PC-Compound ::= {
  id {
    id cid 40477890
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      n,
      n,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      19,
      19,
      19,
      20,
      21,
      21,
      22,
      22,
      23,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      27,
      28
    },
    aid2 {
      7,
      8,
      13,
      18,
      28,
      16,
      9,
      10,
      13,
      14,
      16,
      41,
      9,
      11,
      29,
      10,
      12,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      14,
      15,
      18,
      42,
      17,
      20,
      22,
      24,
      20,
      21,
      25,
      43,
      23,
      26,
      23,
      44,
      45,
      27,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      28,
      53,
      54
    },
    order {
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 1,
      top 11,
      bottom 9,
      below 29,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 1,
      top 12,
      bottom 10,
      below 30,
      parity counterclockwise,
      type tetrahedral
    },
    planar {
      left 14,
      ltop 6,
      lbottom 13,
      right 15,
      rtop 18,
      rbottom 42,
      parity same,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { -45832, 10, -4 },
            { -18284, 10, -4 },
            { 8639, 10, -4 },
            { 2463, 10, -4 },
            { -24371, 10, -4 },
            { 5153, 10, -4 },
            { -47437, 10, -4 },
            { -3682, 10, -3 },
            { -33913, 10, -4 },
            { -23083, 10, -4 },
            { -57034, 10, -4 },
            { -42771, 10, -4 },
            { -17231, 10, -4 },
            { -7689, 10, -4 },
            { -12328, 10, -4 },
            { 9492, 10, -4 },
            { 23809, 10, -4 },
            { -4491, 10, -4 },
            { 43909, 10, -4 },
            { 30471, 10, -4 },
            { 50684, 10, -4 },
            { 30585, 10, -4 },
            { 44023, 10, -4 },
            { -8857, 10, -4 },
            { 50835, 10, -4 },
            { 65072, 10, -4 },
            { 2306, 10, -4 },
            { 12699, 10, -4 },
            { -51956, 10, -4 },
            { -35554, 10, -4 },
            { -35009, 10, -4 },
            { -2962, 10, -3 },
            { -18399, 10, -4 },
            { -16462, 10, -4 },
            { -53163, 10, -4 },
            { -66656, 10, -4 },
            { -58774, 10, -4 },
            { -43656, 10, -4 },
            { -5284, 10, -3 },
            { -36543, 10, -4 },
            { 11743, 10, -4 },
            { -22801, 10, -4 },
            { 25336, 10, -4 },
            { 25577, 10, -4 },
            { 49155, 10, -4 },
            { -18819, 10, -4 },
            { 59333, 10, -4 },
            { 54343, 10, -4 },
            { 44177, 10, -4 },
            { 66465, 10, -4 },
            { 7125, 10, -3 },
            { 68839, 10, -4 },
            { 2727, 10, -4 },
            { 23047, 10, -4 }
          },
          y {
            { -15633, 10, -4 },
            { -6166, 10, -4 },
            { 30939, 10, -4 },
            { -19468, 10, -4 },
            { -9643, 10, -4 },
            { 3372, 10, -4 },
            { -17408, 10, -4 },
            { -5079, 10, -4 },
            { -20231, 10, -4 },
            { -714, 10, -3 },
            { -29043, 10, -4 },
            { 8669, 10, -4 },
            { -3429, 10, -4 },
            { 7186, 10, -4 },
            { 19766, 10, -4 },
            { -9802, 10, -4 },
            { -12043, 10, -4 },
            { 31685, 10, -4 },
            { -5345, 10, -4 },
            { -3238, 10, -4 },
            { -16261, 10, -4 },
            { -2296, 10, -3 },
            { -25069, 10, -4 },
            { 44723, 10, -4 },
            { 4216, 10, -4 },
            { -18724, 10, -4 },
            { 52486, 10, -4 },
            { 43639, 10, -4 },
            { -8394, 10, -4 },
            { -5723, 10, -4 },
            { -21315, 10, -4 },
            { -29554, 10, -4 },
            { -16139, 10, -4 },
            { 1281, 10, -4 },
            { -38216, 10, -4 },
            { -26962, 10, -4 },
            { -30885, 10, -4 },
            { 10539, 10, -4 },
            { 9472, 10, -4 },
            { 166, 10, -2 },
            { 10793, 10, -4 },
            { 21625, 10, -4 },
            { 5135, 10, -4 },
            { -29904, 10, -4 },
            { -33616, 10, -4 },
            { 48276, 10, -4 },
            { 892, 10, -3 },
            { -929, 10, -4 },
            { 12279, 10, -4 },
            { -20182, 10, -4 },
            { -10338, 10, -4 },
            { -27722, 10, -4 },
            { 63189, 10, -4 },
            { 44728, 10, -4 }
          },
          z {
            { -15473, 10, -4 },
            { 24013, 10, -4 },
            { 803, 10, -4 },
            { 9247, 10, -4 },
            { 1852, 10, -4 },
            { 5761, 10, -4 },
            { -1351, 10, -4 },
            { -19021, 10, -4 },
            { 5147, 10, -4 },
            { -12552, 10, -4 },
            { 761, 10, -4 },
            { -16016, 10, -4 },
            { 12046, 10, -4 },
            { 8274, 10, -4 },
            { 7779, 10, -4 },
            { 64, 10, -2 },
            { 3104, 10, -4 },
            { 4229, 10, -4 },
            { -8507, 10, -4 },
            { -5418, 10, -4 },
            { -3075, 10, -4 },
            { 8536, 10, -4 },
            { 5447, 10, -4 },
            { 3825, 10, -4 },
            { -17657, 10, -4 },
            { -6236, 10, -4 },
            { -102, 10, -4 },
            { -1816, 10, -4 },
            { 2935, 10, -4 },
            { -29893, 10, -4 },
            { 15985, 10, -4 },
            { 1271, 10, -4 },
            { -16727, 10, -4 },
            { -14697, 10, -4 },
            { -3814, 10, -4 },
            { -4042, 10, -4 },
            { 11406, 10, -4 },
            { -5271, 10, -4 },
            { -20246, 10, -4 },
            { -20275, 10, -4 },
            { 3643, 10, -4 },
            { 10106, 10, -4 },
            { -10061, 10, -4 },
            { 15231, 10, -4 },
            { 9773, 10, -4 },
            { 6065, 10, -4 },
            { -12605, 10, -4 },
            { -26662, 10, -4 },
            { -20927, 10, -4 },
            { -16997, 10, -4 },
            { -2864, 10, -4 },
            { -1249, 10, -4 },
            { -1507, 10, -4 },
            { -4719, 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 "0269A4C200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 749133, 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 { 406, 10, -1 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "10411042 1 18411141346147438778",
                "11045515 52 18334855009051222485",
                "11101153 10 18411705392282897396",
                "11763715 3 18338254686340749068",
                "12166972 35 17967819366267269982",
                "12293681 160 18041834009202750331",
                "12553582 1 18410860949223298434",
                "12788726 201 18121488060352380265",
                "133893 2 18054525852216213465",
                "13911987 19 18116451386880955006",
                "14251757 5 18264759961965488653",
                "14294032 229 17910396082674114288",
                "14508225 48 18412821378376442840",
                "14556957 393 18335436638170946756",
                "15131766 46 15580123192633325380",
                "15439362 3 18122342651845089889",
                "15775530 1 17465109627385598699",
                "16087824 20 18122628254802830585",
                "16992727 255 17972025947595316389",
                "17686467 74 18272363179998773330",
                "1813 80 18059862791457720023",
                "19026451 147 18339083804149934158",
                "20101258 96 18339370681626063929",
                "20775438 99 17689977356274520831",
                "21049683 271 18116161150033316815",
                "21120745 212 18342746169655127552",
                "21304303 282 17400045627358772165",
                "2132832 1 18115581544650362952",
                "21344244 246 17981319307308208142",
                "23558518 356 17901393298898857202",
                "23559900 14 18266452295202400371",
                "23566358 27 17980474882837551335",
                "24771750 20 17541391566698943700",
                "3298306 158 17760651760362904148",
                "3388396 114 18263944266472883884",
                "4403749 210 9799393517284143503",
                "46194498 28 18048297119435524015",
                "531348 171 17909274581525854430",
                "532947 4 18050854613193450736",
                "5969126 39 18341890754409372710",
                "6669772 16 17763749088929056364",
                "6700243 42 17772220572833732908",
                "7164475 11 18266740178175344918",
                "7471813 234 18410575089596473532"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 54279, 10, -2 },
                { 1166, 10, -2 },
                { 557, 10, -2 },
                { 151, 10, -2 },
                { 68, 10, -1 },
                { 1072, 10, -2 },
                { -24, 10, -2 },
                { -139, 10, -1 },
                { -525, 10, -2 },
                { -106, 10, -2 },
                { 78, 10, -2 },
                { -86, 10, -2 },
                { -34, 10, -2 },
                { -6, 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 { 1156388, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3011, 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,
            213,
            73,
            88,
            224,
            170,
            156,
            82,
            99,
            181,
            163,
            211,
            182,
            225,
            207,
            192,
            102,
            109,
            103,
            159,
            135,
            171,
            146,
            193,
            157,
            63,
            49,
            148,
            161,
            216,
            237,
            110,
            236,
            166,
            187,
            173,
            180,
            143,
            105,
            183,
            123,
            190,
            169,
            57,
            120,
            154,
            147,
            66,
            177,
            164,
            65,
            217,
            209,
            133,
            172,
            210,
            165,
            198,
            158,
            45,
            61,
            144,
            60,
            118,
            36,
            116,
            113,
            179,
            218,
            201,
            204,
            29,
            84,
            51,
            222,
            117,
            233,
            208,
            81,
            197,
            132,
            97,
            12,
            26,
            149,
            220,
            221,
            72,
            95,
            22,
            11,
            59,
            140,
            229,
            230,
            219,
            196,
            106,
            90,
            199,
            23,
            119,
            191,
            162,
            214,
            80,
            21,
            93,
            184,
            126,
            186,
            178,
            167,
            136,
            153,
            15,
            160,
            70,
            228,
            194,
            189,
            185,
            75,
            25,
            226,
            64,
            111,
            69,
            94,
            122,
            7,
            58,
            205,
            56,
            141,
            215,
            168,
            137,
            24,
            134,
            52,
            125,
            55,
            138,
            115,
            14,
            223,
            43,
            87,
            202,
            155,
            34,
            232,
            62,
            188,
            227,
            78,
            27,
            121,
            86,
            71,
            200,
            68,
            206,
            195,
            130,
            235,
            76,
            114,
            129,
            203,
            98,
            112,
            85,
            131,
            212,
            17,
            89,
            234,
            150,
            13,
            74,
            38,
            104,
            83,
            108,
            31,
            77,
            28,
            128,
            39,
            124,
            151,
            79,
            176,
            6,
            107,
            42,
            152,
            47,
            67,
            175,
            127,
            16,
            20,
            92,
            48,
            9,
            139,
            101,
            53,
            145,
            96,
            4,
            231,
            46,
            40,
            33,
            37,
            32,
            35,
            41,
            44,
            142,
            50,
            2,
            100,
            91,
            174,
            30,
            18,
            10,
            5,
            54,
            19,
            8,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "34",
        "1 -0.56",
        "10 0.3",
        "13 0.62",
        "14 0.12",
        "15 -0.11",
        "16 0.54",
        "17 0.09",
        "18 0.09",
        "19 -0.14",
        "2 -0.57",
        "20 -0.15",
        "21 -0.14",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 0.14",
        "26 0.14",
        "27 -0.15",
        "28 -0.01",
        "3 -0.28",
        "4 -0.57",
        "41 0.37",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "5 -0.66",
        "53 0.15",
        "54 0.15",
        "6 -0.54",
        "7 0.28",
        "8 0.28",
        "9 0.3"
      }
    },
    {
      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 { 72, 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 {
        "8",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 6 donor",
        "5 3 18 24 27 28 rings",
        "6 1 5 7 8 9 10 rings",
        "6 17 19 20 21 22 23 rings"
      }
    }
  },
  count {
    heavy-atom 28,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 5
  }
}