PC-Compound ::= {
  id {
    id cid 4126145
  },
  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
    },
    element {
      cl,
      s,
      o,
      o,
      o,
      o,
      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,
      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,
      2,
      3,
      3,
      4,
      5,
      6,
      7,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      12,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      15,
      17,
      17,
      20,
      21,
      21,
      21,
      23,
      23,
      23,
      24,
      24,
      24,
      25,
      26,
      27,
      27,
      28,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      32,
      32,
      32,
      34,
      34,
      35,
      35,
      36,
      36,
      37,
      37
    },
    aid2 {
      38,
      16,
      18,
      19,
      21,
      19,
      20,
      22,
      26,
      33,
      33,
      18,
      20,
      45,
      11,
      22,
      51,
      25,
      13,
      14,
      39,
      40,
      15,
      41,
      42,
      16,
      17,
      16,
      43,
      44,
      18,
      19,
      22,
      23,
      46,
      47,
      48,
      49,
      50,
      25,
      26,
      27,
      28,
      29,
      30,
      52,
      53,
      54,
      55,
      31,
      56,
      31,
      57,
      58,
      33,
      34,
      35,
      36,
      59,
      37,
      60,
      38,
      61,
      38,
      62
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 11,
      ltop -1,
      lbottom 10,
      right 25,
      rtop 24,
      rbottom 28,
      parity any,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { 512, 10, -3 },
            { 40053, 10, -4 },
            { 45574, 10, -4 },
            { 24222, 10, -4 },
            { 14461, 10, -4 },
            { -5568, 10, -4 },
            { -40326, 10, -4 },
            { -41251, 10, -4 },
            { 18429, 10, -4 },
            { -11182, 10, -4 },
            { -24219, 10, -4 },
            { 65969, 10, -4 },
            { 76023, 10, -4 },
            { 53106, 10, -4 },
            { 67653, 10, -4 },
            { 54178, 10, -4 },
            { 40149, 10, -4 },
            { 31881, 10, -4 },
            { 35759, 10, -4 },
            { 11311, 10, -4 },
            { 41878, 10, -4 },
            { -2905, 10, -4 },
            { 53911, 10, -4 },
            { -46264, 10, -4 },
            { -31963, 10, -4 },
            { -49833, 10, -4 },
            { -5615, 10, -3 },
            { -27437, 10, -4 },
            { -6329, 10, -3 },
            { -69606, 10, -4 },
            { -73176, 10, -4 },
            { -26366, 10, -4 },
            { -36734, 10, -4 },
            { -25659, 10, -4 },
            { -17336, 10, -4 },
            { -15923, 10, -4 },
            { -7598, 10, -4 },
            { -6891, 10, -4 },
            { 65624, 10, -4 },
            { 68834, 10, -4 },
            { 80833, 10, -4 },
            { 83947, 10, -4 },
            { 67797, 10, -4 },
            { 71405, 10, -4 },
            { 13719, 10, -4 },
            { 38475, 10, -4 },
            { 33768, 10, -4 },
            { 62166, 10, -4 },
            { 57536, 10, -4 },
            { 51439, 10, -4 },
            { -7801, 10, -4 },
            { -53515, 10, -4 },
            { -19441, 10, -4 },
            { -23837, 10, -4 },
            { -35637, 10, -4 },
            { -66148, 10, -4 },
            { -77303, 10, -4 },
            { -83653, 10, -4 },
            { -32641, 10, -4 },
            { -17571, 10, -4 },
            { -15494, 10, -4 },
            { -6, 10, -2 }
          },
          y {
            { 53054, 10, -4 },
            { -29524, 10, -4 },
            { 19043, 10, -4 },
            { 13669, 10, -4 },
            { -37823, 10, -4 },
            { -20745, 10, -4 },
            { 5626, 10, -4 },
            { 14576, 10, -4 },
            { -14659, 10, -4 },
            { -2264, 10, -3 },
            { -19704, 10, -4 },
            { -2165, 10, -4 },
            { -13937, 10, -4 },
            { -8261, 10, -4 },
            { -27109, 10, -4 },
            { -21855, 10, -4 },
            { -366, 10, -3 },
            { -14281, 10, -4 },
            { 10039, 10, -4 },
            { -26044, 10, -4 },
            { 32874, 10, -4 },
            { -22871, 10, -4 },
            { 41083, 10, -4 },
            { -15772, 10, -4 },
            { -19366, 10, -4 },
            { -3447, 10, -4 },
            { -24921, 10, -4 },
            { -22382, 10, -4 },
            { -274, 10, -4 },
            { -21747, 10, -4 },
            { -9424, 10, -4 },
            { 24055, 10, -4 },
            { 14512, 10, -4 },
            { 36844, 10, -4 },
            { 20234, 10, -4 },
            { 45812, 10, -4 },
            { 29201, 10, -4 },
            { 4199, 10, -3 },
            { 755, 10, -4 },
            { 6449, 10, -4 },
            { -12819, 10, -4 },
            { -14015, 10, -4 },
            { -31706, 10, -4 },
            { -34218, 10, -4 },
            { -5654, 10, -4 },
            { 35994, 10, -4 },
            { 34277, 10, -4 },
            { 39618, 10, -4 },
            { 37931, 10, -4 },
            { 51728, 10, -4 },
            { -24533, 10, -4 },
            { -3458, 10, -3 },
            { -15485, 10, -4 },
            { -32691, 10, -4 },
            { -21139, 10, -4 },
            { 9304, 10, -4 },
            { -28876, 10, -4 },
            { -6955, 10, -4 },
            { 39983, 10, -4 },
            { 10296, 10, -4 },
            { 55747, 10, -4 },
            { 26073, 10, -4 }
          },
          z {
            { 13264, 10, -4 },
            { 1793, 10, -4 },
            { -4534, 10, -4 },
            { 1855, 10, -4 },
            { 9536, 10, -4 },
            { 24637, 10, -4 },
            { 4521, 10, -4 },
            { -16983, 10, -4 },
            { 625, 10, -3 },
            { 1957, 10, -4 },
            { 3822, 10, -4 },
            { -8022, 10, -4 },
            { -5943, 10, -4 },
            { -3869, 10, -4 },
            { -5998, 10, -4 },
            { -2817, 10, -4 },
            { -778, 10, -4 },
            { 2536, 10, -4 },
            { -943, 10, -4 },
            { 9354, 10, -4 },
            { -4906, 10, -4 },
            { 12914, 10, -4 },
            { -9026, 10, -4 },
            { -4559, 10, -4 },
            { -6621, 10, -4 },
            { 912, 10, -4 },
            { -818, 10, -3 },
            { -20774, 10, -4 },
            { 2763, 10, -4 },
            { -6328, 10, -4 },
            { -857, 10, -4 },
            { -953, 10, -4 },
            { -5631, 10, -4 },
            { -6477, 10, -4 },
            { 8967, 10, -4 },
            { -2081, 10, -4 },
            { 13363, 10, -4 },
            { 7839, 10, -4 },
            { -18569, 10, -4 },
            { -193, 10, -3 },
            { 3866, 10, -4 },
            { -13492, 10, -4 },
            { -15932, 10, -4 },
            { 1412, 10, -4 },
            { 6657, 10, -4 },
            { 5028, 10, -4 },
            { -12137, 10, -4 },
            { -1982, 10, -4 },
            { -18866, 10, -4 },
            { -9411, 10, -4 },
            { -7407, 10, -4 },
            { -12413, 10, -4 },
            { -23629, 10, -4 },
            { -2137, 10, -3 },
            { -27901, 10, -4 },
            { 7028, 10, -4 },
            { -9136, 10, -4 },
            { 588, 10, -4 },
            { -14191, 10, -4 },
            { 13357, 10, -4 },
            { -647, 10, -3 },
            { 21071, 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 "003EF5C100000003"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1158086, 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 { 56008, 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 {
                "10305334 12 18056769736943690001",
                "10670039 82 18337669715773970290",
                "10675989 125 18335701706504188370",
                "12107698 1 18411419492714522678",
                "13560911 43 18261109651911567210",
                "13761468 95 17843126892113494211",
                "14040222 275 18268172936251924774",
                "14068700 675 18409451366816407436",
                "14279260 333 18265608793901727254",
                "14394314 77 18410580553037999593",
                "14681490 219 18410571781833592139",
                "15001296 14 18188203316237636962",
                "15183329 4 18410013217501242226",
                "15264996 163 18264487282612691300",
                "15274700 256 18411695475704538754",
                "15274700 259 17534598467248423669",
                "15276724 80 18340770347212164463",
                "15351339 4 18260541182946425634",
                "15419008 47 17917982863603469386",
                "15448158 6 18269829964857702591",
                "15538507 32 18337957895057025114",
                "15968369 153 18342446063104362698",
                "15968369 26 17758946417991727653",
                "16067689 302 18194125338375883595",
                "19311894 1 17834960767820031974",
                "19611394 137 18116444820282810827",
                "20721686 56 18335143145643593619",
                "354706 132 17604155809307081495",
                "4017518 198 17331391481444807753",
                "42767 28 18187918426994105909",
                "44880168 125 17060054813537488022",
                "5776283 40 17977388565866283352"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 73758, 10, -2 },
                { 1831, 10, -2 },
                { 679, 10, -2 },
                { 13, 10, -1 },
                { 513, 10, -2 },
                { 889, 10, -2 },
                { 16, 10, -2 },
                { -1159, 10, -2 },
                { -638, 10, -2 },
                { 197, 10, -2 },
                { 92, 10, -2 },
                { -49, 10, -2 },
                { -18, 10, -2 },
                { -127, 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 { 1573479, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4109, 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 {
            3,
            29,
            69,
            20,
            48,
            16,
            47,
            14,
            55,
            23,
            40,
            54,
            28,
            64,
            12,
            35,
            66,
            1,
            42,
            21,
            26,
            78,
            10,
            49,
            56,
            19,
            13,
            58,
            30,
            34,
            68,
            17,
            41,
            8,
            59,
            25,
            45,
            62,
            11,
            51,
            15,
            43,
            71,
            50,
            79,
            44,
            57,
            2,
            46,
            31,
            67,
            74,
            22,
            37,
            75,
            33,
            53,
            32,
            61,
            63,
            9,
            27,
            52,
            4,
            39,
            36,
            18,
            60,
            70,
            76,
            24,
            7,
            73,
            38,
            65,
            72,
            6,
            5,
            77
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "46",
        "1 -0.18",
        "10 -0.37",
        "11 -0.51",
        "12 0.18",
        "14 -0.18",
        "15 0.18",
        "16 -0.14",
        "17 -0.09",
        "18 0.1",
        "19 0.81",
        "2 -0.08",
        "20 0.63",
        "21 0.28",
        "22 0.63",
        "24 0.09",
        "25 0.3",
        "26 0.08",
        "27 -0.15",
        "28 0.06",
        "29 -0.15",
        "3 -0.43",
        "30 -0.15",
        "31 -0.15",
        "32 0.09",
        "33 0.63",
        "34 -0.15",
        "35 -0.15",
        "36 -0.15",
        "37 -0.15",
        "38 0.18",
        "4 -0.57",
        "45 0.37",
        "5 -0.57",
        "51 0.37",
        "52 0.15",
        "56 0.15",
        "57 0.15",
        "58 0.15",
        "59 0.15",
        "6 -0.57",
        "60 0.15",
        "61 0.15",
        "62 0.15",
        "7 -0.23",
        "8 -0.57",
        "9 -0.49"
      }
    },
    {
      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 { 126, 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 10 donor",
        "1 11 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 8 acceptor",
        "1 9 donor",
        "5 12 13 14 15 16 rings",
        "5 2 14 16 17 18 rings",
        "6 24 26 27 29 30 31 rings",
        "6 32 34 35 36 37 38 rings"
      }
    }
  },
  count {
    heavy-atom 38,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 0,
    bond-chiral-undef 1,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 8
  }
}