4 },
            { 14586, 10, -4 },
            { -6255, 10, -4 },
            { -5245, 10, -4 },
            { 3757, 10, -4 },
            { 5223, 10, -4 },
            { -3826, 10, -4 },
            { 151, 10, -4 },
            { -15438, 10, -4 },
            { -8189, 10, -4 },
            { 7531, 10, -4 },
            { 1592, 10, -3 },
            { 1863, 10, -3 },
            { -21932, 10, -4 },
            { -19169, 10, -4 },
            { -2888, 10, -4 },
            { 11847, 10, -4 },
            { 21768, 10, -4 },
            { 13998, 10, -4 },
            { 10587, 10, -4 },
            { 17872, 10, -4 },
            { 20799, 10, -4 },
            { -3084, 10, -4 },
            { -14553, 10, -4 },
            { 14768, 10, -4 },
            { 22859, 10, -4 },
            { -12122, 10, -4 },
            { -12726, 10, -4 },
            { 5806, 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 "0037A08200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 849543, 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 { 66137, 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 {
                "10908659 184 17614565839401567409",
                "11059048 146 18122630448486120246",
                "11828042 226 18409158923610963951",
                "12978246 48 17258488951601746131",
                "13347071 3 18051136088797941524",
                "13627167 48 18194428644064445518",
                "14251757 5 18409731738017898435",
                "14400156 96 16029617070462818843",
                "144659 178 17690279309659780798",
                "14932702 115 18057031411635045267",
                "15001296 14 17975135331917629603",
                "15320291 9 18338789143038062007",
                "15320467 1 18410293635466721547",
                "15326923 133 17985268723353748192",
                "15351339 4 18408599236662075626",
                "15721738 15 17469290679454209669",
                "20764821 26 18265606753184853257",
                "238918 7 17479719959697383064",
                "325973 47 18122343480325040795",
                "3737641 26 18051979404951316529",
                "463206 1 18267024955723709912",
                "9982175 69 17187819447722517615"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 64456, 10, -2 },
                { 1098, 10, -2 },
                { 914, 10, -2 },
                { 13, 10, -1 },
                { 45, 10, -1 },
                { 166, 10, -2 },
                { -3, 10, -2 },
                { -83, 10, -2 },
                { -345, 10, -2 },
                { -59, 10, -2 },
                { 135, 10, -2 },
                { 5, 10, -2 },
                { 24, 10, -2 },
                { -17, 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 { 1379637, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3552, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            11,
            125,
            48,
            76,
            153,
            116,
            46,
            75,
            82,
            9,
            137,
            73,
            119,
            128,
            15,
            19,
            64,
            2,
            10,
            44,
            132,
            71,
            14,
            13,
            65,
            81,
            21,
            130,
            154,
            113,
            141,
            8,
            109,
            174,
            27,
            58,
            4,
            83,
            55,
            103,
            118,
            22,
            145,
            159,
            28,
            62,
            106,
            165,
            51,
            147,
            29,
            166,
            104,
            168,
            162,
            127,
            42,
            86,
            156,
            123,
            140,
            31,
            61,
            152,
            150,
            37,
            120,
            87,
            38,
            173,
            12,
            49,
            78,
            121,
            96,
            63,
            20,
            114,
            169,
            144,
            5,
            53,
            23,
            74,
            32,
            84,
            143,
            160,
            16,
            43,
            6,
            155,
            135,
            146,
            92,
            80,
            110,
            34,
            26,
            72,
            67,
            57,
            170,
            91,
            161,
            129,
            3,
            56,
            93,
            111,
            66,
            136,
            77,
            142,
            70,
            40,
            139,
            108,
            68,
            18,
            39,
            60,
            122,
            124,
            117,
            115,
            79,
            148,
            97,
            36,
            99,
            41,
            100,
            50,
            33,
            17,
            138,
            151,
            45,
            172,
            47,
            54,
            164,
            126,
            134,
            167,
            107,
            52,
            102,
            89,
            149,
            95,
            88,
            157,
            94,
            24,
            175,
            69,
            158,
            131,
            105,
            98,
            59,
            85,
            112,
            171,
            25,
            133,
            101,
            7,
            90,
            163,
            30,
            35
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "48",
        "1 -0.57",
        "10 0.91",
        "11 -0.14",
        "12 -0.14",
        "13 0.44",
        "14 0.44",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 0.2",
        "2 -0.57",
        "20 0.2",
        "21 -0.14",
        "22 -0.14",
        "23 0.57",
        "24 0.57",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.52",
        "30 -0.15",
        "31 -0.15",
        "32 -0.15",
        "33 0.13",
        "34 0.13",
        "39 0.15",
        "4 -0.52",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "47 0.37",
        "48 0.37",
        "49 0.15",
        "5 -0.52",
        "50 0.15",
        "51 0.15",
        "52 0.15",
        "53 0.15",
        "54 0.15",
        "55 0.15",
        "56 0.15",
        "6 -0.52",
        "7 -0.73",
        "8 -0.73",
        "9 0.91"
      }
    },
    {
      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 { 12, 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 {
        "13",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 3 anion",
        "1 4 acceptor",
        "1 4 anion",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 donor",
        "1 8 donor",
        "6 11 12 15 16 17 18 rings",
        "6 21 25 27 29 31 33 rings",
        "6 22 26 28 30 32 34 rings"
      }
    }
  },
  count {
    heavy-atom 34,
    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
  }
}