PC-Compound ::= {
  id {
    id cid 258201
  },
  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
    },
    element {
      cl,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11
    },
    aid2 {
      11,
      5,
      8,
      9,
      28,
      5,
      6,
      7,
      12,
      13,
      14,
      10,
      15,
      16,
      17,
      18,
      19,
      9,
      20,
      21,
      11,
      22,
      23,
      24,
      25,
      26,
      27
    },
    order {
      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
    }
  },
  stereo {
    tetrahedral {
      center 4,
      above 5,
      top 6,
      bottom 7,
      below 12,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 3,
      top 8,
      bottom 11,
      below 22,
      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
      },
      conformers {
        {
          x {
            { -25937, 10, -4 },
            { 1168, 10, -4 },
            { -35035, 10, -4 },
            { 25412, 10, -4 },
            { 12169, 10, -4 },
            { 26452, 10, -4 },
            { 27394, 10, -4 },
            { -11216, 10, -4 },
            { -22544, 10, -4 },
            { 25347, 10, -4 },
            { -23211, 10, -4 },
            { 33548, 10, -4 },
            { 12289, 10, -4 },
            { 10973, 10, -4 },
            { 18729, 10, -4 },
            { 36124, 10, -4 },
            { 19801, 10, -4 },
            { 3722, 10, -3 },
            { 26863, 10, -4 },
            { -11588, 10, -4 },
            { -12245, 10, -4 },
            { -21216, 10, -4 },
            { 32526, 10, -4 },
            { 15289, 10, -4 },
            { 27439, 10, -4 },
            { -31561, 10, -4 },
            { -13996, 10, -4 },
            { -41985, 10, -4 }
          },
          y {
            { 20398, 10, -4 },
            { -6249, 10, -4 },
            { -9054, 10, -4 },
            { -4705, 10, -4 },
            { -6836, 10, -4 },
            { 9119, 10, -4 },
            { -15631, 10, -4 },
            { -7719, 10, -4 },
            { -674, 10, -3 },
            { 20733, 10, -4 },
            { 6685, 10, -4 },
            { -5588, 10, -4 },
            { -16691, 10, -4 },
            { 661, 10, -4 },
            { 10201, 10, -4 },
            { 9861, 10, -4 },
            { -1508, 10, -3 },
            { -14675, 10, -4 },
            { -25578, 10, -4 },
            { -17525, 10, -4 },
            { -164, 10, -4 },
            { -14615, 10, -4 },
            { 1969, 10, -3 },
            { 21484, 10, -4 },
            { 30165, 10, -4 },
            { 6773, 10, -4 },
            { 8688, 10, -4 },
            { -8843, 10, -4 }
          },
          z {
            { -71, 10, -3 },
            { -249, 10, -4 },
            { -3412, 10, -4 },
            { -1764, 10, -4 },
            { -9219, 10, -4 },
            { 4963, 10, -4 },
            { 8804, 10, -4 },
            { -7066, 10, -4 },
            { 3109, 10, -4 },
            { -481, 10, -3 },
            { 10354, 10, -4 },
            { -908, 10, -3 },
            { -14045, 10, -4 },
            { -17119, 10, -4 },
            { 12675, 10, -4 },
            { 10092, 10, -4 },
            { 16677, 10, -4 },
            { 1355, 10, -3 },
            { 4254, 10, -4 },
            { -11977, 10, -4 },
            { -14941, 10, -4 },
            { 10626, 10, -4 },
            { -13004, 10, -4 },
            { -9046, 10, -4 },
            { 341, 10, -4 },
            { 1743, 10, -3 },
            { 15903, 10, -4 },
            { 3386, 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 "0003F09900000016"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 138417, 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 { 25371, 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 {
                "12162725 195 18412825780728210923",
                "12696612 119 18408889529338455140",
                "12932764 1 18335434430051177967",
                "13618510 140 18341618100673619364",
                "15775835 57 18272380809716189224",
                "17041 49 18263360279220220850",
                "17041 50 18199481960834472404",
                "170605 34 18269279130796026420",
                "17802600 8 18272364308509762776",
                "17834069 15 18190178992630235852",
                "19973954 147 18412549786071981533",
                "201361 129 18260272949628064444",
                "20279233 1 14851605487808109146",
                "20671657 1 18336270149683838436",
                "21028194 46 17989208152739714974",
                "21524375 3 18054231200786285748",
                "22959321 28 18267316510697896713",
                "230 275 18340486763643621896",
                "3248919 1 17632297822209600327"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 21651, 10, -2 },
                { 599, 10, -2 },
                { 204, 10, -2 },
                { 97, 10, -2 },
                { 129, 10, -2 },
                { 113, 10, -2 },
                { -6, 10, -2 },
                { 62, 10, -2 },
                { -68, 10, -2 },
                { -37, 10, -2 },
                { 6, 10, -2 },
                { -8, 10, -2 },
                { -9, 10, -2 },
                { -56, 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 { 383771, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1422, 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 {
            22,
            312,
            83,
            336,
            352,
            305,
            60,
            324,
            286,
            84,
            73,
            256,
            319,
            157,
            368,
            261,
            330,
            345,
            1,
            17,
            259,
            74,
            343,
            89,
            348,
            316,
            370,
            28,
            192,
            226,
            292,
            199,
            63,
            304,
            178,
            350,
            338,
            53,
            299,
            317,
            64,
            377,
            104,
            384,
            8,
            272,
            375,
            131,
            172,
            173,
            335,
            36,
            372,
            318,
            18,
            376,
            82,
            373,
            309,
            75,
            360,
            242,
            314,
            244,
            49,
            289,
            135,
            175,
            174,
            322,
            69,
            380,
            323,
            102,
            279,
            291,
            47,
            138,
            43,
            193,
            328,
            195,
            65,
            161,
            263,
            275,
            85,
            371,
            48,
            361,
            366,
            236,
            105,
            268,
            251,
            369,
            169,
            205,
            181,
            378,
            187,
            357,
            4,
            79,
            342,
            106,
            280,
            77,
            58,
            255,
            327,
            11,
            76,
            180,
            253,
            170,
            379,
            347,
            346,
            30,
            3,
            203,
            247,
            208,
            306,
            266,
            140,
            143,
            144,
            332,
            269,
            355,
            21,
            362,
            112,
            171,
            270,
            46,
            297,
            51,
            155,
            156,
            230,
            367,
            108,
            308,
            101,
            245,
            354,
            277,
            310,
            118,
            258,
            225,
            38,
            356,
            204,
            16,
            252,
            113,
            250,
            262,
            152,
            298,
            72,
            382,
            337,
            163,
            26,
            94,
            166,
            260,
            218,
            359,
            2,
            12,
            326,
            265,
            23,
            344,
            383,
            201,
            35,
            159,
            227,
            274,
            114,
            237,
            210,
            293,
            374,
            148,
            107,
            93,
            198,
            130,
            341,
            177,
            91,
            333,
            56,
            162,
            287,
            86,
            214,
            234,
            220,
            273,
            133,
            41,
            246,
            119,
            151,
            71,
            381,
            139,
            243,
            248,
            37,
            329,
            211,
            45,
            271,
            24,
            209,
            116,
            120,
            358,
            88,
            239,
            167,
            365,
            142,
            33,
            313,
            194,
            42,
            6,
            202,
            231,
            240,
            97,
            57,
            117,
            302,
            137,
            134,
            325,
            223,
            98,
            340,
            191,
            126,
            50,
            300,
            363,
            132,
            109,
            219,
            19,
            301,
            276,
            229,
            31,
            311,
            267,
            334,
            103,
            197,
            233,
            212,
            364,
            127,
            34,
            122,
            123,
            196,
            87,
            189,
            183,
            96,
            200,
            307,
            39,
            149,
            213,
            190,
            283,
            52,
            67,
            145,
            154,
            351,
            13,
            295,
            61,
            224,
            331,
            92,
            15,
            110,
            100,
            257,
            254,
            7,
            353,
            90,
            206,
            288,
            216,
            182,
            70,
            158,
            9,
            264,
            281,
            176,
            238,
            164,
            125,
            40,
            217,
            284,
            115,
            128,
            282,
            80,
            20,
            146,
            241,
            68,
            186,
            285,
            32,
            165,
            62,
            185,
            339,
            179,
            10,
            81,
            124,
            25,
            349,
            14,
            232,
            235,
            221,
            278,
            29,
            27,
            215,
            129,
            66,
            121,
            168,
            55,
            249,
            141,
            44,
            207,
            150,
            136,
            78,
            228,
            303,
            188,
            99,
            59,
            320,
            321,
            160,
            5,
            290,
            95,
            184,
            296,
            294,
            111,
            153,
            315,
            54,
            222,
            147
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "8",
        "1 -0.29",
        "11 0.29",
        "2 -0.56",
        "28 0.4",
        "3 -0.68",
        "5 0.28",
        "8 0.28",
        "9 0.28"
      }
    },
    {
      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 {
        "5",
        "1 10 hydrophobe",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 3 donor",
        "1 7 hydrophobe"
      }
    }
  },
  count {
    heavy-atom 11,
    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}