PC-Compound ::= {
  id {
    id cid 11157666
  },
  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,
      62,
      63,
      64,
      65,
      66,
      67,
      68,
      69,
      70,
      71,
      72
    },
    element {
      f,
      f,
      f,
      f,
      f,
      f,
      f,
      o,
      o,
      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,
      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,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      19,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      31,
      32,
      32,
      33,
      33,
      34,
      34,
      35,
      36,
      36,
      39,
      39,
      40,
      40,
      40,
      41,
      41
    },
    aid2 {
      37,
      37,
      37,
      38,
      38,
      38,
      42,
      14,
      52,
      23,
      13,
      18,
      51,
      22,
      23,
      31,
      18,
      27,
      14,
      15,
      43,
      16,
      44,
      17,
      45,
      46,
      17,
      47,
      48,
      49,
      50,
      20,
      23,
      24,
      25,
      26,
      21,
      53,
      22,
      28,
      27,
      29,
      30,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      34,
      36,
      32,
      61,
      33,
      62,
      63,
      64,
      65,
      35,
      38,
      35,
      37,
      39,
      40,
      66,
      41,
      67,
      42,
      68,
      69,
      70,
      71,
      42,
      72
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 13,
      above 10,
      top 14,
      bottom 15,
      below 43,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 8,
      top 13,
      bottom 16,
      below 44,
      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,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72
      },
      conformers {
        {
          x {
            { -53367, 10, -4 },
            { -5554, 10, -3 },
            { -6833, 10, -3 },
            { -28659, 10, -4 },
            { -50157, 10, -4 },
            { -37233, 10, -4 },
            { -23875, 10, -4 },
            { 66822, 10, -4 },
            { 6757, 10, -4 },
            { 55167, 10, -4 },
            { 304, 10, -3 },
            { 40238, 10, -4 },
            { 66872, 10, -4 },
            { 6973, 10, -3 },
            { 79236, 10, -4 },
            { 84559, 10, -4 },
            { 87049, 10, -4 },
            { 41968, 10, -4 },
            { -15107, 10, -4 },
            { 31578, 10, -4 },
            { 18572, 10, -4 },
            { 16387, 10, -4 },
            { -831, 10, -4 },
            { -2627, 10, -3 },
            { -16865, 10, -4 },
            { -15819, 10, -4 },
            { 27458, 10, -4 },
            { 7528, 10, -4 },
            { -27192, 10, -4 },
            { -3549, 10, -3 },
            { -5689, 10, -4 },
            { -37337, 10, -4 },
            { -45636, 10, -4 },
            { 1824, 10, -4 },
            { -46559, 10, -4 },
            { 2624, 10, -4 },
            { -55486, 10, -4 },
            { -38328, 10, -4 },
            { -8784, 10, -4 },
            { 6821, 10, -4 },
            { -7985, 10, -4 },
            { -13689, 10, -4 },
            { 65475, 10, -4 },
            { 63738, 10, -4 },
            { 76903, 10, -4 },
            { 85344, 10, -4 },
            { 90677, 10, -4 },
            { 869, 10, -2 },
            { 83013, 10, -4 },
            { 97684, 10, -4 },
            { 56167, 10, -4 },
            { 6952, 10, -3 },
            { 33539, 10, -4 },
            { -9871, 10, -4 },
            { -26998, 10, -4 },
            { -14958, 10, -4 },
            { -24368, 10, -4 },
            { -16913, 10, -4 },
            { -6821, 10, -4 },
            { 26453, 10, -4 },
            { -19916, 10, -4 },
            { -35075, 10, -4 },
            { -13292, 10, -4 },
            { 288, 10, -4 },
            { -10334, 10, -4 },
            { -54463, 10, -4 },
            { 7037, 10, -4 },
            { -13329, 10, -4 },
            { 17318, 10, -4 },
            { 5734, 10, -4 },
            { 119, 10, -3 },
            { -11786, 10, -4 }
          },
          y {
            { -17197, 10, -4 },
            { 4278, 10, -4 },
            { -9098, 10, -4 },
            { 10761, 10, -4 },
            { 11606, 10, -4 },
            { 24841, 10, -4 },
            { 42366, 10, -4 },
            { -19304, 10, -4 },
            { -23666, 10, -4 },
            { 7158, 10, -4 },
            { -13248, 10, -4 },
            { -11407, 10, -4 },
            { -1343, 10, -4 },
            { -5552, 10, -4 },
            { 6457, 10, -4 },
            { -2758, 10, -4 },
            { 9518, 10, -4 },
            { 1999, 10, -4 },
            { -27664, 10, -4 },
            { 11155, 10, -4 },
            { 6239, 10, -4 },
            { -7491, 10, -4 },
            { -21356, 10, -4 },
            { -17139, 10, -4 },
            { -35197, 10, -4 },
            { -38575, 10, -4 },
            { -15814, 10, -4 },
            { 15627, 10, -4 },
            { -7661, 10, -4 },
            { -17048, 10, -4 },
            { -10301, 10, -4 },
            { 1907, 10, -4 },
            { -7479, 10, -4 },
            { 20553, 10, -4 },
            { 1999, 10, -4 },
            { 19732, 10, -4 },
            { -7374, 10, -4 },
            { 12044, 10, -4 },
            { 29584, 10, -4 },
            { 16391, 10, -4 },
            { 28765, 10, -4 },
            { 33691, 10, -4 },
            { -9957, 10, -4 },
            { 19, 10, -3 },
            { 1554, 10, -3 },
            { 25, 10, -4 },
            { -11219, 10, -4 },
            { -1018, 10, -4 },
            { 1847, 10, -3 },
            { 11157, 10, -4 },
            { 16739, 10, -4 },
            { -21658, 10, -4 },
            { 21842, 10, -4 },
            { -43625, 10, -4 },
            { -39282, 10, -4 },
            { -28882, 10, -4 },
            { -45228, 10, -4 },
            { -35318, 10, -4 },
            { -44851, 10, -4 },
            { -26626, 10, -4 },
            { -7536, 10, -4 },
            { -24336, 10, -4 },
            { -3045, 10, -4 },
            { -6297, 10, -4 },
            { -19138, 10, -4 },
            { 9465, 10, -4 },
            { 16152, 10, -4 },
            { 3355, 10, -3 },
            { 19216, 10, -4 },
            { 5594, 10, -4 },
            { 21216, 10, -4 },
            { 31989, 10, -4 }
          },
          z {
            { 26942, 10, -4 },
            { 24818, 10, -4 },
            { 13401, 10, -4 },
            { -34623, 10, -4 },
            { -31875, 10, -4 },
            { -20442, 10, -4 },
            { 8998, 10, -4 },
            { -10786, 10, -4 },
            { -13873, 10, -4 },
            { 5947, 10, -4 },
            { 651, 10, -3 },
            { 5841, 10, -4 },
            { 5559, 10, -4 },
            { -8928, 10, -4 },
            { 10199, 10, -4 },
            { -11083, 10, -4 },
            { -2515, 10, -4 },
            { 6096, 10, -4 },
            { -4542, 10, -4 },
            { 649, 10, -3 },
            { 6634, 10, -4 },
            { 6382, 10, -4 },
            { -4351, 10, -4 },
            { -4244, 10, -4 },
            { -18038, 10, -4 },
            { 641, 10, -3 },
            { 5991, 10, -4 },
            { 7048, 10, -4 },
            { -14438, 10, -4 },
            { 6221, 10, -4 },
            { 17952, 10, -4 },
            { -14163, 10, -4 },
            { 6494, 10, -4 },
            { -469, 10, -3 },
            { -3697, 10, -4 },
            { 19444, 10, -4 },
            { 17689, 10, -4 },
            { -25059, 10, -4 },
            { -4031, 10, -4 },
            { -18152, 10, -4 },
            { 20101, 10, -4 },
            { 8364, 10, -4 },
            { 12207, 10, -4 },
            { -16104, 10, -4 },
            { 15849, 10, -4 },
            { 16661, 10, -4 },
            { -7722, 10, -4 },
            { -2163, 10, -3 },
            { -7392, 10, -4 },
            { -561, 10, -4 },
            { 2732, 10, -4 },
            { -19827, 10, -4 },
            { 6687, 10, -4 },
            { -18756, 10, -4 },
            { -19061, 10, -4 },
            { -26789, 10, -4 },
            { 4593, 10, -4 },
            { 16709, 10, -4 },
            { 6104, 10, -4 },
            { 5885, 10, -4 },
            { -22503, 10, -4 },
            { 14232, 10, -4 },
            { 15046, 10, -4 },
            { 26196, 10, -4 },
            { 22044, 10, -4 },
            { -3481, 10, -4 },
            { 28716, 10, -4 },
            { -13068, 10, -4 },
            { -19449, 10, -4 },
            { -19552, 10, -4 },
            { -2622, 10, -3 },
            { 29749, 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 "00AA40A200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 150315, 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 { 50746, 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 {
                "10076449 9 18409736196504961016",
                "10165383 225 18408037412707438767",
                "10190206 1 18412261710632519660",
                "10290309 65 18261950747952881474",
                "11135926 11 18273211989695466382",
                "11513181 2 17773026462774479255",
                "11756154 5 18335144240696789235",
                "12107698 1 16805325522108356861",
                "12156800 1 16762598311585865037",
                "12788726 201 18201423737002796344",
                "13726171 33 17896031040777673829",
                "13911987 19 18339626868257374415",
                "14114207 22 15122967092527172541",
                "14856354 85 18271530887354350351",
                "14930077 153 17749676276929066716",
                "14931854 50 18197753558483801741",
                "14955137 171 18266750249525358451",
                "15183329 4 18202278105088602238",
                "15274700 242 18263640671833746034",
                "15276724 80 18272656714837689574",
                "15328829 1 18040438802737103748",
                "15849732 13 18271253797528959219",
                "16087824 20 18341056225116228497",
                "18603816 31 16272204181167248542",
                "19311894 1 18128811022352355390",
                "19958102 18 18340483362525577950",
                "21792961 116 18259979354095577522",
                "23559900 14 18200301247764515944",
                "2818148 4 17609221500163289839",
                "469060 322 17168436964748211013",
                "5265222 85 18114741642120346934",
                "70634741 139 18408320012886836724",
                "7226269 152 18411694405191811482",
                "9896288 288 17700991954412958465"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 78674, 10, -2 },
                { 1773, 10, -2 },
                { 391, 10, -2 },
                { 242, 10, -2 },
                { 3807, 10, -2 },
                { 61, 10, -2 },
                { -11, 10, -1 },
                { -197, 10, -2 },
                { -15, 10, -2 },
                { -344, 10, -2 },
                { 9, 10, -2 },
                { -436, 10, -2 },
                { 7, 10, -1 },
                { 174, 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 { 1708467, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4346, 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,
            75,
            23,
            59,
            77,
            43,
            11,
            14,
            60,
            73,
            25,
            45,
            56,
            44,
            42,
            53,
            46,
            65,
            39,
            47,
            66,
            72,
            41,
            17,
            80,
            31,
            81,
            67,
            57,
            74,
            10,
            79,
            7,
            48,
            68,
            37,
            19,
            82,
            61,
            15,
            62,
            49,
            40,
            33,
            5,
            64,
            58,
            71,
            18,
            28,
            70,
            34,
            50,
            51,
            52,
            22,
            78,
            35,
            55,
            13,
            63,
            26,
            76,
            12,
            36,
            32,
            54,
            29,
            38,
            69,
            8,
            27,
            20,
            24,
            30,
            6,
            9,
            3,
            21,
            2,
            4,
            16
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "45",
        "1 -0.34",
        "10 -0.87",
        "11 -0.48",
        "12 -0.62",
        "13 0.37",
        "14 0.28",
        "18 0.41",
        "19 0.2",
        "2 -0.34",
        "20 -0.15",
        "22 0.12",
        "23 0.57",
        "24 -0.14",
        "27 0.16",
        "29 -0.15",
        "3 -0.34",
        "30 -0.15",
        "31 0.3",
        "32 -0.14",
        "33 -0.14",
        "34 -0.14",
        "35 -0.15",
        "36 -0.15",
        "37 1.16",
        "38 1.16",
        "39 -0.15",
        "4 -0.34",
        "40 0.14",
        "41 -0.15",
        "42 0.19",
        "5 -0.34",
        "51 0.4",
        "52 0.4",
        "53 0.15",
        "6 -0.34",
        "60 0.15",
        "61 0.15",
        "62 0.15",
        "66 0.15",
        "67 0.15",
        "68 0.15",
        "7 -0.19",
        "72 0.15",
        "8 -0.68",
        "9 -0.57"
      }
    },
    {
      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 { 1, 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 {
        "10",
        "1 10 donor",
        "1 8 acceptor",
        "1 8 donor",
        "1 9 acceptor",
        "3 10 12 18 cation",
        "3 19 25 26 hydrophobe",
        "5 13 14 15 16 17 rings",
        "6 12 18 20 21 22 27 rings",
        "6 24 29 30 32 33 35 rings",
        "6 28 34 36 39 41 42 rings"
      }
    }
  },
  count {
    heavy-atom 42,
    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}