PC-Compound ::= {
  id {
    id cid 2505160
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      23
    },
    aid2 {
      14,
      15,
      16,
      16,
      23,
      6,
      14,
      39,
      7,
      8,
      24,
      9,
      25,
      26,
      10,
      27,
      28,
      11,
      29,
      30,
      12,
      31,
      32,
      13,
      33,
      34,
      13,
      35,
      36,
      37,
      38,
      15,
      40,
      41,
      17,
      18,
      19,
      20,
      42,
      21,
      43,
      22,
      44,
      22,
      45,
      23,
      46
    },
    order {
      double,
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  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
      },
      conformers {
        {
          x {
            { -9132, 10, -4 },
            { 10863, 10, -4 },
            { 19526, 10, -4 },
            { 82154, 10, -4 },
            { -25297, 10, -4 },
            { -36877, 10, -4 },
            { -47403, 10, -4 },
            { -41487, 10, -4 },
            { -60888, 10, -4 },
            { -46545, 10, -4 },
            { -71945, 10, -4 },
            { -59036, 10, -4 },
            { -7048, 10, -3 },
            { -12355, 10, -4 },
            { -2257, 10, -4 },
            { 20943, 10, -4 },
            { 34188, 10, -4 },
            { 35042, 10, -4 },
            { 45234, 10, -4 },
            { 47488, 10, -4 },
            { 5768, 10, -3 },
            { 58806, 10, -4 },
            { 71779, 10, -4 },
            { -33527, 10, -4 },
            { -43238, 10, -4 },
            { -48721, 10, -4 },
            { -33009, 10, -4 },
            { -49036, 10, -4 },
            { -64274, 10, -4 },
            { -59936, 10, -4 },
            { -4868, 10, -3 },
            { -38488, 10, -4 },
            { -81394, 10, -4 },
            { -73091, 10, -4 },
            { -56444, 10, -4 },
            { -62656, 10, -4 },
            { -69921, 10, -4 },
            { -79828, 10, -4 },
            { -26854, 10, -4 },
            { -4511, 10, -4 },
            { -322, 10, -3 },
            { 26403, 10, -4 },
            { 44475, 10, -4 },
            { 48212, 10, -4 },
            { 66361, 10, -4 },
            { 72039, 10, -4 }
          },
          y {
            { 13698, 10, -4 },
            { -386, 10, -3 },
            { -24836, 10, -4 },
            { 7284, 10, -4 },
            { -2984, 10, -4 },
            { 5411, 10, -4 },
            { -2181, 10, -4 },
            { 11774, 10, -4 },
            { 49, 10, -2 },
            { 2347, 10, -4 },
            { -677, 10, -4 },
            { -5928, 10, -4 },
            { 176, 10, -3 },
            { 1941, 10, -4 },
            { -9071, 10, -4 },
            { -12833, 10, -4 },
            { -6123, 10, -4 },
            { 7005, 10, -4 },
            { -1323, 10, -3 },
            { 13303, 10, -4 },
            { -6932, 10, -4 },
            { 6335, 10, -4 },
            { 12899, 10, -4 },
            { 13767, 10, -4 },
            { -3463, 10, -4 },
            { -12421, 10, -4 },
            { 17314, 10, -4 },
            { 19447, 10, -4 },
            { 3459, 10, -4 },
            { 15736, 10, -4 },
            { 85, 10, -2 },
            { -4452, 10, -4 },
            { 3928, 10, -4 },
            { -11431, 10, -4 },
            { -14882, 10, -4 },
            { -9748, 10, -4 },
            { 12487, 10, -4 },
            { -168, 10, -3 },
            { -12824, 10, -4 },
            { -13744, 10, -4 },
            { -16488, 10, -4 },
            { 12601, 10, -4 },
            { -23551, 10, -4 },
            { 23636, 10, -4 },
            { -12553, 10, -4 },
            { 23393, 10, -4 }
          },
          z {
            { 5019, 10, -4 },
            { 948, 10, -4 },
            { -2925, 10, -4 },
            { 2757, 10, -4 },
            { 3853, 10, -4 },
            { 6034, 10, -4 },
            { 14208, 10, -4 },
            { -7118, 10, -4 },
            { 15604, 10, -4 },
            { -18033, 10, -4 },
            { 6618, 10, -4 },
            { -15024, 10, -4 },
            { -8418, 10, -4 },
            { 3538, 10, -4 },
            { 1099, 10, -4 },
            { -1174, 10, -4 },
            { -1087, 10, -4 },
            { -5248, 10, -4 },
            { 3139, 10, -4 },
            { -5178, 10, -4 },
            { 3209, 10, -4 },
            { -949, 10, -4 },
            { -873, 10, -4 },
            { 12341, 10, -4 },
            { 24306, 10, -4 },
            { 10548, 10, -4 },
            { -1139, 10, -3 },
            { -5092, 10, -4 },
            { 25955, 10, -4 },
            { 14322, 10, -4 },
            { -26878, 10, -4 },
            { -21065, 10, -4 },
            { 9788, 10, -4 },
            { 8478, 10, -4 },
            { -9292, 10, -4 },
            { -24668, 10, -4 },
            { -10568, 10, -4 },
            { -13047, 10, -4 },
            { 1847, 10, -4 },
            { -8559, 10, -4 },
            { 9115, 10, -4 },
            { -8707, 10, -4 },
            { 643, 10, -3 },
            { -8475, 10, -4 },
            { 6552, 10, -4 },
            { -4271, 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 "002639C800000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 530012, 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 { 25373, 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 {
                "10 15 17530966912757350980",
                "10299344 5 17561082505887155863",
                "10595046 47 18201438026111037611",
                "10638233 991 17846497058261373393",
                "10835480 77 18114457860772942309",
                "11315181 36 17704353278282080425",
                "11638347 137 16950281789477194434",
                "11724838 91 18408325510090962878",
                "12236239 1 17703792491926760671",
                "12516196 113 17988924466023840681",
                "12838862 33 18339348756730854936",
                "13073987 5 17386284282002274409",
                "13533116 47 18271524200665510546",
                "13631057 29 18129935814906917055",
                "14123256 10 18272087210014900005",
                "14251764 18 18131350816886749544",
                "14251764 46 18407478860478470017",
                "14856354 85 16988559135315103557",
                "15183329 4 18202560687417457564",
                "15419008 47 17240479212963437165",
                "15461852 350 15791739611072128867",
                "1577012 14 17917712379110490582",
                "19377110 9 18130786711845731715",
                "19489759 90 15502377820681657029",
                "20157964 124 18334857208649529702",
                "21150785 3 17846495958627925693",
                "220451 1 17060337396779205903",
                "22224240 67 18409730681809352242",
                "23035841 295 16200432455604100423",
                "23081809 10 17846217717740769274",
                "28498 318 9727641596099774792",
                "335352 9 18411422809599925886",
                "34797466 226 15267340760266651144",
                "4325135 7 18273213101363417869",
                "445580 37 15769784537308590451",
                "5758199 1 18131353011689079338",
                "59682541 35 18336551607053386481",
                "636775 8 16845003633191682191"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 44487, 10, -2 },
                { 2362, 10, -2 },
                { 144, 10, -2 },
                { 121, 10, -2 },
                { 56, 10, -1 },
                { 35, 10, -2 },
                { 12, 10, -2 },
                { -534, 10, -2 },
                { -34, 10, -2 },
                { 19, 10, -1 },
                { 14, 10, -2 },
                { -283, 10, -2 },
                { -6, 10, -2 },
                { -3, 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 { 914478, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2522, 10, -1 }
            }
          }
        }
      },
      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,
            54,
            23,
            17,
            58,
            81,
            61,
            209,
            80,
            168,
            138,
            65,
            93,
            154,
            79,
            76,
            199,
            136,
            177,
            102,
            57,
            193,
            90,
            27,
            139,
            163,
            52,
            45,
            183,
            165,
            89,
            149,
            86,
            83,
            56,
            48,
            78,
            94,
            73,
            157,
            96,
            120,
            200,
            159,
            128,
            59,
            117,
            176,
            88,
            70,
            112,
            97,
            189,
            91,
            198,
            148,
            99,
            170,
            109,
            129,
            150,
            207,
            160,
            67,
            167,
            175,
            111,
            166,
            194,
            13,
            74,
            121,
            41,
            5,
            31,
            114,
            208,
            98,
            113,
            212,
            171,
            25,
            164,
            119,
            169,
            132,
            47,
            190,
            216,
            131,
            6,
            146,
            153,
            202,
            62,
            82,
            180,
            127,
            7,
            72,
            19,
            145,
            101,
            134,
            104,
            40,
            100,
            182,
            214,
            130,
            137,
            211,
            141,
            34,
            55,
            71,
            140,
            124,
            85,
            42,
            162,
            26,
            105,
            24,
            39,
            173,
            172,
            14,
            68,
            2,
            135,
            8,
            161,
            69,
            33,
            206,
            4,
            92,
            18,
            195,
            179,
            123,
            215,
            186,
            174,
            116,
            32,
            152,
            184,
            142,
            43,
            3,
            181,
            204,
            64,
            95,
            156,
            187,
            16,
            188,
            50,
            63,
            191,
            35,
            210,
            75,
            197,
            158,
            185,
            53,
            151,
            29,
            9,
            66,
            147,
            103,
            22,
            133,
            84,
            10,
            21,
            192,
            87,
            106,
            12,
            77,
            196,
            15,
            201,
            38,
            110,
            219,
            143,
            28,
            217,
            144,
            44,
            115,
            213,
            37,
            20,
            11,
            218,
            125,
            203,
            108,
            155,
            51,
            46,
            49,
            122,
            107,
            178,
            118,
            30,
            126,
            205,
            36,
            60
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "22",
        "1 -0.57",
        "14 0.57",
        "15 0.34",
        "16 0.63",
        "17 0.09",
        "18 -0.15",
        "19 -0.15",
        "2 -0.43",
        "20 -0.15",
        "21 -0.15",
        "22 0.09",
        "23 0.42",
        "3 -0.57",
        "39 0.37",
        "4 -0.57",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.06",
        "5 -0.73",
        "6 0.3"
      }
    },
    {
      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 { 86, 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 {
        "5",
        "1 1 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 donor",
        "6 17 18 19 20 21 22 rings"
      }
    }
  },
  count {
    heavy-atom 23,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}