PC-Compound ::= {
  id {
    id cid 5280644
  },
  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
    },
    element {
      o,
      o,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19
    },
    aid2 {
      20,
      52,
      20,
      4,
      5,
      21,
      22,
      6,
      23,
      24,
      7,
      25,
      26,
      9,
      27,
      28,
      12,
      29,
      30,
      10,
      11,
      31,
      32,
      15,
      33,
      34,
      13,
      35,
      36,
      14,
      37,
      38,
      20,
      39,
      40,
      16,
      41,
      42,
      17,
      43,
      44,
      18,
      45,
      19,
      46,
      47,
      48,
      49,
      19,
      50,
      51
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 15,
      ltop 9,
      lbottom 45,
      right 18,
      rtop 19,
      rbottom 50,
      parity same,
      type planar
    },
    planar {
      left 16,
      ltop 13,
      lbottom 46,
      right 19,
      rtop 51,
      rbottom 18,
      parity opposite,
      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
      },
      conformers {
        {
          x {
            { 24717, 10, -4 },
            { 4379, 10, -4 },
            { -29711, 10, -4 },
            { -35402, 10, -4 },
            { -14427, 10, -4 },
            { -32073, 10, -4 },
            { -9332, 10, -4 },
            { 23392, 10, -4 },
            { -37622, 10, -4 },
            { 23138, 10, -4 },
            { 37294, 10, -4 },
            { 5941, 10, -4 },
            { 9338, 10, -4 },
            { 37734, 10, -4 },
            { -3401, 10, -3 },
            { -1174, 10, -4 },
            { 51859, 10, -4 },
            { -22616, 10, -4 },
            { -12567, 10, -4 },
            { 11144, 10, -4 },
            { -33791, 10, -4 },
            { -33434, 10, -4 },
            { -31764, 10, -4 },
            { -46309, 10, -4 },
            { -10425, 10, -4 },
            { -10453, 10, -4 },
            { -36248, 10, -4 },
            { -2121, 10, -3 },
            { -13316, 10, -4 },
            { -13207, 10, -4 },
            { 16451, 10, -4 },
            { 19853, 10, -4 },
            { -48573, 10, -4 },
            { -34486, 10, -4 },
            { 26392, 10, -4 },
            { 30369, 10, -4 },
            { 4438, 10, -3 },
            { 40665, 10, -4 },
            { 9782, 10, -4 },
            { 9918, 10, -4 },
            { 6442, 10, -4 },
            { 1007, 10, -3 },
            { 31095, 10, -4 },
            { 3407, 10, -3 },
            { -41024, 10, -4 },
            { 761, 10, -4 },
            { 5573, 10, -3 },
            { 51956, 10, -4 },
            { 5865, 10, -3 },
            { -20761, 10, -4 },
            { -14127, 10, -4 },
            { 28384, 10, -4 }
          },
          y {
            { 409, 10, -2 },
            { 49543, 10, -4 },
            { 16104, 10, -4 },
            { 484, 10, -3 },
            { 16895, 10, -4 },
            { -9403, 10, -4 },
            { 28804, 10, -4 },
            { -16595, 10, -4 },
            { -12795, 10, -4 },
            { -16852, 10, -4 },
            { -19243, 10, -4 },
            { 29391, 10, -4 },
            { -13545, 10, -4 },
            { -18204, 10, -4 },
            { -26822, 10, -4 },
            { -2356, 10, -3 },
            { -2019, 10, -3 },
            { -30053, 10, -4 },
            { -20325, 10, -4 },
            { 41112, 10, -4 },
            { 15446, 10, -4 },
            { 25595, 10, -4 },
            { 6139, 10, -4 },
            { 5952, 10, -4 },
            { 1756, 10, -3 },
            { 7669, 10, -4 },
            { -16407, 10, -4 },
            { -10851, 10, -4 },
            { 28188, 10, -4 },
            { 38123, 10, -4 },
            { -24077, 10, -4 },
            { -6803, 10, -4 },
            { -12082, 10, -4 },
            { -5561, 10, -4 },
            { -26714, 10, -4 },
            { -9561, 10, -4 },
            { -12047, 10, -4 },
            { -29218, 10, -4 },
            { 20205, 10, -4 },
            { 30191, 10, -4 },
            { -3418, 10, -4 },
            { -13413, 10, -4 },
            { -25722, 10, -4 },
            { -8369, 10, -4 },
            { -34721, 10, -4 },
            { -33913, 10, -4 },
            { -30049, 10, -4 },
            { -1944, 10, -3 },
            { -12585, 10, -4 },
            { -40471, 10, -4 },
            { -9895, 10, -4 },
            { 48344, 10, -4 }
          },
          z {
            { -6627, 10, -4 },
            { -12042, 10, -4 },
            { 1101, 10, -3 },
            { 197, 10, -2 },
            { 1032, 10, -3 },
            { 15149, 10, -4 },
            { 2134, 10, -4 },
            { -1658, 10, -4 },
            { 1296, 10, -4 },
            { -1698, 10, -3 },
            { 4209, 10, -4 },
            { 1616, 10, -4 },
            { -2277, 10, -3 },
            { 19459, 10, -4 },
            { -2688, 10, -4 },
            { -18918, 10, -4 },
            { 24745, 10, -4 },
            { -8987, 10, -4 },
            { -1262, 10, -3 },
            { -6348, 10, -4 },
            { 863, 10, -4 },
            { 15083, 10, -4 },
            { 29968, 10, -4 },
            { 20128, 10, -4 },
            { 20512, 10, -4 },
            { 596, 10, -3 },
            { 22504, 10, -4 },
            { 15408, 10, -4 },
            { -8071, 10, -4 },
            { 6438, 10, -4 },
            { 2347, 10, -4 },
            { 1808, 10, -4 },
            { 1531, 10, -4 },
            { -6281, 10, -4 },
            { -20522, 10, -4 },
            { -20835, 10, -4 },
            { -8, 10, -3 },
            { 1131, 10, -4 },
            { -2967, 10, -4 },
            { 11796, 10, -4 },
            { -19701, 10, -4 },
            { -33711, 10, -4 },
            { 23879, 10, -4 },
            { 2262, 10, -3 },
            { -133, 10, -4 },
            { -21643, 10, -4 },
            { 2198, 10, -3 },
            { 35663, 10, -4 },
            { 20758, 10, -4 },
            { -11454, 10, -4 },
            { -10123, 10, -4 },
            { -1186, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0050938400000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 55761, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 30515, 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 {
                "12104220 1 18187632576147926098",
                "13615921 28 17822307750915754226",
                "13941206 138 17326897777479498932",
                "14251740 79 16977897380765442157",
                "15322534 239 17547589518377229388",
                "16120349 306 17912086358410487328",
                "17859628 97 17191238938134205119",
                "19734167 9 17702669830636470762",
                "19930381 70 12872828073680269046",
                "21315764 21 17545835724094488685",
                "21795232 40 12011415440097371523",
                "23428019 142 16606596788428296068",
                "3524813 1 17486788376217976467",
                "445580 44 18267285574011988738",
                "474144 1 17836633489603365386",
                "5282940 2 18052545657586278279",
                "57307002 19 18051683344255204065",
                "90316 7 18338799992257794659"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 39985, 10, -2 },
                { 783, 10, -2 },
                { 654, 10, -2 },
                { 238, 10, -2 },
                { 747, 10, -2 },
                { 1042, 10, -2 },
                { 41, 10, -2 },
                { -606, 10, -2 },
                { 733, 10, -2 },
                { -12, 10, -1 },
                { -36, 10, -1 },
                { 184, 10, -2 },
                { -109, 10, -2 },
                { -158, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 741621, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 2501, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 14, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            59,
            53,
            42,
            10,
            73,
            70,
            5,
            24,
            56,
            3,
            57,
            38,
            54,
            21,
            28,
            75,
            20,
            23,
            74,
            72,
            71,
            40,
            18,
            39,
            16,
            45,
            25,
            31,
            35,
            41,
            30,
            76,
            68,
            37,
            8,
            12,
            14,
            2,
            60,
            58,
            50,
            36,
            33,
            63,
            15,
            19,
            13,
            67,
            32,
            29,
            26,
            9,
            47,
            66,
            61,
            62,
            64,
            55,
            22,
            52,
            51,
            6,
            34,
            77,
            48,
            4,
            44,
            43,
            65,
            7,
            17,
            11,
            49,
            27,
            69,
            46
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "15",
        "1 -0.65",
        "12 0.06",
        "13 0.14",
        "15 -0.29",
        "16 -0.29",
        "18 -0.15",
        "19 -0.15",
        "2 -0.57",
        "20 0.66",
        "45 0.15",
        "46 0.15",
        "50 0.15",
        "51 0.15",
        "52 0.5",
        "9 0.14"
      }
    },
    {
      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 { 14, 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 {
        "6",
        "1 1 acceptor",
        "1 17 hydrophobe",
        "1 2 acceptor",
        "3 1 2 20 anion",
        "3 10 13 16 hydrophobe",
        "3 8 11 14 hydrophobe"
      }
    }
  },
  count {
    heavy-atom 20,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 2,
    bond-chiral-def 2,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}