PC-Compounds ::= {
  {
    id {
      id cid 70537566
    },
    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,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        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,
        23,
        72,
        27,
        34,
        32,
        35,
        34,
        38,
        35,
        36,
        81,
        37,
        84,
        39,
        85,
        40,
        86,
        12,
        14,
        21,
        13,
        20,
        41,
        15,
        17,
        42,
        18,
        19,
        26,
        16,
        24,
        28,
        22,
        25,
        43,
        19,
        44,
        45,
        23,
        30,
        46,
        47,
        48,
        22,
        49,
        50,
        23,
        51,
        52,
        53,
        54,
        55,
        29,
        56,
        57,
        27,
        58,
        59,
        60,
        61,
        62,
        29,
        31,
        63,
        64,
        65,
        66,
        67,
        32,
        33,
        69,
        70,
        71,
        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 17,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 11,
        top 18,
        bottom 19,
        below 26,
        parity clockwise,
        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 18,
        above 14,
        top 30,
        bottom 23,
        below 46,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 2,
        top 21,
        bottom 18,
        below 55,
        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 {
              { -41406, 10, -4 },
              { -5514, 10, -3 },
              { 38496, 10, -4 },
              { -82568, 10, -4 },
              { 48299, 10, -4 },
              { -92529, 10, -4 },
              { 63101, 10, -4 },
              { 86091, 10, -4 },
              { 82291, 10, -4 },
              { 42907, 10, -4 },
              { -31739, 10, -4 },
              { -18119, 10, -4 },
              { -7321, 10, -4 },
              { -37066, 10, -4 },
              { 6414, 10, -4 },
              { 11225, 10, -4 },
              { -12984, 10, -4 },
              { -47633, 10, -4 },
              { -25676, 10, -4 },
              { -12869, 10, -4 },
              { -31808, 10, -4 },
              { 475, 10, -4 },
              { -45126, 10, -4 },
              { 17591, 10, -4 },
              { 15977, 10, -4 },
              { -42876, 10, -4 },
              { 26716, 10, -4 },
              { 5038, 10, -4 },
              { 22016, 10, -4 },
              { -62035, 10, -4 },
              { 303, 10, -2 },
              { -69499, 10, -4 },
              { -69721, 10, -4 },
              { 49017, 10, -4 },
              { -82882, 10, -4 },
              { 62305, 10, -4 },
              { 74171, 10, -4 },
              { 58442, 10, -4 },
              { 72266, 10, -4 },
              { 55859, 10, -4 },
              { -20212, 10, -4 },
              { -5474, 10, -4 },
              { 19891, 10, -4 },
              { -14983, 10, -4 },
              { -5722, 10, -4 },
              { -44812, 10, -4 },
              { -29246, 10, -4 },
              { -22952, 10, -4 },
              { -20099, 10, -4 },
              { -1181, 10, -3 },
              { -2352, 10, -3 },
              { -3125, 10, -3 },
              { 3975, 10, -4 },
              { -1074, 10, -4 },
              { -44785, 10, -4 },
              { 14507, 10, -4 },
              { 26278, 10, -4 },
              { 7484, 10, -4 },
              { 20029, 10, -4 },
              { -50596, 10, -4 },
              { -35152, 10, -4 },
              { -47155, 10, -4 },
              { 3174, 10, -4 },
              { 14276, 10, -4 },
              { -3039, 10, -4 },
              { 29356, 10, -4 },
              { 1349, 10, -3 },
              { -39843, 10, -4 },
              { 37128, 10, -4 },
              { 2127, 10, -3 },
              { 34734, 10, -4 },
              { -52907, 10, -4 },
              { -70292, 10, -4 },
              { -65251, 10, -4 },
              { -67289, 10, -4 },
              { 48802, 10, -4 },
              { 62655, 10, -4 },
              { 75819, 10, -4 },
              { 574, 10, -2 },
              { 73574, 10, -4 },
              { 62867, 10, -4 },
              { 5612, 10, -3 },
              { 63153, 10, -4 },
              { 8487, 10, -3 },
              { 81131, 10, -4 },
              { 41442, 10, -4 }
            },
            y {
              { -16516, 10, -4 },
              { -17767, 10, -4 },
              { -12475, 10, -4 },
              { 18127, 10, -4 },
              { 862, 10, -3 },
              { 369, 10, -3 },
              { -22858, 10, -4 },
              { -7416, 10, -4 },
              { 20802, 10, -4 },
              { 35537, 10, -4 },
              { -8669, 10, -4 },
              { -10085, 10, -4 },
              { -15, 10, -4 },
              { 5943, 10, -4 },
              { -1617, 10, -4 },
              { -16449, 10, -4 },
              { 14292, 10, -4 },
              { 5444, 10, -4 },
              { 15599, 10, -4 },
              { -24579, 10, -4 },
              { -13275, 10, -4 },
              { -26247, 10, -4 },
              { -8016, 10, -4 },
              { 7477, 10, -4 },
              { -20384, 10, -4 },
              { 10866, 10, -4 },
              { -1096, 10, -3 },
              { 2457, 10, -4 },
              { 3613, 10, -4 },
              { 8006, 10, -4 },
              { -14833, 10, -4 },
              { 19265, 10, -4 },
              { 997, 10, -4 },
              { -4045, 10, -4 },
              { 7402, 10, -4 },
              { -10927, 10, -4 },
              { -1883, 10, -4 },
              { 17646, 10, -4 },
              { 12121, 10, -4 },
              { 31115, 10, -4 },
              { -7948, 10, -4 },
              { -2235, 10, -4 },
              { -17655, 10, -4 },
              { 17352, 10, -4 },
              { 21428, 10, -4 },
              { 13296, 10, -4 },
              { 25968, 10, -4 },
              { 13923, 10, -4 },
              { -3134, 10, -3 },
              { -27965, 10, -4 },
              { -888, 10, -3 },
              { -24176, 10, -4 },
              { -36568, 10, -4 },
              { -2493, 10, -3 },
              { -6617, 10, -4 },
              { 17985, 10, -4 },
              { 709, 10, -3 },
              { -20682, 10, -4 },
              { -30582, 10, -4 },
              { 4305, 10, -4 },
              { 11453, 10, -4 },
              { 20904, 10, -4 },
              { 13197, 10, -4 },
              { 294, 10, -4 },
              { -2807, 10, -4 },
              { 10807, 10, -4 },
              { 4862, 10, -4 },
              { -25897, 10, -4 },
              { -23395, 10, -4 },
              { -17615, 10, -4 },
              { -6687, 10, -4 },
              { -25786, 10, -4 },
              { 18427, 10, -4 },
              { 28972, 10, -4 },
              { -7723, 10, -4 },
              { -2356, 10, -4 },
              { -13989, 10, -4 },
              { -1418, 10, -4 },
              { 19013, 10, -4 },
              { 11791, 10, -4 },
              { -20353, 10, -4 },
              { 30168, 10, -4 },
              { 38634, 10, -4 },
              { -8122, 10, -4 },
              { 21271, 10, -4 },
              { 44072, 10, -4 }
            },
            z {
              { -9701, 10, -4 },
              { 14798, 10, -4 },
              { 31, 10, -4 },
              { 7161, 10, -4 },
              { -179, 10, -3 },
              { -7736, 10, -4 },
              { 939, 10, -3 },
              { -661, 10, -4 },
              { 4332, 10, -4 },
              { -396, 10, -4 },
              { -2509, 10, -4 },
              { -991, 10, -3 },
              { -5042, 10, -4 },
              { -1525, 10, -4 },
              { -12661, 10, -4 },
              { -1178, 10, -3 },
              { -5571, 10, -4 },
              { 1026, 10, -3 },
              { 2776, 10, -4 },
              { -9513, 10, -4 },
              { 12172, 10, -4 },
              { -16701, 10, -4 },
              { 17572, 10, -4 },
              { -6764, 10, -4 },
              { 2426, 10, -4 },
              { -14949, 10, -4 },
              { 8006, 10, -4 },
              { -27572, 10, -4 },
              { 7342, 10, -4 },
              { 6919, 10, -4 },
              { 22368, 10, -4 },
              { 12892, 10, -4 },
              { -1373, 10, -4 },
              { 4716, 10, -4 },
              { -1277, 10, -4 },
              { 1596, 10, -4 },
              { 4937, 10, -4 },
              { 2655, 10, -4 },
              { -891, 10, -4 },
              { -4025, 10, -4 },
              { -2048, 10, -3 },
              { 5534, 10, -4 },
              { -1844, 10, -3 },
              { -15882, 10, -4 },
              { -1557, 10, -4 },
              { 17428, 10, -4 },
              { 2264, 10, -4 },
              { 1328, 10, -3 },
              { -1422, 10, -3 },
              { 846, 10, -4 },
              { 17807, 10, -4 },
              { 13066, 10, -4 },
              { -15444, 10, -4 },
              { -27476, 10, -4 },
              { 2843, 10, -3 },
              { -6771, 10, -4 },
              { -13454, 10, -4 },
              { 9339, 10, -4 },
              { 1972, 10, -4 },
              { -19028, 10, -4 },
              { -22683, 10, -4 },
              { -13929, 10, -4 },
              { -28639, 10, -4 },
              { -33072, 10, -4 },
              { -32711, 10, -4 },
              { 11055, 10, -4 },
              { 14144, 10, -4 },
              { -7714, 10, -4 },
              { 22686, 10, -4 },
              { 27942, 10, -4 },
              { 28186, 10, -4 },
              { 19824, 10, -4 },
              { 23769, 10, -4 },
              { 10176, 10, -4 },
              { -7185, 10, -4 },
              { 15494, 10, -4 },
              { -8926, 10, -4 },
              { 15765, 10, -4 },
              { 13506, 10, -4 },
              { -11777, 10, -4 },
              { 18783, 10, -4 },
              { -14932, 10, -4 },
              { -867, 10, -4 },
              { -10282, 10, -4 },
              { 13975, 10, -4 },
              { -4818, 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 "0434515E00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1522331, 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 { 106854, 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 18409168800854362023",
                  "10165383 225 17917990555568421438",
                  "10670039 82 12895075081388661459",
                  "11828532 37 14835829751071007081",
                  "12166972 35 10159697988548048643",
                  "12596602 18 18334298694653546851",
                  "12664476 115 18334290960087540948",
                  "12741549 16 14851602180772995774",
                  "13150687 139 13542462068265537836",
                  "13383668 362 17678193770168534049",
                  "13782708 43 13912323529268864060",
                  "13811026 1 18409171021954087659",
                  "14118638 360 16081642275964654065",
                  "14394314 77 17967534554491334177",
                  "14856354 85 17489871569930186871",
                  "15064986 96 18343032085532784631",
                  "15183329 4 13254802321927376702",
                  "15301273 46 17749389256495097398",
                  "15461852 350 17489866060125579655",
                  "1577012 14 18272646870535095134",
                  "15840311 113 18408606963735379244",
                  "19315958 150 18339930312245076251",
                  "19958102 18 11527950071195198804",
                  "2026 5 9367080947243640280",
                  "20691028 202 18272367619993001184",
                  "21033648 29 16844423038737609538",
                  "22224240 67 18334858303148953923",
                  "23576562 1 15338258203854783360",
                  "24771293 8 18130793318265419161",
                  "249057 3 18343582950407895446",
                  "25269216 80 15625365978117669021",
                  "3103668 31 14691136233154578869",
                  "3178227 256 18113898252625447458",
                  "4093350 32 18410857647068823810",
                  "4169191 19 18412545388959549769",
                  "4258327 124 18131354154761926549",
                  "45266715 3 12895081717245236724",
                  "4625314 4 18410856555582543535",
                  "5028188 123 18338244864162305214",
                  "5219985 9 12757151285747790247",
                  "54039377 194 10665230354330306513",
                  "6009941 240 17603872217533642105",
                  "6081469 158 16805601417590474266",
                  "6086070 43 17131547357382693873",
                  "6523845 18 16128650829956933736",
                  "9953998 17 17676209087013393395"
                }
              },
              {
                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 },
                  { 2459, 10, -2 },
                  { 273, 10, -2 },
                  { 16, 10, -1 },
                  { 182, 10, -2 },
                  { 71, 10, -2 },
                  { 23, 10, -2 },
                  { 1142, 10, -2 },
                  { -607, 10, -2 },
                  { -282, 10, -2 },
                  { 11, 10, -2 },
                  { 86, 10, -2 },
                  { -54, 10, -2 },
                  { -9, 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 { 1645033, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4158, 10, -1 }
              }
            }
          }
        },
        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 {
              2,
              6,
              1,
              13,
              9,
              16,
              5,
              12,
              14,
              4,
              8,
              15,
              17,
              10,
              11,
              18,
              3,
              7
            }
          }
        }
      }
    },
    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",
          "18 0.14",
          "2 -0.68",
          "23 0.28",
          "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",
          "7 -0.68",
          "72 0.4",
          "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 18 21 23 rings",
          "5 4 30 32 33 35 rings",
          "6 11 12 13 14 17 19 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
    }
  }
}