PC-Compound ::= {
  id {
    id cid 613254
  },
  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
    },
    element {
      s,
      f,
      f,
      f,
      o,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      15,
      15,
      15,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      20,
      20,
      21,
      22
    },
    aid2 {
      15,
      19,
      23,
      23,
      23,
      16,
      9,
      16,
      28,
      19,
      22,
      24,
      12,
      13,
      11,
      14,
      18,
      12,
      24,
      25,
      14,
      26,
      27,
      16,
      29,
      30,
      20,
      22,
      23,
      31,
      32,
      33,
      21,
      21,
      34,
      35,
      36
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      triple,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 10495, 10, -4 },
            { 73239, 10, -4 },
            { 74772, 10, -4 },
            { 67165, 10, -4 },
            { -14339, 10, -4 },
            { -19682, 10, -4 },
            { 32063, 10, -4 },
            { -66767, 10, -4 },
            { -33587, 10, -4 },
            { -6139, 10, -3 },
            { -54374, 10, -4 },
            { -40473, 10, -4 },
            { -40604, 10, -4 },
            { -54506, 10, -4 },
            { 3448, 10, -4 },
            { -11113, 10, -4 },
            { 5278, 10, -3 },
            { -76289, 10, -4 },
            { 27074, 10, -4 },
            { 47454, 10, -4 },
            { 34441, 10, -4 },
            { 44747, 10, -4 },
            { 66661, 10, -4 },
            { -61216, 10, -4 },
            { -34976, 10, -4 },
            { -35998, 10, -4 },
            { -5982, 10, -3 },
            { -15317, 10, -4 },
            { 8552, 10, -4 },
            { 4403, 10, -4 },
            { -80957, 10, -4 },
            { -80146, 10, -4 },
            { -79484, 10, -4 },
            { 53295, 10, -4 },
            { 30278, 10, -4 },
            { 48357, 10, -4 }
          },
          y {
            { -758, 10, -3 },
            { 1462, 10, -3 },
            { -4928, 10, -4 },
            { 11932, 10, -4 },
            { -25973, 10, -4 },
            { -3104, 10, -4 },
            { -8884, 10, -4 },
            { 32129, 10, -4 },
            { -2926, 10, -4 },
            { -2588, 10, -4 },
            { 9367, 10, -4 },
            { 9198, 10, -4 },
            { -14879, 10, -4 },
            { -14709, 10, -4 },
            { -10359, 10, -4 },
            { -14203, 10, -4 },
            { 2904, 10, -4 },
            { -2794, 10, -4 },
            { -3349, 10, -4 },
            { 8442, 10, -4 },
            { 5327, 10, -4 },
            { -5623, 10, -4 },
            { 6047, 10, -4 },
            { 21932, 10, -4 },
            { 18513, 10, -4 },
            { -24648, 10, -4 },
            { -24113, 10, -4 },
            { 6025, 10, -4 },
            { -18585, 10, -4 },
            { -1357, 10, -4 },
            { 1438, 10, -4 },
            { -12985, 10, -4 },
            { 2889, 10, -4 },
            { 15194, 10, -4 },
            { 9652, 10, -4 },
            { -10243, 10, -4 }
          },
          z {
            { 12177, 10, -4 },
            { 4486, 10, -4 },
            { -4786, 10, -4 },
            { -16221, 10, -4 },
            { -1334, 10, -4 },
            { -2943, 10, -4 },
            { -3622, 10, -4 },
            { -1957, 10, -4 },
            { -1809, 10, -4 },
            { 46, 10, -3 },
            { -1106, 10, -4 },
            { -224, 10, -3 },
            { -241, 10, -4 },
            { 892, 10, -4 },
            { -4254, 10, -4 },
            { -2733, 10, -4 },
            { 421, 10, -4 },
            { 1713, 10, -4 },
            { 7746, 10, -4 },
            { 12009, 10, -4 },
            { 15792, 10, -4 },
            { -6978, 10, -4 },
            { -3898, 10, -4 },
            { -1575, 10, -4 },
            { -3463, 10, -4 },
            { 172, 10, -4 },
            { 2105, 10, -4 },
            { -4031, 10, -4 },
            { -9373, 10, -4 },
            { -10414, 10, -4 },
            { -7244, 10, -4 },
            { 2865, 10, -4 },
            { 10512, 10, -4 },
            { 18197, 10, -4 },
            { 2484, 10, -3 },
            { -16115, 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 "00095B8600000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 539885, 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 { 30447, 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 18261112955326798217",
                "10369192 42 18341892987750273231",
                "106641 1 17458068184034965979",
                "10670039 82 17775288218459389633",
                "10730089 173 18411981360277708089",
                "11315181 36 17821449076164731291",
                "11991303 11 16773506776312645647",
                "12236239 1 18040150712587753522",
                "12516196 113 12612749116341512455",
                "12596602 18 16950557757984363697",
                "13177829 20 16370728157835001859",
                "13668630 136 14405188386811272508",
                "13685833 64 8286200552378450142",
                "14251752 14 18202001023652224394",
                "14251757 52 18259986011558779684",
                "14251764 18 17749107811688620591",
                "14341114 328 17530958077709027675",
                "14849402 71 17458918157229869396",
                "14933364 13 18413108372349004243",
                "15183329 4 16702306749578304203",
                "15188451 53 9511458918244106473",
                "15461852 350 18130498705014710679",
                "15716309 27 11818991894099387986",
                "1577012 14 18260542303563474859",
                "15778101 99 18411418393613857499",
                "16989713 51 17702096075205372407",
                "17834072 8 17346881165064609650",
                "190975 80 12613047092608714153",
                "20281389 69 18408600375123444168",
                "21033648 29 18130210644792974859",
                "221357 26 17060340721410720184",
                "22224240 67 15574713616303514723",
                "23081809 10 18261944202364141475",
                "23559900 14 16845001429166765634",
                "29717793 49 14549026502789829760",
                "3545911 37 18202282528197950850",
                "3663271 9 17676202459905086787",
                "4073 2 18113904878779777946",
                "445580 37 18412267224895955905",
                "5104073 3 13479951486789560276",
                "5718773 13 8502069861405618465",
                "5758199 1 17385443228389445826",
                "5911458 16 17894922844878740444",
                "59682541 35 12179848325323546510",
                "59755656 520 18411130368253754519"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 45512, 10, -2 },
                { 2402, 10, -2 },
                { 206, 10, -2 },
                { 102, 10, -2 },
                { 928, 10, -2 },
                { 84, 10, -2 },
                { 17, 10, -2 },
                { 1134, 10, -2 },
                { -287, 10, -2 },
                { -38, 10, -1 },
                { -18, 10, -2 },
                { 163, 10, -2 },
                { 13, 10, -2 },
                { 38, 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 { 955945, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2595, 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,
            221,
            156,
            187,
            199,
            225,
            87,
            185,
            229,
            210,
            151,
            99,
            168,
            81,
            196,
            208,
            75,
            206,
            41,
            109,
            164,
            54,
            148,
            46,
            149,
            106,
            227,
            32,
            165,
            19,
            110,
            79,
            209,
            216,
            105,
            131,
            77,
            202,
            114,
            212,
            24,
            182,
            94,
            183,
            154,
            18,
            25,
            189,
            49,
            22,
            173,
            57,
            16,
            130,
            181,
            51,
            140,
            207,
            211,
            104,
            116,
            195,
            90,
            112,
            60,
            167,
            142,
            89,
            84,
            160,
            123,
            35,
            40,
            161,
            197,
            191,
            134,
            31,
            184,
            14,
            126,
            3,
            186,
            163,
            83,
            15,
            5,
            215,
            33,
            101,
            107,
            52,
            4,
            86,
            226,
            214,
            219,
            118,
            23,
            200,
            133,
            59,
            177,
            93,
            178,
            7,
            78,
            28,
            65,
            91,
            8,
            136,
            224,
            61,
            152,
            139,
            155,
            58,
            162,
            37,
            12,
            128,
            231,
            117,
            26,
            166,
            180,
            67,
            13,
            96,
            43,
            217,
            108,
            76,
            190,
            2,
            74,
            203,
            64,
            53,
            45,
            6,
            80,
            82,
            63,
            205,
            127,
            92,
            170,
            132,
            122,
            228,
            102,
            146,
            113,
            129,
            56,
            143,
            153,
            42,
            48,
            29,
            47,
            97,
            138,
            111,
            194,
            174,
            201,
            145,
            222,
            176,
            36,
            137,
            30,
            188,
            147,
            100,
            66,
            120,
            175,
            179,
            204,
            55,
            119,
            144,
            213,
            172,
            88,
            198,
            135,
            69,
            85,
            158,
            159,
            171,
            9,
            17,
            50,
            169,
            125,
            230,
            95,
            150,
            27,
            71,
            62,
            10,
            44,
            34,
            124,
            72,
            20,
            121,
            11,
            98,
            193,
            39,
            192,
            223,
            157,
            38,
            220,
            103,
            70,
            141,
            218,
            73,
            68,
            115,
            21
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "31",
        "1 -0.33",
        "10 -0.14",
        "11 0.07",
        "12 -0.15",
        "13 -0.15",
        "14 -0.15",
        "15 0.29",
        "16 0.57",
        "17 -0.14",
        "18 0.14",
        "19 0.41",
        "2 -0.34",
        "20 -0.15",
        "21 -0.15",
        "22 0.16",
        "23 1.16",
        "24 0.48",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "28 0.37",
        "3 -0.34",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "4 -0.34",
        "5 -0.57",
        "6 -0.55",
        "7 -0.62",
        "8 -0.56",
        "9 0.12"
      }
    },
    {
      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 {
        "6",
        "1 5 acceptor",
        "1 6 donor",
        "1 7 acceptor",
        "1 8 acceptor",
        "6 7 17 19 20 21 22 rings",
        "6 9 10 11 12 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 24,
    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
  }
}