PC-Compound ::= {
  id {
    id cid 3690
  },
  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
    },
    element {
      cl,
      cl,
      p,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      3,
      4,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14
    },
    aid2 {
      13,
      14,
      4,
      5,
      6,
      7,
      10,
      8,
      11,
      12,
      23,
      9,
      15,
      16,
      10,
      17,
      18,
      19,
      20,
      13,
      21,
      22,
      14,
      24,
      25,
      26,
      27,
      28,
      29
    },
    order {
      single,
      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
    }
  },
  stereo {
    tetrahedral {
      center 3,
      above 4,
      top 5,
      bottom 6,
      below 7,
      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
      },
      conformers {
        {
          x {
            { -22988, 10, -4 },
            { 49997, 10, -4 },
            { -1732, 10, -4 },
            { 199, 10, -4 },
            { -1477, 10, -4 },
            { -16131, 10, -4 },
            { 10488, 10, -4 },
            { -18694, 10, -4 },
            { -16414, 10, -4 },
            { -2289, 10, -4 },
            { -20409, 10, -4 },
            { 24132, 10, -4 },
            { -17984, 10, -4 },
            { 33303, 10, -4 },
            { -2907, 10, -3 },
            { -12158, 10, -4 },
            { -18342, 10, -4 },
            { -23635, 10, -4 },
            { 5217, 10, -4 },
            { -1132, 10, -4 },
            { -14861, 10, -4 },
            { -3108, 10, -3 },
            { 10246, 10, -4 },
            { 24508, 10, -4 },
            { 27434, 10, -4 },
            { -7401, 10, -4 },
            { -23543, 10, -4 },
            { 30228, 10, -4 },
            { 33441, 10, -4 }
          },
          y {
            { 37376, 10, -4 },
            { 8072, 10, -4 },
            { -3019, 10, -4 },
            { -18851, 10, -4 },
            { 5011, 10, -4 },
            { -2295, 10, -4 },
            { 763, 10, -4 },
            { -12792, 10, -4 },
            { -26678, 10, -4 },
            { -28385, 10, -4 },
            { 10693, 10, -4 },
            { 806, 10, -4 },
            { 21496, 10, -4 },
            { 7805, 10, -4 },
            { -1228, 10, -3 },
            { -1147, 10, -3 },
            { -34327, 10, -4 },
            { -28213, 10, -4 },
            { -27267, 10, -4 },
            { -38361, 10, -4 },
            { 13117, 10, -4 },
            { 10401, 10, -4 },
            { -3793, 10, -4 },
            { 6055, 10, -4 },
            { -95, 10, -2 },
            { 22903, 10, -4 },
            { 19661, 10, -4 },
            { 18182, 10, -4 },
            { 2647, 10, -4 }
          },
          z {
            { 2524, 10, -4 },
            { 2413, 10, -4 },
            { -6917, 10, -4 },
            { -10364, 10, -4 },
            { -19706, 10, -4 },
            { 1493, 10, -4 },
            { 3696, 10, -4 },
            { 11438, 10, -4 },
            { 5372, 10, -4 },
            { -97, 10, -4 },
            { 6662, 10, -4 },
            { -1329, 10, -4 },
            { -3765, 10, -4 },
            { 8581, 10, -4 },
            { 14949, 10, -4 },
            { 20143, 10, -4 },
            { 12977, 10, -4 },
            { -2747, 10, -4 },
            { 7793, 10, -4 },
            { -4441, 10, -4 },
            { 15813, 10, -4 },
            { 9182, 10, -4 },
            { 12812, 10, -4 },
            { -10942, 10, -4 },
            { -3047, 10, -4 },
            { -5962, 10, -4 },
            { -13006, 10, -4 },
            { 10224, 10, -4 },
            { 18235, 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 "00000E6A00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 7428, 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 { 5074, 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 {
                "11357001 24 18336263556423801010",
                "12173636 292 18411131442327218604",
                "13024252 1 13768468873782855847",
                "14817 1 13466205671201511215",
                "16945 1 18335712675175708171",
                "20600515 1 17983318185293728819",
                "20605781 55 18267022743519880441",
                "20671657 1 17547856257009975533",
                "21296965 12 18131631157997440285",
                "21524375 3 18126550233150825476",
                "21650355 55 18121499317377448978",
                "220403 375 18267302032505547211",
                "23402539 116 18271239542954418663",
                "2748010 2 17901690184423200229",
                "305870 269 18194117404657943792",
                "3250762 1 18195821660756172787",
                "7364860 26 17474106493233685825",
                "81228 2 18268155425332752507",
                "84936 182 17766273172210019905",
                "90316 7 18194410110905386659"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 274, 10, 0 },
                { 559, 10, -2 },
                { 376, 10, -2 },
                { 115, 10, -2 },
                { 1036, 10, -2 },
                { 78, 10, -2 },
                { -34, 10, -2 },
                { 401, 10, -2 },
                { 161, 10, -2 },
                { -42, 10, -1 },
                { 34, 10, -2 },
                { -13, 10, -2 },
                { -8, 10, -2 },
                { 47, 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 { 492329, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1779, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            210,
            165,
            117,
            345,
            271,
            61,
            291,
            329,
            220,
            97,
            72,
            348,
            309,
            135,
            76,
            331,
            239,
            58,
            84,
            285,
            69,
            104,
            346,
            24,
            293,
            328,
            171,
            339,
            70,
            18,
            139,
            63,
            25,
            111,
            56,
            349,
            355,
            107,
            272,
            109,
            129,
            34,
            353,
            238,
            330,
            52,
            277,
            103,
            318,
            278,
            78,
            35,
            323,
            125,
            221,
            214,
            71,
            194,
            262,
            163,
            174,
            98,
            19,
            100,
            316,
            359,
            73,
            186,
            38,
            211,
            247,
            141,
            14,
            338,
            286,
            22,
            108,
            218,
            265,
            157,
            325,
            268,
            320,
            47,
            347,
            181,
            59,
            263,
            142,
            164,
            99,
            350,
            112,
            358,
            113,
            65,
            297,
            87,
            223,
            228,
            10,
            248,
            184,
            336,
            122,
            310,
            68,
            282,
            298,
            27,
            341,
            307,
            137,
            227,
            279,
            289,
            118,
            54,
            175,
            77,
            233,
            136,
            270,
            66,
            276,
            255,
            81,
            236,
            167,
            193,
            92,
            205,
            2,
            200,
            127,
            21,
            313,
            128,
            311,
            39,
            161,
            37,
            303,
            259,
            225,
            244,
            110,
            234,
            91,
            237,
            95,
            287,
            51,
            292,
            121,
            327,
            252,
            153,
            124,
            258,
            147,
            31,
            274,
            102,
            7,
            357,
            342,
            46,
            251,
            314,
            242,
            50,
            304,
            101,
            126,
            281,
            216,
            105,
            340,
            106,
            356,
            196,
            235,
            302,
            333,
            11,
            354,
            176,
            177,
            131,
            199,
            241,
            42,
            224,
            120,
            134,
            12,
            215,
            232,
            317,
            197,
            90,
            133,
            151,
            119,
            13,
            192,
            319,
            240,
            82,
            172,
            85,
            269,
            178,
            295,
            249,
            324,
            168,
            116,
            146,
            229,
            183,
            261,
            195,
            267,
            306,
            351,
            179,
            166,
            326,
            115,
            213,
            132,
            17,
            94,
            308,
            188,
            152,
            305,
            156,
            114,
            149,
            280,
            123,
            36,
            343,
            344,
            60,
            204,
            62,
            55,
            158,
            45,
            352,
            6,
            20,
            335,
            315,
            33,
            360,
            288,
            334,
            275,
            67,
            140,
            145,
            201,
            160,
            159,
            5,
            40,
            312,
            4,
            332,
            191,
            189,
            185,
            3,
            254,
            266,
            79,
            273,
            93,
            182,
            169,
            74,
            246,
            41,
            130,
            89,
            198,
            250,
            337,
            150,
            64,
            212,
            243,
            8,
            144,
            203,
            296,
            299,
            284,
            162,
            260,
            88,
            206,
            300,
            283,
            245,
            9,
            96,
            290,
            231,
            44,
            253,
            155,
            257,
            43,
            49,
            322,
            15,
            154,
            170,
            143,
            53,
            138,
            16,
            180,
            83,
            173,
            187,
            30,
            256,
            222,
            75,
            202,
            26,
            86,
            190,
            301,
            32,
            208,
            209,
            294,
            48,
            57,
            207,
            23,
            29,
            28,
            264,
            226,
            321,
            148,
            80,
            219,
            217,
            230
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "14",
        "1 -0.29",
        "10 0.28",
        "11 0.27",
        "12 0.27",
        "13 0.29",
        "14 0.29",
        "2 -0.29",
        "23 0.36",
        "3 1.51",
        "4 -0.55",
        "5 -0.7",
        "6 -0.81",
        "7 -0.9",
        "8 0.27"
      }
    },
    {
      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 { 6, 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 {
        "1",
        "6 3 4 6 8 9 10 rings"
      }
    }
  },
  count {
    heavy-atom 14,
    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
  }
}