PC-Compound ::= {
  id {
    id cid 54758538
  },
  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,
      57,
      58,
      59,
      60,
      61
    },
    element {
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      17,
      17,
      18,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      24,
      24,
      26,
      26,
      26,
      27,
      28,
      28,
      28,
      29,
      29,
      29,
      30,
      30,
      30,
      31,
      31,
      31
    },
    aid2 {
      16,
      29,
      23,
      30,
      25,
      31,
      8,
      9,
      12,
      10,
      11,
      13,
      12,
      18,
      15,
      18,
      11,
      32,
      33,
      10,
      34,
      35,
      38,
      39,
      36,
      37,
      14,
      16,
      17,
      15,
      19,
      21,
      22,
      24,
      40,
      20,
      23,
      41,
      26,
      42,
      43,
      25,
      44,
      27,
      45,
      25,
      27,
      46,
      28,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
        56,
        57,
        58,
        59,
        60,
        61
      },
      conformers {
        {
          x {
            { -51288, 10, -4 },
            { 31964, 10, -4 },
            { 56595, 10, -4 },
            { -231, 10, -3 },
            { -28617, 10, -4 },
            { 10804, 10, -4 },
            { 3485, 10, -3 },
            { -11416, 10, -4 },
            { -8608, 10, -4 },
            { -19355, 10, -4 },
            { -22117, 10, -4 },
            { 10389, 10, -4 },
            { -40914, 10, -4 },
            { 21694, 10, -4 },
            { 34075, 10, -4 },
            { -52121, 10, -4 },
            { -41983, 10, -4 },
            { 23175, 10, -4 },
            { 21005, 10, -4 },
            { 24116, 10, -4 },
            { 45617, 10, -4 },
            { -64396, 10, -4 },
            { 32697, 10, -4 },
            { -54259, 10, -4 },
            { 45015, 10, -4 },
            { 2154, 10, -3 },
            { -65466, 10, -4 },
            { 22176, 10, -4 },
            { -53718, 10, -4 },
            { 18925, 10, -4 },
            { 61929, 10, -4 },
            { -581, 10, -3 },
            { -16137, 10, -4 },
            { -12661, 10, -4 },
            { -1136, 10, -4 },
            { -29144, 10, -4 },
            { -17444, 10, -4 },
            { -14623, 10, -4 },
            { -24543, 10, -4 },
            { -33559, 10, -4 },
            { 11205, 10, -4 },
            { 16843, 10, -4 },
            { 34023, 10, -4 },
            { 55353, 10, -4 },
            { -73169, 10, -4 },
            { -55098, 10, -4 },
            { 28927, 10, -4 },
            { 11684, 10, -4 },
            { -75023, 10, -4 },
            { 2032, 10, -3 },
            { 32029, 10, -4 },
            { 14642, 10, -4 },
            { -52499, 10, -4 },
            { -63942, 10, -4 },
            { -46552, 10, -4 },
            { 2024, 10, -3 },
            { 13513, 10, -4 },
            { 13254, 10, -4 },
            { 71095, 10, -4 },
            { 54834, 10, -4 },
            { 64385, 10, -4 }
          },
          y {
            { 13472, 10, -4 },
            { 35929, 10, -4 },
            { 23131, 10, -4 },
            { -1397, 10, -4 },
            { 8416, 10, -4 },
            { -20689, 10, -4 },
            { -19142, 10, -4 },
            { -4981, 10, -4 },
            { 2547, 10, -4 },
            { 1315, 10, -3 },
            { 5828, 10, -4 },
            { -7269, 10, -4 },
            { 2699, 10, -4 },
            { 841, 10, -4 },
            { -5755, 10, -4 },
            { 5296, 10, -4 },
            { -5698, 10, -4 },
            { -25881, 10, -4 },
            { 14843, 10, -4 },
            { -40721, 10, -4 },
            { 2028, 10, -4 },
            { -506, 10, -4 },
            { 22374, 10, -4 },
            { -11501, 10, -4 },
            { 15957, 10, -4 },
            { -47729, 10, -4 },
            { -8905, 10, -4 },
            { -62867, 10, -4 },
            { 27359, 10, -4 },
            { 41696, 10, -4 },
            { 27476, 10, -4 },
            { -6087, 10, -4 },
            { -14632, 10, -4 },
            { -6391, 10, -4 },
            { 6753, 10, -4 },
            { 2598, 10, -4 },
            { 15091, 10, -4 },
            { 22412, 10, -4 },
            { 15682, 10, -4 },
            { -7983, 10, -4 },
            { 19437, 10, -4 },
            { -44182, 10, -4 },
            { -43533, 10, -4 },
            { -2827, 10, -4 },
            { 1464, 10, -4 },
            { -18039, 10, -4 },
            { -44408, 10, -4 },
            { -4489, 10, -3 },
            { -13423, 10, -4 },
            { -67574, 10, -4 },
            { -66087, 10, -4 },
            { -66521, 10, -4 },
            { 32559, 10, -4 },
            { 28949, 10, -4 },
            { 31491, 10, -4 },
            { 5254, 10, -3 },
            { 38524, 10, -4 },
            { 39826, 10, -4 },
            { 33107, 10, -4 },
            { 34026, 10, -4 },
            { 18882, 10, -4 }
          },
          z {
            { 1576, 10, -3 },
            { 234, 10, -3 },
            { 1071, 10, -4 },
            { 38, 10, -4 },
            { 7, 10, -3 },
            { -1547, 10, -4 },
            { -1754, 10, -4 },
            { 11031, 10, -4 },
            { -12693, 10, -4 },
            { -10224, 10, -4 },
            { 12942, 10, -4 },
            { -555, 10, -4 },
            { -3003, 10, -4 },
            { -108, 10, -4 },
            { -759, 10, -4 },
            { 4886, 10, -4 },
            { -14088, 10, -4 },
            { -2094, 10, -4 },
            { 931, 10, -4 },
            { -3206, 10, -4 },
            { -34, 10, -3 },
            { 1689, 10, -4 },
            { 133, 10, -3 },
            { -17285, 10, -4 },
            { 693, 10, -4 },
            { 10208, 10, -4 },
            { -9397, 10, -4 },
            { 8933, 10, -4 },
            { 13614, 10, -4 },
            { 2937, 10, -4 },
            { -1142, 10, -3 },
            { 20392, 10, -4 },
            { 8808, 10, -4 },
            { -17528, 10, -4 },
            { -19537, 10, -4 },
            { 20695, 10, -4 },
            { 16512, 10, -4 },
            { -6714, 10, -4 },
            { -19544, 10, -4 },
            { -20505, 10, -4 },
            { 1473, 10, -4 },
            { -10654, 10, -4 },
            { -6984, 10, -4 },
            { -818, 10, -4 },
            { 7792, 10, -4 },
            { -25918, 10, -4 },
            { 17607, 10, -4 },
            { 14097, 10, -4 },
            { -11886, 10, -4 },
            { 18637, 10, -4 },
            { 5416, 10, -4 },
            { 1882, 10, -4 },
            { 23155, 10, -4 },
            { 10044, 10, -4 },
            { 6446, 10, -4 },
            { 3695, 10, -4 },
            { 11917, 10, -4 },
            { -6247, 10, -4 },
            { -9459, 10, -4 },
            { -16575, 10, -4 },
            { -17739, 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 "03438C8A00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1459349, 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 { 56002, 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 {
                "10165383 225 18263083365910846116",
                "10411042 1 17834116347401879186",
                "10595046 47 18343581837689547225",
                "10622 236 17986084389499897519",
                "10693767 8 17987809518974881862",
                "12107183 9 17839186204154254169",
                "12236239 1 17775288269888194053",
                "12597179 24 18186802529929257738",
                "12730499 353 18408045130135837794",
                "12788726 201 17203619172774679339",
                "13009979 54 17487054449542106346",
                "1361 2 18410571829151734569",
                "13631057 29 18127685153259318359",
                "13726171 33 16988576710005053865",
                "13782708 43 17604424085844023114",
                "13785724 45 17623016694157281318",
                "13955234 65 18410853239683259426",
                "14114211 80 18191608525693811460",
                "14415360 78 18122055679315976620",
                "15250474 111 18201706341852032703",
                "15276724 80 18337950075024899277",
                "16728300 4 17390470110374836066",
                "16992752 21 17546454376060442590",
                "16993427 108 17318435507060753194",
                "16993438 75 17900822961533524411",
                "17844677 252 18270687472221664777",
                "18681886 176 16343701083755731412",
                "19319366 153 18270671069193078390",
                "19377110 9 18272360963036045155",
                "20511986 3 17917983975936993401",
                "21033648 144 18042678584452073381",
                "21033648 29 17240761762172107309",
                "21065198 48 18201719531738166237",
                "23559900 14 18409728495190833851",
                "23569914 152 16963752791504253567",
                "23569917 315 18342457067529013198",
                "23845131 108 18263922314414719066",
                "335352 9 18339646737625528556",
                "3633792 109 18337378384991631837",
                "4058900 60 18336274534639849210",
                "4073 2 18335709360162679963",
                "474 4 18340769342131853456",
                "504579 68 18060132168171253141",
                "6058803 2 18128821833143086153",
                "86090 222 17241910713052767043",
                "9961470 85 17622720238757233288"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 60043, 10, -2 },
                { 1487, 10, -2 },
                { 59, 10, -1 },
                { 124, 10, -2 },
                { 1608, 10, -2 },
                { 863, 10, -2 },
                { -5, 10, -2 },
                { -713, 10, -2 },
                { -17, 10, -1 },
                { -1086, 10, -2 },
                { 191, 10, -2 },
                { 161, 10, -2 },
                { 1, 10, -2 },
                { -259, 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 { 1287962, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3314, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            72,
            37,
            58,
            73,
            50,
            13,
            54,
            66,
            60,
            75,
            5,
            42,
            83,
            67,
            21,
            80,
            22,
            20,
            32,
            68,
            18,
            26,
            44,
            47,
            70,
            7,
            62,
            69,
            49,
            56,
            55,
            9,
            63,
            78,
            82,
            8,
            39,
            51,
            41,
            4,
            79,
            76,
            14,
            81,
            74,
            40,
            33,
            3,
            11,
            53,
            65,
            34,
            15,
            61,
            71,
            57,
            6,
            46,
            24,
            64,
            28,
            52,
            29,
            30,
            59,
            35,
            36,
            38,
            25,
            19,
            77,
            27,
            45,
            17,
            23,
            31,
            16,
            43,
            48,
            10,
            12,
            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 {
        "34",
        "1 -0.36",
        "10 0.37",
        "11 0.37",
        "12 0.41",
        "13 0.1",
        "15 0.31",
        "16 0.08",
        "17 -0.15",
        "18 0.48",
        "19 -0.15",
        "2 -0.36",
        "20 0.14",
        "21 -0.15",
        "22 -0.15",
        "23 0.08",
        "24 -0.15",
        "25 0.08",
        "27 -0.15",
        "29 0.28",
        "3 -0.36",
        "30 0.28",
        "31 0.28",
        "4 -0.84",
        "40 0.15",
        "41 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "49 0.15",
        "5 -0.84",
        "6 -0.62",
        "7 -0.62",
        "8 0.37",
        "9 0.37"
      }
    },
    {
      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 { 82, 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 {
        "11",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 28 hydrophobe",
        "1 3 acceptor",
        "1 5 cation",
        "3 4 6 12 cation",
        "3 6 7 18 cation",
        "6 13 16 17 22 24 27 rings",
        "6 14 15 19 21 23 25 rings",
        "6 4 5 8 9 10 11 rings",
        "6 6 7 12 14 15 18 rings"
      }
    }
  },
  count {
    heavy-atom 31,
    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 4
  }
}