PC-Compound ::= {
  id {
    id cid 4840827
  },
  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
    },
    element {
      cl,
      cl,
      s,
      o,
      o,
      o,
      o,
      o,
      n,
      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,
      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,
      3,
      3,
      3,
      6,
      7,
      8,
      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,
      18,
      21,
      21,
      23,
      23,
      23,
      24,
      24,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      32,
      32,
      34,
      35,
      35,
      35
    },
    aid2 {
      25,
      33,
      4,
      5,
      9,
      24,
      19,
      20,
      22,
      13,
      14,
      15,
      16,
      19,
      18,
      20,
      22,
      17,
      22,
      46,
      15,
      36,
      37,
      16,
      38,
      39,
      40,
      41,
      42,
      43,
      20,
      21,
      23,
      19,
      44,
      45,
      25,
      26,
      47,
      48,
      49,
      27,
      28,
      29,
      30,
      50,
      31,
      51,
      32,
      52,
      33,
      53,
      33,
      54,
      34,
      55,
      34,
      56,
      35,
      57,
      58,
      59
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 17,
      above 12,
      top 20,
      bottom 21,
      below 23,
      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
      },
      conformers {
        {
          x {
            { -70874, 10, -4 },
            { -57375, 10, -4 },
            { 56583, 10, -4 },
            { 61878, 10, -4 },
            { 63777, 10, -4 },
            { -8477, 10, -4 },
            { -18644, 10, -4 },
            { -2999, 10, -3 },
            { 40556, 10, -4 },
            { 12447, 10, -4 },
            { -20559, 10, -4 },
            { -42594, 10, -4 },
            { 34154, 10, -4 },
            { 31356, 10, -4 },
            { 21386, 10, -4 },
            { 18625, 10, -4 },
            { -40541, 10, -4 },
            { -66, 10, -2 },
            { -1045, 10, -4 },
            { -25254, 10, -4 },
            { -45101, 10, -4 },
            { -30815, 10, -4 },
            { -46571, 10, -4 },
            { 53455, 10, -4 },
            { -58605, 10, -4 },
            { -35414, 10, -4 },
            { 5317, 10, -3 },
            { 51339, 10, -4 },
            { -624, 10, -2 },
            { -39209, 10, -4 },
            { 507, 10, -2 },
            { 4887, 10, -3 },
            { -52702, 10, -4 },
            { 48551, 10, -4 },
            { 45924, 10, -4 },
            { 31682, 10, -4 },
            { 40909, 10, -4 },
            { 28654, 10, -4 },
            { 36122, 10, -4 },
            { 16563, 10, -4 },
            { 23741, 10, -4 },
            { 2089, 10, -3 },
            { 11656, 10, -4 },
            { -1448, 10, -4 },
            { -5844, 10, -4 },
            { -51687, 10, -4 },
            { -47347, 10, -4 },
            { -40244, 10, -4 },
            { -564, 10, -2 },
            { -24738, 10, -4 },
            { 54793, 10, -4 },
            { 51533, 10, -4 },
            { -72919, 10, -4 },
            { -31547, 10, -4 },
            { 50488, 10, -4 },
            { 47225, 10, -4 },
            { 55349, 10, -4 },
            { 40838, 10, -4 },
            { 39449, 10, -4 }
          },
          y {
            { -2077, 10, -4 },
            { 40532, 10, -4 },
            { -901, 10, -3 },
            { -6548, 10, -4 },
            { -17207, 10, -4 },
            { -10511, 10, -4 },
            { 3224, 10, -4 },
            { -36725, 10, -4 },
            { -14905, 10, -4 },
            { -19111, 10, -4 },
            { -17951, 10, -4 },
            { -1838, 10, -3 },
            { -19129, 10, -4 },
            { -6505, 10, -4 },
            { -26921, 10, -4 },
            { -14356, 10, -4 },
            { -559, 10, -3 },
            { -2184, 10, -3 },
            { -16626, 10, -4 },
            { -5899, 10, -4 },
            { 5951, 10, -4 },
            { -25671, 10, -4 },
            { -6222, 10, -4 },
            { 6629, 10, -4 },
            { 8194, 10, -4 },
            { 14451, 10, -4 },
            { 7545, 10, -4 },
            { 17731, 10, -4 },
            { 18876, 10, -4 },
            { 25133, 10, -4 },
            { 19906, 10, -4 },
            { 30091, 10, -4 },
            { 27347, 10, -4 },
            { 31178, 10, -4 },
            { 44396, 10, -4 },
            { -10339, 10, -4 },
            { -25579, 10, -4 },
            { 2615, 10, -4 },
            { -3804, 10, -4 },
            { -29771, 10, -4 },
            { -36165, 10, -4 },
            { -23208, 10, -4 },
            { -8138, 10, -4 },
            { -17145, 10, -4 },
            { -32743, 10, -4 },
            { -21769, 10, -4 },
            { 3782, 10, -4 },
            { -12159, 10, -4 },
            { -10971, 10, -4 },
            { 1321, 10, -3 },
            { -1109, 10, -4 },
            { 17108, 10, -4 },
            { 20617, 10, -4 },
            { 31602, 10, -4 },
            { 20628, 10, -4 },
            { 38804, 10, -4 },
            { 49709, 10, -4 },
            { 43195, 10, -4 },
            { 50604, 10, -4 }
          },
          z {
            { 6147, 10, -4 },
            { -23842, 10, -4 },
            { -7339, 10, -4 },
            { -20579, 10, -4 },
            { 2172, 10, -4 },
            { -1281, 10, -3 },
            { 17612, 10, -4 },
            { -2274, 10, -4 },
            { -8743, 10, -4 },
            { -7556, 10, -4 },
            { 8004, 10, -4 },
            { 4669, 10, -4 },
            { 4082, 10, -4 },
            { -16993, 10, -4 },
            { 1074, 10, -4 },
            { -19943, 10, -4 },
            { 11274, 10, -4 },
            { 7917, 10, -4 },
            { -5095, 10, -4 },
            { 12798, 10, -4 },
            { 2457, 10, -4 },
            { 292, 10, -3 },
            { 25366, 10, -4 },
            { 224, 10, -4 },
            { -326, 10, -4 },
            { -2928, 10, -4 },
            { 14045, 10, -4 },
            { -7786, 10, -4 },
            { -8451, 10, -4 },
            { -11053, 10, -4 },
            { 2002, 10, -3 },
            { -1812, 10, -4 },
            { -13817, 10, -4 },
            { 12091, 10, -4 },
            { 18477, 10, -4 },
            { 10123, 10, -4 },
            { 9782, 10, -4 },
            { -11575, 10, -4 },
            { -26466, 10, -4 },
            { 10441, 10, -4 },
            { -4339, 10, -4 },
            { -26009, 10, -4 },
            { -25648, 10, -4 },
            { 16342, 10, -4 },
            { 824, 10, -3 },
            { 1678, 10, -4 },
            { 29777, 10, -4 },
            { 32096, 10, -4 },
            { 25786, 10, -4 },
            { -1701, 10, -4 },
            { 20396, 10, -4 },
            { -18623, 10, -4 },
            { -10614, 10, -4 },
            { -15254, 10, -4 },
            { 30862, 10, -4 },
            { -8095, 10, -4 },
            { 20129, 10, -4 },
            { 28102, 10, -4 },
            { 1219, 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 "0049DD7B00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 831269, 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 { 50767, 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 {
                "10763959 59 18411423886961522782",
                "10864689 126 18192148200950027636",
                "10904742 38 18335972078911882925",
                "11399510 152 17604164635760209795",
                "11479125 193 17987500662917351488",
                "11621639 148 18263365958163881899",
                "11991303 11 17561079241570366839",
                "12422481 6 18259702324220127524",
                "12539747 72 17677050132448296465",
                "12633257 1 14490771056234726411",
                "12664476 115 18412271644438038668",
                "13561361 72 18259979371286451236",
                "13878862 14 18272359872462641564",
                "14068700 686 18267868470047253374",
                "14223995 32 18042962069431378413",
                "14556957 393 16917068815841177761",
                "14739800 52 18114171983148629483",
                "15183329 4 15430042062664693579",
                "15320295 198 18411139134408528092",
                "15328684 2 16298386846847882709",
                "16067690 210 17385719227109592416",
                "18470217 77 18043258044692200299",
                "20691028 202 18129954386165650689",
                "21033648 29 18260828211447581662",
                "21133410 127 18120087549434390580",
                "21315764 268 18341617048691208602",
                "21859007 373 18260546676067003317",
                "23559900 14 17845389777412798766",
                "23569914 2 17910913046497281760",
                "2838139 119 18336822009747118423",
                "3459 39 17749380421847759293",
                "3552219 110 17916312809232924067",
                "373842 8 18409168813650333852",
                "376196 1 18410013208552773850",
                "4371632 12 16556755706658958249",
                "437795 171 18052244395944460992",
                "437795 96 18409724080060093957",
                "44249763 50 18342167908048012535",
                "44317340 157 18060142063158587390",
                "508706 21 18335138738938335549",
                "58902169 19 16343428306251169948",
                "6086070 43 18343022147669694542",
                "6371009 1 17845936239128201826",
                "6697151 62 17487908804943321782",
                "9981440 41 17605007918682643139"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 6786, 10, -1 },
                { 1988, 10, -2 },
                { 474, 10, -2 },
                { 206, 10, -2 },
                { 54, 10, -2 },
                { 352, 10, -2 },
                { 11, 10, -2 },
                { 1257, 10, -2 },
                { -45, 10, -2 },
                { 42, 10, -2 },
                { -28, 10, -2 },
                { 17, 10, -2 },
                { 105, 10, -2 },
                { 63, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 1432163, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3849, 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,
            122,
            209,
            102,
            268,
            318,
            63,
            154,
            105,
            248,
            107,
            207,
            199,
            315,
            169,
            304,
            280,
            335,
            110,
            198,
            254,
            166,
            217,
            262,
            218,
            238,
            208,
            191,
            338,
            41,
            189,
            173,
            44,
            10,
            306,
            221,
            73,
            355,
            101,
            42,
            219,
            310,
            244,
            258,
            302,
            126,
            150,
            353,
            165,
            352,
            342,
            12,
            206,
            294,
            178,
            151,
            324,
            339,
            269,
            6,
            192,
            233,
            114,
            186,
            260,
            172,
            235,
            82,
            292,
            5,
            350,
            343,
            97,
            115,
            298,
            303,
            259,
            274,
            139,
            174,
            52,
            190,
            305,
            201,
            119,
            279,
            327,
            349,
            231,
            31,
            319,
            223,
            45,
            328,
            297,
            27,
            108,
            322,
            32,
            22,
            336,
            341,
            157,
            256,
            40,
            132,
            180,
            325,
            18,
            237,
            205,
            26,
            220,
            176,
            21,
            287,
            164,
            51,
            13,
            285,
            163,
            313,
            74,
            167,
            158,
            255,
            250,
            147,
            356,
            308,
            50,
            332,
            145,
            307,
            79,
            121,
            133,
            162,
            56,
            87,
            30,
            175,
            168,
            323,
            321,
            286,
            38,
            84,
            228,
            230,
            188,
            295,
            136,
            242,
            214,
            29,
            203,
            249,
            344,
            23,
            284,
            100,
            301,
            317,
            316,
            267,
            346,
            99,
            239,
            124,
            290,
            120,
            148,
            337,
            134,
            65,
            155,
            94,
            213,
            49,
            15,
            229,
            183,
            88,
            195,
            16,
            283,
            159,
            240,
            146,
            83,
            252,
            202,
            184,
            282,
            130,
            204,
            222,
            78,
            216,
            253,
            33,
            245,
            187,
            345,
            351,
            20,
            234,
            71,
            354,
            263,
            116,
            348,
            7,
            85,
            277,
            265,
            62,
            210,
            312,
            291,
            129,
            236,
            152,
            80,
            53,
            153,
            156,
            196,
            309,
            46,
            76,
            125,
            70,
            193,
            293,
            340,
            243,
            144,
            61,
            93,
            232,
            131,
            331,
            118,
            77,
            36,
            54,
            138,
            314,
            127,
            320,
            64,
            224,
            104,
            266,
            300,
            215,
            91,
            247,
            35,
            211,
            271,
            272,
            197,
            47,
            347,
            17,
            135,
            60,
            181,
            123,
            149,
            81,
            39,
            19,
            212,
            225,
            143,
            275,
            68,
            329,
            11,
            106,
            200,
            111,
            326,
            140,
            171,
            251,
            113,
            241,
            95,
            273,
            75,
            128,
            264,
            142,
            257,
            270,
            109,
            226,
            66,
            281,
            179,
            334,
            34,
            276,
            246,
            57,
            58,
            67,
            103,
            333,
            261,
            69,
            4,
            8,
            177,
            296,
            161,
            112,
            2,
            299,
            24,
            117,
            98,
            55,
            48,
            25,
            72,
            37,
            170,
            182,
            288,
            330,
            96,
            311,
            3,
            141,
            9,
            137,
            92,
            86,
            90,
            185,
            289,
            89,
            160,
            43,
            194,
            227,
            14,
            278,
            28,
            59
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "42",
        "1 -0.18",
        "10 -0.66",
        "11 -0.42",
        "12 -0.73",
        "13 0.36",
        "14 0.36",
        "15 0.3",
        "16 0.3",
        "17 0.5",
        "18 0.36",
        "19 0.57",
        "2 -0.18",
        "20 0.57",
        "21 -0.14",
        "22 0.69",
        "24 -0.01",
        "25 0.18",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 1.45",
        "30 -0.15",
        "31 -0.15",
        "32 -0.15",
        "33 0.18",
        "34 -0.14",
        "35 0.14",
        "4 -0.65",
        "46 0.37",
        "5 -0.65",
        "50 0.15",
        "51 0.15",
        "52 0.15",
        "53 0.15",
        "54 0.15",
        "55 0.15",
        "56 0.15",
        "6 -0.57",
        "7 -0.57",
        "8 -0.57",
        "9 -0.85"
      }
    },
    {
      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 { 78, 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 12 donor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 acceptor",
        "5 11 12 17 20 22 rings",
        "6 21 25 26 29 30 33 rings",
        "6 24 27 28 31 32 34 rings",
        "6 9 10 13 14 15 16 rings"
      }
    }
  },
  count {
    heavy-atom 35,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}