PC-Compound ::= {
  id {
    id cid 4452960
  },
  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
    },
    element {
      br,
      o,
      o,
      o,
      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,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      12,
      12,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      27,
      28,
      28,
      29,
      30,
      30,
      31,
      31,
      32,
      32,
      33,
      33,
      34,
      35,
      35,
      35
    },
    aid2 {
      26,
      11,
      13,
      20,
      53,
      6,
      11,
      13,
      24,
      44,
      8,
      9,
      11,
      12,
      10,
      13,
      36,
      14,
      16,
      37,
      15,
      38,
      39,
      17,
      18,
      15,
      19,
      40,
      20,
      21,
      22,
      41,
      23,
      42,
      28,
      43,
      25,
      26,
      45,
      27,
      46,
      27,
      47,
      30,
      31,
      29,
      48,
      29,
      49,
      50,
      51,
      52,
      32,
      54,
      33,
      55,
      34,
      56,
      34,
      57,
      35,
      58,
      59,
      60
    },
    order {
      single,
      double,
      double,
      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,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      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,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 8,
      top 9,
      bottom 11,
      below 12,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 7,
      top 10,
      bottom 13,
      below 36,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 7,
      top 14,
      bottom 16,
      below 37,
      parity any,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { -51921, 10, -4 },
            { 9258, 10, -4 },
            { 16428, 10, -4 },
            { -29442, 10, -4 },
            { 16134, 10, -4 },
            { 28713, 10, -4 },
            { -4476, 10, -4 },
            { -3947, 10, -4 },
            { -1778, 10, -3 },
            { -10983, 10, -4 },
            { 7615, 10, -4 },
            { -1241, 10, -4 },
            { 10914, 10, -4 },
            { -22336, 10, -4 },
            { -19135, 10, -4 },
            { -29278, 10, -4 },
            { 769, 10, -4 },
            { -388, 10, -4 },
            { -30237, 10, -4 },
            { -34433, 10, -4 },
            { -34407, 10, -4 },
            { 3677, 10, -4 },
            { 2519, 10, -4 },
            { 39209, 10, -4 },
            { -44896, 10, -4 },
            { -4487, 10, -3 },
            { 4552, 10, -4 },
            { -40598, 10, -4 },
            { -50114, 10, -4 },
            { 5196, 10, -3 },
            { 37097, 10, -4 },
            { 62427, 10, -4 },
            { 47562, 10, -4 },
            { 60228, 10, -4 },
            { 71418, 10, -4 },
            { -7697, 10, -4 },
            { -15275, 10, -4 },
            { -17596, 10, -4 },
            { -3689, 10, -4 },
            { -22431, 10, -4 },
            { 139, 10, -4 },
            { -1824, 10, -4 },
            { -27582, 10, -4 },
            { 2997, 10, -3 },
            { -30526, 10, -4 },
            { 5258, 10, -4 },
            { 3207, 10, -4 },
            { -49073, 10, -4 },
            { 6819, 10, -4 },
            { -46209, 10, -4 },
            { -43968, 10, -4 },
            { -58263, 10, -4 },
            { -34271, 10, -4 },
            { 53818, 10, -4 },
            { 27498, 10, -4 },
            { 72253, 10, -4 },
            { 45738, 10, -4 },
            { 7853, 10, -3 },
            { 6771, 10, -3 },
            { 7674, 10, -3 }
          },
          y {
            { -10854, 10, -4 },
            { 12926, 10, -4 },
            { 15249, 10, -4 },
            { -11079, 10, -4 },
            { 14546, 10, -4 },
            { 1914, 10, -3 },
            { 4258, 10, -4 },
            { 11159, 10, -4 },
            { 7165, 10, -4 },
            { 24871, 10, -4 },
            { 11247, 10, -4 },
            { -10937, 10, -4 },
            { 13636, 10, -4 },
            { 21607, 10, -4 },
            { 29361, 10, -4 },
            { -2358, 10, -4 },
            { -1741, 10, -3 },
            { -17894, 10, -4 },
            { 26853, 10, -4 },
            { -10919, 10, -4 },
            { -2256, 10, -4 },
            { -31051, 10, -4 },
            { -31537, 10, -4 },
            { 10023, 10, -4 },
            { -19526, 10, -4 },
            { -10862, 10, -4 },
            { -38114, 10, -4 },
            { 35019, 10, -4 },
            { -19497, 10, -4 },
            { 14457, 10, -4 },
            { -3653, 10, -4 },
            { 5366, 10, -4 },
            { -12745, 10, -4 },
            { -8234, 10, -4 },
            { -17954, 10, -4 },
            { 4945, 10, -4 },
            { 5679, 10, -4 },
            { 24649, 10, -4 },
            { 32801, 10, -4 },
            { 39717, 10, -4 },
            { -12143, 10, -4 },
            { -13447, 10, -4 },
            { 23719, 10, -4 },
            { 28989, 10, -4 },
            { 4446, 10, -4 },
            { -36174, 10, -4 },
            { -37046, 10, -4 },
            { -26309, 10, -4 },
            { -48736, 10, -4 },
            { 38555, 10, -4 },
            { 38324, 10, -4 },
            { -26271, 10, -4 },
            { -17705, 10, -4 },
            { 25032, 10, -4 },
            { -7645, 10, -4 },
            { 9003, 10, -4 },
            { -23312, 10, -4 },
            { -14537, 10, -4 },
            { -27733, 10, -4 },
            { -192, 10, -2 }
          },
          z {
            { -29809, 10, -4 },
            { 18311, 10, -4 },
            { -27338, 10, -4 },
            { 26271, 10, -4 },
            { -3934, 10, -4 },
            { -167, 10, -3 },
            { -424, 10, -4 },
            { -14541, 10, -4 },
            { 7425, 10, -4 },
            { -15708, 10, -4 },
            { 6321, 10, -4 },
            { -273, 10, -4 },
            { -16567, 10, -4 },
            { 6421, 10, -4 },
            { -4029, 10, -4 },
            { 395, 10, -3 },
            { 11857, 10, -4 },
            { -1227, 10, -3 },
            { 1733, 10, -3 },
            { 13595, 10, -4 },
            { -8958, 10, -4 },
            { 11993, 10, -4 },
            { -12134, 10, -4 },
            { -115, 10, -4 },
            { 10278, 10, -4 },
            { -12277, 10, -4 },
            { -3, 10, -4 },
            { 1557, 10, -3 },
            { -2659, 10, -4 },
            { 3619, 10, -4 },
            { -228, 10, -3 },
            { 5162, 10, -4 },
            { -736, 10, -4 },
            { 2985, 10, -4 },
            { 4638, 10, -4 },
            { -22682, 10, -4 },
            { 18021, 10, -4 },
            { -24471, 10, -4 },
            { -17833, 10, -4 },
            { -4495, 10, -4 },
            { 21328, 10, -4 },
            { -22016, 10, -4 },
            { 27385, 10, -4 },
            { 25, 10, -3 },
            { -16539, 10, -4 },
            { 21437, 10, -4 },
            { -2147, 10, -3 },
            { 1767, 10, -3 },
            { 103, 10, -4 },
            { 24162, 10, -4 },
            { 5805, 10, -4 },
            { -5083, 10, -4 },
            { 31501, 10, -4 },
            { 5344, 10, -4 },
            { -534, 10, -3 },
            { 8046, 10, -4 },
            { -2508, 10, -4 },
            { 12235, 10, -4 },
            { 7894, 10, -4 },
            { -4844, 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 "0043F26000000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1194557, 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 { 56068, 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 {
                "10930396 42 17908670137524050896",
                "11007060 377 18342460391637644704",
                "11513181 2 18058732368993253726",
                "11578080 2 17559126375969751425",
                "12422481 6 18191326908460304000",
                "12788726 201 18128273365519388477",
                "12930653 34 18272098145254947169",
                "13140716 1 18339090297713938600",
                "13149001 5 17548984811702063685",
                "13583140 156 16773507781277203264",
                "13782708 43 18411982430447595574",
                "13911987 19 18047766068114344701",
                "14068700 675 18201142343604441413",
                "14178342 30 18266478550089664701",
                "14787075 74 18060418045035383962",
                "14955137 171 18124315171579080011",
                "15324884 4 17538542702850227141",
                "15420108 30 18055351340598314749",
                "17349148 13 18337121162450334799",
                "20197701 30 18336255838251876158",
                "21236236 1 18411699855046478296",
                "22182313 1 17245563174526327573",
                "23559900 14 18041553758165598673",
                "3383291 50 18412258442179082906",
                "3633792 109 18262222413134078548",
                "392239 28 18131080337005348136",
                "463206 1 18197212766794394959",
                "5104073 3 18412540986575718248",
                "5265222 85 18341628053146169916",
                "57527452 28 17917703652433719919",
                "57527585 103 17387444335573724235"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 69866, 10, -2 },
                { 1226, 10, -2 },
                { 398, 10, -2 },
                { 209, 10, -2 },
                { 167, 10, -1 },
                { 22, 10, -2 },
                { 66, 10, -2 },
                { 3, 10, 0 },
                { -27, 10, -2 },
                { -234, 10, -2 },
                { -65, 10, -2 },
                { -277, 10, -2 },
                { -15, 10, -2 },
                { -15, 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 { 1533324, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 385, 10, 0 }
            }
          }
        }
      },
      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,
            68,
            140,
            117,
            143,
            36,
            93,
            118,
            127,
            94,
            136,
            15,
            22,
            123,
            45,
            141,
            13,
            130,
            99,
            98,
            125,
            55,
            107,
            76,
            85,
            52,
            89,
            39,
            57,
            67,
            10,
            81,
            116,
            79,
            84,
            149,
            3,
            35,
            69,
            53,
            34,
            148,
            77,
            82,
            104,
            19,
            49,
            73,
            60,
            111,
            27,
            138,
            121,
            126,
            152,
            88,
            83,
            44,
            114,
            122,
            150,
            56,
            29,
            146,
            75,
            91,
            110,
            59,
            28,
            101,
            41,
            120,
            144,
            30,
            128,
            90,
            87,
            8,
            40,
            17,
            100,
            65,
            97,
            66,
            72,
            14,
            132,
            151,
            24,
            20,
            18,
            43,
            145,
            5,
            134,
            6,
            108,
            64,
            142,
            115,
            32,
            106,
            31,
            129,
            70,
            95,
            4,
            9,
            74,
            92,
            119,
            112,
            38,
            54,
            105,
            16,
            21,
            26,
            139,
            80,
            48,
            23,
            133,
            63,
            147,
            42,
            25,
            109,
            86,
            71,
            62,
            124,
            131,
            33,
            46,
            96,
            135,
            2,
            137,
            103,
            102,
            51,
            78,
            58,
            61,
            37,
            11,
            50,
            12,
            7,
            113,
            47
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "53",
        "1 -0.11",
        "10 0.14",
        "11 0.57",
        "12 -0.14",
        "13 0.57",
        "14 -0.14",
        "15 -0.29",
        "16 -0.14",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.57",
        "20 0.08",
        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 0.1",
        "25 -0.15",
        "26 0.11",
        "27 -0.15",
        "28 -0.3",
        "29 -0.15",
        "3 -0.57",
        "30 -0.15",
        "31 -0.15",
        "32 -0.15",
        "33 -0.15",
        "34 -0.14",
        "35 0.14",
        "4 -0.53",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.4",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "49 0.15",
        "5 -0.1",
        "50 0.15",
        "51 0.15",
        "52 0.15",
        "53 0.45",
        "54 0.15",
        "55 0.15",
        "56 0.15",
        "57 0.15",
        "6 -0.52",
        "7 0.2",
        "8 0.06",
        "9 0.28"
      }
    },
    {
      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 { 56, 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 hydrophobe",
        "1 2 acceptor",
        "1 28 hydrophobe",
        "1 3 acceptor",
        "1 4 donor",
        "1 6 donor",
        "5 5 7 8 11 13 rings",
        "6 12 17 18 22 23 27 rings",
        "6 16 20 21 25 26 29 rings",
        "6 24 30 31 32 33 34 rings",
        "6 7 8 9 10 14 15 rings"
      }
    }
  },
  count {
    heavy-atom 35,
    atom-chiral 3,
    atom-chiral-def 0,
    atom-chiral-undef 3,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}