PC-Compound ::= {
  id {
    id cid 28134380
  },
  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
    },
    element {
      s,
      s,
      o,
      o,
      o,
      o,
      o,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 6,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      26,
      27,
      28,
      29,
      29,
      30,
      31,
      31,
      31,
      34,
      34,
      34
    },
    aid2 {
      12,
      13,
      16,
      31,
      11,
      15,
      32,
      34,
      32,
      33,
      33,
      12,
      14,
      17,
      18,
      19,
      11,
      22,
      23,
      35,
      36,
      16,
      14,
      24,
      25,
      20,
      21,
      17,
      37,
      20,
      38,
      21,
      39,
      40,
      41,
      27,
      42,
      28,
      43,
      29,
      44,
      30,
      45,
      27,
      28,
      32,
      46,
      47,
      30,
      48,
      49,
      33,
      50,
      51,
      52,
      53,
      54
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 16,
      ltop 2,
      lbottom 12,
      right 17,
      rtop 9,
      rbottom 37,
      parity same,
      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
      },
      conformers {
        {
          x {
            { -56266, 10, -4 },
            { -28616, 10, -4 },
            { 29354, 10, -4 },
            { 95752, 10, -4 },
            { 100783, 10, -4 },
            { -14238, 10, -4 },
            { -32435, 10, -4 },
            { -57786, 10, -4 },
            { -11859, 10, -4 },
            { 50857, 10, -4 },
            { 36121, 10, -4 },
            { -49388, 10, -4 },
            { -7201, 10, -3 },
            { -70802, 10, -4 },
            { 1584, 10, -3 },
            { -35297, 10, -4 },
            { -26442, 10, -4 },
            { -4628, 10, -4 },
            { -5241, 10, -4 },
            { 9222, 10, -4 },
            { 8609, 10, -4 },
            { 59337, 10, -4 },
            { 56073, 10, -4 },
            { -84528, 10, -4 },
            { -82556, 10, -4 },
            { 78248, 10, -4 },
            { 73033, 10, -4 },
            { 69769, 10, -4 },
            { -96002, 10, -4 },
            { -95051, 10, -4 },
            { -35436, 10, -4 },
            { 9253, 10, -3 },
            { -26518, 10, -4 },
            { 109572, 10, -4 },
            { 3277, 10, -3 },
            { 34389, 10, -4 },
            { -2979, 10, -3 },
            { -9659, 10, -4 },
            { -10737, 10, -4 },
            { 1417, 10, -3 },
            { 13711, 10, -4 },
            { 55416, 10, -4 },
            { 49552, 10, -4 },
            { -85347, 10, -4 },
            { -81928, 10, -4 },
            { 79462, 10, -4 },
            { 7338, 10, -3 },
            { -10579, 10, -3 },
            { -104084, 10, -4 },
            { -34761, 10, -4 },
            { -45861, 10, -4 },
            { 110524, 10, -4 },
            { 115517, 10, -4 },
            { 11313, 10, -3 }
          },
          y {
            { -15163, 10, -4 },
            { 12085, 10, -4 },
            { -7835, 10, -4 },
            { 9866, 10, -4 },
            { -9397, 10, -4 },
            { 32094, 10, -4 },
            { 4536, 10, -3 },
            { 2321, 10, -4 },
            { -12178, 10, -4 },
            { -2933, 10, -4 },
            { -3591, 10, -4 },
            { -4439, 10, -4 },
            { -10571, 10, -4 },
            { -1088, 10, -4 },
            { -9256, 10, -4 },
            { -3563, 10, -4 },
            { -13724, 10, -4 },
            { -8057, 10, -4 },
            { -14838, 10, -4 },
            { -6595, 10, -4 },
            { -13379, 10, -4 },
            { -12823, 10, -4 },
            { 7562, 10, -4 },
            { -15039, 10, -4 },
            { 4091, 10, -4 },
            { -1722, 10, -4 },
            { -12217, 10, -4 },
            { 8166, 10, -4 },
            { -9754, 10, -4 },
            { -313, 10, -4 },
            { 22044, 10, -4 },
            { -1088, 10, -4 },
            { 34375, 10, -4 },
            { 11601, 10, -4 },
            { 6412, 10, -4 },
            { -10679, 10, -4 },
            { -23652, 10, -4 },
            { -594, 10, -3 },
            { -18071, 10, -4 },
            { -3318, 10, -4 },
            { -15468, 10, -4 },
            { -21073, 10, -4 },
            { 15312, 10, -4 },
            { -22408, 10, -4 },
            { 11472, 10, -4 },
            { -20026, 10, -4 },
            { 16517, 10, -4 },
            { -13078, 10, -4 },
            { 3686, 10, -4 },
            { 16947, 10, -4 },
            { 2469, 10, -3 },
            { 20697, 10, -4 },
            { 12737, 10, -4 },
            { 3104, 10, -4 }
          },
          z {
            { -9352, 10, -4 },
            { 7354, 10, -4 },
            { 2942, 10, -4 },
            { 9245, 10, -4 },
            { -231, 10, -3 },
            { -826, 10, -3 },
            { -4273, 10, -4 },
            { 9548, 10, -4 },
            { 578, 10, -4 },
            { -6125, 10, -4 },
            { -8882, 10, -4 },
            { 2061, 10, -4 },
            { -4031, 10, -4 },
            { 6171, 10, -4 },
            { 2167, 10, -4 },
            { 2679, 10, -4 },
            { -259, 10, -4 },
            { -10614, 10, -4 },
            { 12565, 10, -4 },
            { -9819, 10, -4 },
            { 1336, 10, -3 },
            { -11111, 10, -4 },
            { 144, 10, -3 },
            { -8558, 10, -4 },
            { 12033, 10, -4 },
            { -972, 10, -4 },
            { -8536, 10, -4 },
            { 4016, 10, -4 },
            { -2589, 10, -4 },
            { 7575, 10, -4 },
            { -5999, 10, -4 },
            { 1708, 10, -4 },
            { -6307, 10, -4 },
            { 12555, 10, -4 },
            { -11934, 10, -4 },
            { -17083, 10, -4 },
            { -312, 10, -3 },
            { -2002, 10, -3 },
            { 21374, 10, -4 },
            { -18896, 10, -4 },
            { 22724, 10, -4 },
            { -16998, 10, -4 },
            { 5381, 10, -4 },
            { -16489, 10, -4 },
            { 19979, 10, -4 },
            { -12512, 10, -4 },
            { 9952, 10, -4 },
            { -5946, 10, -4 },
            { 121, 10, -2 },
            { -15665, 10, -4 },
            { -4002, 10, -4 },
            { 18542, 10, -4 },
            { 3441, 10, -4 },
            { 18457, 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 "01AD4BEC00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1066854, 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 { 50875, 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 {
                "10050765 1 18048879598299570647",
                "10076449 9 18131071536807184401",
                "10165383 225 17418095408378609343",
                "10580692 12 18408604735285707570",
                "10670039 82 18260825973585263968",
                "12082328 90 16916792838147713938",
                "12664476 115 18201997742518834752",
                "14118638 360 18040996190032903482",
                "14150022 121 17775011138010014089",
                "14251764 46 17632860828061276806",
                "14344974 52 17846213409857007411",
                "15061470 23 17988924470044222137",
                "15131766 46 15982826056040347633",
                "15347591 1 18122060905731402099",
                "17686467 74 18413389860801382883",
                "20721686 146 14619690912964726281",
                "20721686 56 18262522610458755505",
                "21362267 2 15769477786892585458",
                "21362267 313 17916590821996378890",
                "21792934 111 16008745849391972566",
                "24771293 8 18271815597396268593",
                "25019877 29 17918000472974872399",
                "3092352 35 18201718465822178494",
                "44280117 145 17702941573465546455",
                "5028188 123 17560797745930630191",
                "58083652 198 15791744001225135948",
                "59521660 218 17677622019943791893",
                "67123 10 17704355476345766182",
                "9663363 56 18335138696953968183",
                "9937071 3 15430029956038025810"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 67308, 10, -2 },
                { 3708, 10, -2 },
                { 259, 10, -2 },
                { 117, 10, -2 },
                { 4698, 10, -2 },
                { 4, 10, 0 },
                { 1, 10, -1 },
                { -265, 10, -2 },
                { 588, 10, -2 },
                { -304, 10, -2 },
                { -82, 10, -2 },
                { -1, 10, -2 },
                { -5, 10, -2 },
                { 94, 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 { 1439478, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3734, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            17,
            45,
            57,
            54,
            12,
            34,
            14,
            29,
            11,
            51,
            19,
            46,
            20,
            27,
            42,
            7,
            56,
            53,
            58,
            44,
            48,
            28,
            9,
            30,
            38,
            36,
            59,
            64,
            43,
            41,
            18,
            60,
            49,
            13,
            6,
            61,
            31,
            55,
            62,
            39,
            50,
            47,
            21,
            15,
            33,
            35,
            52,
            26,
            40,
            23,
            63,
            24,
            37,
            32,
            16,
            2,
            10,
            22,
            3,
            4,
            25,
            8,
            5
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "47",
        "1 -0.08",
        "10 -0.14",
        "11 0.42",
        "12 0.33",
        "13 0.04",
        "14 0.23",
        "15 0.08",
        "16 0.15",
        "17 -0.18",
        "18 -0.15",
        "19 -0.15",
        "2 -0.33",
        "20 -0.15",
        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 -0.15",
        "26 0.09",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.36",
        "30 -0.15",
        "31 0.12",
        "32 0.63",
        "33 0.91",
        "34 0.28",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.43",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "49 0.15",
        "5 -0.57",
        "6 -0.9",
        "7 -0.9",
        "8 -0.57",
        "9 0.03"
      }
    },
    {
      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 3 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 acceptor",
        "3 6 7 33 anion",
        "5 1 8 12 13 14 rings",
        "6 10 22 23 26 27 28 rings",
        "6 13 14 24 25 29 30 rings",
        "6 9 15 18 19 20 21 rings"
      }
    }
  },
  count {
    heavy-atom 34,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}