PC-Compounds ::= {
  {
    id {
      id cid 70538558
    },
    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,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        36,
        36,
        37,
        37,
        38,
        38,
        38,
        39,
        40,
        40
      },
      aid2 {
        11,
        68,
        17,
        69,
        27,
        34,
        32,
        35,
        34,
        38,
        35,
        36,
        81,
        37,
        84,
        39,
        85,
        40,
        86,
        12,
        14,
        21,
        13,
        20,
        41,
        15,
        18,
        42,
        17,
        19,
        26,
        16,
        24,
        28,
        22,
        25,
        43,
        18,
        44,
        45,
        46,
        23,
        30,
        47,
        22,
        48,
        49,
        23,
        50,
        51,
        52,
        53,
        54,
        55,
        29,
        56,
        57,
        27,
        58,
        59,
        60,
        61,
        62,
        29,
        31,
        63,
        64,
        65,
        66,
        67,
        32,
        33,
        70,
        71,
        72,
        73,
        74,
        35,
        75,
        36,
        76,
        37,
        77,
        39,
        78,
        39,
        40,
        79,
        80,
        82,
        83
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 12,
        bottom 14,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 11,
        top 13,
        bottom 20,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 12,
        top 15,
        bottom 18,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 11,
        top 19,
        bottom 17,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 13,
        top 24,
        bottom 16,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 15,
        top 25,
        bottom 22,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 2,
        top 14,
        bottom 18,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 14,
        top 30,
        bottom 23,
        below 47,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 3,
        top 29,
        bottom 25,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 34,
        above 3,
        top 36,
        bottom 5,
        below 76,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 36,
        above 7,
        top 34,
        bottom 37,
        below 77,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 37,
        above 8,
        top 39,
        bottom 36,
        below 78,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 38,
        above 5,
        top 39,
        bottom 40,
        below 79,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 39,
        above 9,
        top 37,
        bottom 38,
        below 80,
        parity clockwise,
        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,
          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,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85,
          86
        },
        conformers {
          {
            x {
              { -3892, 10, -3 },
              { -39841, 10, -4 },
              { 37155, 10, -4 },
              { -86179, 10, -4 },
              { 56332, 10, -4 },
              { -87282, 10, -4 },
              { 46212, 10, -4 },
              { 75594, 10, -4 },
              { 85612, 10, -4 },
              { 65945, 10, -4 },
              { -31766, 10, -4 },
              { -18695, 10, -4 },
              { -10547, 10, -4 },
              { -40667, 10, -4 },
              { 2627, 10, -4 },
              { 111, 10, -2 },
              { -3196, 10, -3 },
              { -1965, 10, -3 },
              { -50487, 10, -4 },
              { -9951, 10, -4 },
              { -29679, 10, -4 },
              { 291, 10, -3 },
              { -42778, 10, -4 },
              { 11458, 10, -4 },
              { 17591, 10, -4 },
              { -48085, 10, -4 },
              { 25924, 10, -4 },
              { -678, 10, -4 },
              { 17643, 10, -4 },
              { -63865, 10, -4 },
              { 31306, 10, -4 },
              { -75786, 10, -4 },
              { -66792, 10, -4 },
              { 47538, 10, -4 },
              { -81053, 10, -4 },
              { 55087, 10, -4 },
              { 67344, 10, -4 },
              { 66848, 10, -4 },
              { 75686, 10, -4 },
              { 74747, 10, -4 },
              { -21764, 10, -4 },
              { -7468, 10, -4 },
              { 19327, 10, -4 },
              { -28577, 10, -4 },
              { -14214, 10, -4 },
              { -22821, 10, -4 },
              { -52531, 10, -4 },
              { -15543, 10, -4 },
              { -7447, 10, -4 },
              { -21438, 10, -4 },
              { -27637, 10, -4 },
              { 8991, 10, -4 },
              { 412, 10, -4 },
              { -48222, 10, -4 },
              { -40345, 10, -4 },
              { 1964, 10, -3 },
              { 5837, 10, -4 },
              { 9861, 10, -4 },
              { 23624, 10, -4 },
              { -5448, 10, -3 },
              { -54457, 10, -4 },
              { -41061, 10, -4 },
              { -7374, 10, -4 },
              { 8456, 10, -4 },
              { -5357, 10, -4 },
              { 2407, 10, -3 },
              { 9767, 10, -4 },
              { -39523, 10, -4 },
              { -34222, 10, -4 },
              { 35919, 10, -4 },
              { 22932, 10, -4 },
              { 38166, 10, -4 },
              { -78519, 10, -4 },
              { -74764, 10, -4 },
              { -60428, 10, -4 },
              { 43629, 10, -4 },
              { 58013, 10, -4 },
              { 64409, 10, -4 },
              { 62369, 10, -4 },
              { 80919, 10, -4 },
              { 43487, 10, -4 },
              { 78888, 10, -4 },
              { 82864, 10, -4 },
              { 78227, 10, -4 },
              { 81068, 10, -4 },
              { 71164, 10, -4 }
            },
            y {
              { -15428, 10, -4 },
              { 20071, 10, -4 },
              { 2323, 10, -4 },
              { 848, 10, -4 },
              { 10997, 10, -4 },
              { -13838, 10, -4 },
              { -23851, 10, -4 },
              { -25189, 10, -4 },
              { -4781, 10, -4 },
              { 32659, 10, -4 },
              { -4173, 10, -4 },
              { -985, 10, -3 },
              { 612, 10, -4 },
              { 3595, 10, -4 },
              { -5469, 10, -4 },
              { -12251, 10, -4 },
              { 13819, 10, -4 },
              { 7504, 10, -4 },
              { 11662, 10, -4 },
              { -16752, 10, -4 },
              { 5989, 10, -4 },
              { -22541, 10, -4 },
              { 13908, 10, -4 },
              { 5312, 10, -4 },
              { -1998, 10, -4 },
              { -5776, 10, -4 },
              { 8638, 10, -4 },
              { -15947, 10, -4 },
              { 1547, 10, -3 },
              { 5495, 10, -4 },
              { 19008, 10, -4 },
              { 8678, 10, -4 },
              { -3186, 10, -4 },
              { -208, 10, -4 },
              { -6213, 10, -4 },
              { -12706, 10, -4 },
              { -1528, 10, -3 },
              { 92, 10, -2 },
              { -2584, 10, -4 },
              { 22234, 10, -4 },
              { -17778, 10, -4 },
              { 8431, 10, -4 },
              { -17764, 10, -4 },
              { 21872, 10, -4 },
              { 15443, 10, -4 },
              { 52, 10, -3 },
              { 21535, 10, -4 },
              { -24901, 10, -4 },
              { -971, 10, -3 },
              { 12895, 10, -4 },
              { 1095, 10, -4 },
              { -26682, 10, -4 },
              { -31044, 10, -4 },
              { 11342, 10, -4 },
              { 24565, 10, -4 },
              { 311, 10, -4 },
              { 10642, 10, -4 },
              { 3086, 10, -4 },
              { -7567, 10, -4 },
              { -13048, 10, -4 },
              { -158, 10, -4 },
              { -11565, 10, -4 },
              { -23839, 10, -4 },
              { -20862, 10, -4 },
              { -1128, 10, -3 },
              { 22171, 10, -4 },
              { 21684, 10, -4 },
              { -22274, 10, -4 },
              { 26625, 10, -4 },
              { 15019, 10, -4 },
              { 25079, 10, -4 },
              { 26084, 10, -4 },
              { 19252, 10, -4 },
              { 5758, 10, -4 },
              { -7539, 10, -4 },
              { -2521, 10, -4 },
              { -11811, 10, -4 },
              { -19373, 10, -4 },
              { 7477, 10, -4 },
              { -318, 10, -4 },
              { -24838, 10, -4 },
              { 24768, 10, -4 },
              { 2166, 10, -3 },
              { -21914, 10, -4 },
              { -6665, 10, -4 },
              { 40858, 10, -4 }
            },
            z {
              { 9519, 10, -4 },
              { -24052, 10, -4 },
              { -897, 10, -3 },
              { 3991, 10, -4 },
              { 1098, 10, -4 },
              { 21673, 10, -4 },
              { -3165, 10, -4 },
              { -1422, 10, -4 },
              { 16432, 10, -4 },
              { 15022, 10, -4 },
              { 4193, 10, -4 },
              { -2013, 10, -4 },
              { -10119, 10, -4 },
              { -5942, 10, -4 },
              { -16343, 10, -4 },
              { -5098, 10, -4 },
              { -13904, 10, -4 },
              { -20429, 10, -4 },
              { 3259, 10, -4 },
              { 8645, 10, -4 },
              { 15534, 10, -4 },
              { 2846, 10, -4 },
              { 1644, 10, -3 },
              { -23277, 10, -4 },
              { 4523, 10, -4 },
              { -15739, 10, -4 },
              { -2753, 10, -4 },
              { -27301, 10, -4 },
              { -13679, 10, -4 },
              { 6142, 10, -4 },
              { 7128, 10, -4 },
              { -1977, 10, -4 },
              { 15789, 10, -4 },
              { 489, 10, -4 },
              { 14487, 10, -4 },
              { -4038, 10, -4 },
              { 4728, 10, -4 },
              { 10601, 10, -4 },
              { 6444, 10, -4 },
              { 11239, 10, -4 },
              { -8964, 10, -4 },
              { -3081, 10, -4 },
              { -9862, 10, -4 },
              { -7269, 10, -4 },
              { -25665, 10, -4 },
              { -28248, 10, -4 },
              { -1102, 10, -4 },
              { 13396, 10, -4 },
              { 16653, 10, -4 },
              { 13494, 10, -4 },
              { 25122, 10, -4 },
              { 10984, 10, -4 },
              { -3609, 10, -4 },
              { 25578, 10, -4 },
              { 17472, 10, -4 },
              { -2865, 10, -3 },
              { -31017, 10, -4 },
              { 10402, 10, -4 },
              { 11775, 10, -4 },
              { -10644, 10, -4 },
              { -22644, 10, -4 },
              { -21818, 10, -4 },
              { -23806, 10, -4 },
              { -30864, 10, -4 },
              { -36034, 10, -4 },
              { -19534, 10, -4 },
              { -9267, 10, -4 },
              { 2651, 10, -4 },
              { -28526, 10, -4 },
              { 16206, 10, -4 },
              { 10835, 10, -4 },
              { 2344, 10, -4 },
              { -1336, 10, -4 },
              { -12453, 10, -4 },
              { 23292, 10, -4 },
              { 10466, 10, -4 },
              { -14567, 10, -4 },
              { 14466, 10, -4 },
              { 20483, 10, -4 },
              { -2926, 10, -4 },
              { 6116, 10, -4 },
              { 1422, 10, -4 },
              { 18553, 10, -4 },
              { -10191, 10, -4 },
              { 2482, 10, -3 },
              { 15317, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0434553E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1487193, 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 { 106868, 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 17847065488713856881",
                  "10076449 9 11963388561990455011",
                  "10533779 47 18188504497131145667",
                  "10674148 151 11167946835973243311",
                  "11135609 187 12679189272072951319",
                  "11456790 92 18342740719188460473",
                  "13383668 362 17897733295008926281",
                  "13560911 43 17775569744954810513",
                  "13673619 4 15646770102434994356",
                  "13811026 1 18187082849902338413",
                  "14040221 8 13262390073847687311",
                  "14068700 675 15791736308532305757",
                  "14849402 71 18059289976059917704",
                  "14856354 85 14418142794065424346",
                  "15064986 96 18261667065795211642",
                  "15082195 135 13254801278709273064",
                  "15183329 4 14836406947462480978",
                  "15301273 46 17822008696458227524",
                  "15392192 104 18114474465010870390",
                  "1577012 14 17417807374643874900",
                  "15840311 113 18202004318081888620",
                  "16994733 274 14836137515859470315",
                  "18393751 57 18060139851165800687",
                  "18603816 31 15068906429767322921",
                  "18608769 82 17894914040190261571",
                  "19302320 297 17346883385352206161",
                  "19315958 150 18411136961945542098",
                  "19319366 153 16056326016719596815",
                  "20105231 36 17604147035722890322",
                  "21033648 29 18040989614248173261",
                  "21304304 249 16805611386552401275",
                  "21792965 131 18200577177854818639",
                  "21895431 317 17022900164600373787",
                  "22122407 14 17703229628738018248",
                  "23569917 315 17822589273892207203",
                  "23576562 1 11815311812224117425",
                  "2838139 119 17561074809132123576",
                  "3178227 256 18343022194175356032",
                  "3383291 50 17313105267571361019",
                  "3918712 181 13973954433873105290",
                  "4093350 32 17704073954625634094",
                  "4112364 45 18202001053917351740",
                  "4258327 124 16988564661988648376",
                  "4325135 7 10953743300696306362",
                  "439807 62 12251898200894079080",
                  "5219985 9 14490190513989382847",
                  "6081469 158 13479128008472855507",
                  "6523845 18 18335696144083794387",
                  "9896288 288 17386278767338678285",
                  "9962374 69 17313672658120182223"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 76449, 10, -2 },
                  { 2519, 10, -2 },
                  { 226, 10, -2 },
                  { 208, 10, -2 },
                  { 502, 10, -2 },
                  { 34, 10, -2 },
                  { -9, 10, -1 },
                  { 375, 10, -2 },
                  { 1522, 10, -2 },
                  { 413, 10, -2 },
                  { 28, 10, -2 },
                  { -239, 10, -2 },
                  { -1, 10, -2 },
                  { 116, 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 { 1645397, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 417, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              5,
              21,
              17,
              19,
              24,
              20,
              8,
              25,
              11,
              22,
              2,
              18,
              13,
              3,
              14,
              23,
              12,
              10,
              15,
              16,
              6,
              7,
              9,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.68",
          "10 -0.68",
          "11 0.28",
          "17 0.28",
          "19 0.14",
          "2 -0.68",
          "27 0.28",
          "3 -0.56",
          "30 -0.28",
          "32 0.42",
          "33 -0.14",
          "34 0.56",
          "35 0.71",
          "36 0.28",
          "37 0.28",
          "38 0.28",
          "39 0.28",
          "4 -0.43",
          "40 0.28",
          "5 -0.56",
          "6 -0.57",
          "68 0.4",
          "69 0.4",
          "7 -0.68",
          "75 0.15",
          "8 -0.68",
          "81 0.4",
          "84 0.4",
          "85 0.4",
          "86 0.4",
          "9 -0.68"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 78, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 1 acceptor",
          "1 1 donor",
          "1 10 acceptor",
          "1 10 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "1 9 donor",
          "5 11 14 19 21 23 rings",
          "5 4 30 32 33 35 rings",
          "6 11 12 13 14 17 18 rings",
          "6 12 13 15 16 20 22 rings",
          "6 15 16 24 25 27 29 rings",
          "6 5 34 36 37 38 39 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 14,
      atom-chiral-def 14,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}