PC-Compound ::= {
  id {
    id cid 4844594
  },
  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
    },
    element {
      o,
      o,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 2,
        value -1
      },
      {
        aid 9,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      5,
      6,
      7,
      8,
      8,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      23,
      23,
      23,
      24,
      24,
      24,
      26,
      28,
      28,
      29,
      29,
      30
    },
    aid2 {
      22,
      23,
      9,
      9,
      22,
      26,
      30,
      25,
      27,
      14,
      15,
      16,
      17,
      24,
      27,
      46,
      25,
      27,
      47,
      13,
      14,
      31,
      32,
      15,
      33,
      34,
      35,
      36,
      37,
      38,
      17,
      18,
      19,
      20,
      39,
      21,
      40,
      21,
      41,
      22,
      25,
      42,
      43,
      26,
      44,
      45,
      28,
      29,
      48,
      30,
      49,
      50
    },
    order {
      single,
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      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,
        47,
        48,
        49,
        50
      },
      conformers {
        {
          x {
            { 941, 10, -4 },
            { -56465, 10, -4 },
            { -6876, 10, -3 },
            { -7602, 10, -4 },
            { 82087, 10, -4 },
            { 20771, 10, -4 },
            { 48427, 10, -4 },
            { -5881, 10, -3 },
            { -57641, 10, -4 },
            { 59747, 10, -4 },
            { 36933, 10, -4 },
            { -77671, 10, -4 },
            { -79067, 10, -4 },
            { -67285, 10, -4 },
            { -64758, 10, -4 },
            { -46703, 10, -4 },
            { -45944, 10, -4 },
            { -35086, 10, -4 },
            { -33569, 10, -4 },
            { -22712, 10, -4 },
            { -22223, 10, -4 },
            { -9045, 10, -4 },
            { 13991, 10, -4 },
            { 72907, 10, -4 },
            { 23984, 10, -4 },
            { 80185, 10, -4 },
            { 48381, 10, -4 },
            { 85294, 10, -4 },
            { 90952, 10, -4 },
            { 8874, 10, -3 },
            { -87115, 10, -4 },
            { -73836, 10, -4 },
            { -83314, 10, -4 },
            { -85518, 10, -4 },
            { -61598, 10, -4 },
            { -7209, 10, -3 },
            { -64587, 10, -4 },
            { -59369, 10, -4 },
            { -35545, 10, -4 },
            { -32679, 10, -4 },
            { -13831, 10, -4 },
            { 16819, 10, -4 },
            { 14396, 10, -4 },
            { 78513, 10, -4 },
            { 72063, 10, -4 },
            { 58806, 10, -4 },
            { 38267, 10, -4 },
            { 85084, 10, -4 },
            { 96006, 10, -4 },
            { 91142, 10, -4 }
          },
          y {
            { 6166, 10, -4 },
            { 28998, 10, -4 },
            { 10812, 10, -4 },
            { 2549, 10, -3 },
            { 4891, 10, -4 },
            { -9564, 10, -4 },
            { -1138, 10, -3 },
            { -11775, 10, -4 },
            { 16551, 10, -4 },
            { 798, 10, -3 },
            { 6799, 10, -4 },
            { -2445, 10, -3 },
            { -20205, 10, -4 },
            { -14694, 10, -4 },
            { -16635, 10, -4 },
            { -523, 10, -3 },
            { 8659, 10, -4 },
            { -12734, 10, -4 },
            { 15046, 10, -4 },
            { -6348, 10, -4 },
            { 7403, 10, -4 },
            { 1419, 10, -3 },
            { 11547, 10, -4 },
            { 3451, 10, -4 },
            { 1607, 10, -4 },
            { -3001, 10, -4 },
            { 44, 10, -4 },
            { -15426, 10, -4 },
            { -15389, 10, -4 },
            { -2805, 10, -4 },
            { -24035, 10, -4 },
            { -34711, 10, -4 },
            { -28044, 10, -4 },
            { -11369, 10, -4 },
            { -19312, 10, -4 },
            { -5651, 10, -4 },
            { -9171, 10, -4 },
            { -25548, 10, -4 },
            { -23564, 10, -4 },
            { 25847, 10, -4 },
            { -12399, 10, -4 },
            { 13911, 10, -4 },
            { 20632, 10, -4 },
            { 12207, 10, -4 },
            { -3551, 10, -4 },
            { 17222, 10, -4 },
            { 16229, 10, -4 },
            { -23599, 10, -4 },
            { -23517, 10, -4 },
            { 1994, 10, -4 }
          },
          z {
            { 469, 10, -4 },
            { 1901, 10, -4 },
            { 1745, 10, -4 },
            { -8672, 10, -4 },
            { -9637, 10, -4 },
            { 9673, 10, -4 },
            { 14674, 10, -4 },
            { -1107, 10, -4 },
            { 1035, 10, -4 },
            { 8685, 10, -4 },
            { 5648, 10, -4 },
            { -7157, 10, -4 },
            { 7358, 10, -4 },
            { -12643, 10, -4 },
            { 1132, 10, -3 },
            { -1853, 10, -4 },
            { -821, 10, -4 },
            { -3677, 10, -4 },
            { -1615, 10, -4 },
            { -4472, 10, -4 },
            { -3424, 10, -4 },
            { -4273, 10, -4 },
            { 19, 10, -3 },
            { 12522, 10, -4 },
            { 5716, 10, -4 },
            { 1084, 10, -4 },
            { 10112, 10, -4 },
            { -58, 10, -3 },
            { -13553, 10, -4 },
            { -18647, 10, -4 },
            { -12653, 10, -4 },
            { -7694, 10, -4 },
            { 13691, 10, -4 },
            { 8072, 10, -4 },
            { -20787, 10, -4 },
            { -16506, 10, -4 },
            { 19329, 10, -4 },
            { 14735, 10, -4 },
            { -4526, 10, -4 },
            { -805, 10, -4 },
            { -6027, 10, -4 },
            { -10135, 10, -4 },
            { 6314, 10, -4 },
            { 15959, 10, -4 },
            { 20904, 10, -4 },
            { 4587, 10, -4 },
            { 2092, 10, -4 },
            { 6483, 10, -4 },
            { -18565, 10, -4 },
            { -28021, 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 "0049EC3200000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 901195, 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 { 66108, 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 {
                "10299344 5 18259984860364632424",
                "10429389 143 12540694829929341582",
                "10533779 47 16343436058904951694",
                "11315181 36 13767923512548329543",
                "11524674 6 16917342650065397886",
                "12082328 90 18411417306391175804",
                "12089408 11 18040997324605642480",
                "12539745 222 18060424621389859809",
                "13673619 4 18343862230029038240",
                "14150023 24 12895079500361551805",
                "14251764 18 18040995146392643906",
                "14344974 204 17559384971187276679",
                "14344974 52 11386368162869402979",
                "14429380 56 15574719114979881566",
                "14444916 359 17846502534571795686",
                "1454969 45 17603585219060033562",
                "15301273 46 17917990560459266756",
                "15352257 5 17988924458077588438",
                "15461852 350 17676203576496480087",
                "15510794 2 17847063272732259189",
                "1577012 14 18040710329641057872",
                "15979999 66 16298383595536074364",
                "16991971 28 18260551147397080956",
                "1754911 235 15430036561423932982",
                "17899979 19 15936407848964613799",
                "1818759 1 18334861640438802315",
                "20105231 36 18060703884369170654",
                "2026 5 17987802896388921702",
                "21150785 3 16515402976334652394",
                "21267235 1 18335983151052189369",
                "21792934 111 11242241980051387036",
                "23389318 12 17167863084598789750",
                "23576562 1 14852180592498255910",
                "246663 6 18343585157446280322",
                "328311 84 17775284963585886608",
                "3383291 50 18261670480478952195",
                "4461854 278 18342746260076813711",
                "5028188 123 18409736141045348444",
                "5470011 282 16443060608701131026",
                "5937810 71 13334999588073026655",
                "636775 8 18041003985699583443",
                "9831232 110 18202286867174918302"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 55638, 10, -2 },
                { 3328, 10, -2 },
                { 23, 10, -1 },
                { 122, 10, -2 },
                { 4737, 10, -2 },
                { 42, 10, -2 },
                { -9, 10, -2 },
                { -1724, 10, -2 },
                { -475, 10, -2 },
                { -469, 10, -2 },
                { -26, 10, -2 },
                { 192, 10, -2 },
                { -35, 10, -2 },
                { 81, 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 { 1189238, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3086, 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 {
            2,
            151,
            17,
            153,
            107,
            317,
            110,
            270,
            133,
            231,
            207,
            323,
            250,
            271,
            198,
            47,
            35,
            338,
            321,
            144,
            330,
            66,
            269,
            218,
            341,
            186,
            284,
            15,
            259,
            46,
            123,
            331,
            58,
            179,
            208,
            217,
            306,
            33,
            171,
            90,
            327,
            65,
            80,
            165,
            299,
            340,
            145,
            128,
            182,
            67,
            111,
            287,
            183,
            9,
            157,
            235,
            288,
            13,
            200,
            209,
            261,
            51,
            248,
            41,
            12,
            282,
            314,
            116,
            264,
            256,
            87,
            23,
            83,
            335,
            227,
            99,
            240,
            239,
            195,
            18,
            10,
            184,
            201,
            29,
            130,
            113,
            140,
            342,
            126,
            236,
            334,
            339,
            192,
            190,
            224,
            315,
            137,
            6,
            149,
            252,
            124,
            95,
            243,
            92,
            297,
            71,
            28,
            221,
            316,
            158,
            125,
            237,
            105,
            262,
            181,
            246,
            85,
            196,
            223,
            117,
            54,
            76,
            258,
            322,
            169,
            279,
            135,
            346,
            150,
            310,
            79,
            296,
            305,
            159,
            146,
            42,
            53,
            234,
            311,
            62,
            19,
            34,
            328,
            131,
            263,
            257,
            254,
            291,
            49,
            213,
            37,
            233,
            57,
            134,
            167,
            301,
            206,
            238,
            26,
            59,
            244,
            100,
            332,
            86,
            7,
            56,
            170,
            333,
            1,
            141,
            142,
            242,
            202,
            298,
            216,
            22,
            127,
            290,
            32,
            81,
            281,
            191,
            329,
            89,
            36,
            214,
            295,
            212,
            148,
            112,
            60,
            303,
            274,
            78,
            325,
            25,
            139,
            210,
            82,
            16,
            255,
            74,
            193,
            251,
            48,
            163,
            84,
            226,
            94,
            143,
            69,
            63,
            14,
            147,
            24,
            106,
            344,
            232,
            152,
            318,
            38,
            164,
            8,
            345,
            122,
            155,
            75,
            336,
            160,
            96,
            180,
            161,
            253,
            61,
            88,
            11,
            72,
            98,
            320,
            39,
            245,
            68,
            266,
            52,
            174,
            228,
            20,
            156,
            293,
            225,
            121,
            70,
            313,
            199,
            229,
            172,
            115,
            220,
            205,
            215,
            136,
            302,
            187,
            222,
            3,
            308,
            280,
            31,
            166,
            275,
            300,
            241,
            286,
            5,
            138,
            185,
            230,
            285,
            103,
            278,
            276,
            120,
            289,
            197,
            173,
            118,
            175,
            132,
            283,
            30,
            260,
            55,
            101,
            129,
            204,
            4,
            304,
            267,
            108,
            102,
            176,
            309,
            177,
            188,
            324,
            93,
            268,
            43,
            154,
            97,
            249,
            189,
            119,
            294,
            319,
            247,
            292,
            104,
            265,
            64,
            194,
            77,
            44,
            50,
            219,
            114,
            312,
            273,
            337,
            27,
            307,
            343,
            21,
            45,
            40,
            162,
            326,
            73,
            203,
            272,
            211,
            168,
            178,
            109,
            91,
            277
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "36",
        "1 -0.43",
        "10 -0.73",
        "11 -0.49",
        "14 0.37",
        "15 0.37",
        "16 0.1",
        "17 0.13",
        "18 -0.15",
        "19 -0.15",
        "2 -0.52",
        "20 -0.15",
        "21 0.09",
        "22 0.63",
        "23 0.34",
        "24 0.48",
        "25 0.57",
        "26 -0.04",
        "27 0.69",
        "28 -0.15",
        "29 -0.15",
        "3 -0.52",
        "30 -0.01",
        "39 0.15",
        "4 -0.57",
        "40 0.15",
        "41 0.15",
        "46 0.37",
        "47 0.37",
        "48 0.15",
        "49 0.15",
        "5 -0.28",
        "50 0.15",
        "6 -0.57",
        "7 -0.57",
        "8 -0.84",
        "9 0.91"
      }
    },
    {
      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 { 12, 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 {
        "13",
        "1 10 donor",
        "1 11 donor",
        "1 2 acceptor",
        "1 2 anion",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 cation",
        "5 5 26 28 29 30 rings",
        "5 8 12 13 14 15 rings",
        "6 16 17 18 19 20 21 rings"
      }
    }
  },
  count {
    heavy-atom 30,
    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 5
  }
}