PC-Compound ::= {
  id {
    id cid 6449888
  },
  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,
      87,
      88,
      89,
      90,
      91,
      92,
      93,
      94,
      95,
      96,
      97
    },
    element {
      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,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      24,
      25,
      26,
      26,
      27,
      27,
      27,
      28,
      28,
      28,
      29,
      29,
      29,
      30,
      30,
      30,
      31,
      32,
      32,
      33,
      34,
      34,
      35,
      35,
      36,
      36,
      37,
      37,
      37,
      38,
      38,
      39,
      39,
      40,
      40,
      41,
      41,
      42,
      43,
      43,
      43
    },
    aid2 {
      4,
      5,
      9,
      59,
      22,
      81,
      5,
      6,
      11,
      7,
      10,
      8,
      12,
      13,
      9,
      44,
      45,
      9,
      46,
      47,
      48,
      49,
      50,
      51,
      14,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      15,
      60,
      16,
      17,
      61,
      62,
      63,
      18,
      64,
      19,
      65,
      26,
      66,
      21,
      23,
      27,
      28,
      22,
      67,
      68,
      24,
      69,
      25,
      31,
      25,
      70,
      71,
      29,
      30,
      32,
      72,
      73,
      74,
      75,
      76,
      77,
      78,
      79,
      80,
      82,
      83,
      84,
      33,
      34,
      85,
      35,
      36,
      86,
      37,
      38,
      39,
      87,
      88,
      89,
      90,
      40,
      91,
      41,
      92,
      42,
      93,
      42,
      43,
      94,
      95,
      96,
      97
    },
    order {
      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,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      triple,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 4,
      above 1,
      top 6,
      bottom 5,
      below 11,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 5,
      above 1,
      top 4,
      bottom 7,
      below 10,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 2,
      top 8,
      bottom 7,
      below 48,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 22,
      above 3,
      top 21,
      bottom 24,
      below 69,
      parity clockwise,
      type tetrahedral
    },
    planar {
      left 11,
      ltop 4,
      lbottom 52,
      right 14,
      rtop 60,
      rbottom 15,
      parity opposite,
      type planar
    },
    planar {
      left 15,
      ltop 14,
      lbottom 16,
      right 17,
      rtop 64,
      rbottom 18,
      parity opposite,
      type planar
    },
    planar {
      left 18,
      ltop 17,
      lbottom 65,
      right 19,
      rtop 66,
      rbottom 26,
      parity opposite,
      type planar
    },
    planar {
      left 26,
      ltop 19,
      lbottom 30,
      right 32,
      rtop 85,
      rbottom 34,
      parity opposite,
      type planar
    },
    planar {
      left 34,
      ltop 32,
      lbottom 86,
      right 36,
      rtop 87,
      rbottom 39,
      parity opposite,
      type planar
    },
    planar {
      left 35,
      ltop 33,
      lbottom 37,
      right 38,
      rtop 91,
      rbottom 40,
      parity opposite,
      type planar
    },
    planar {
      left 39,
      ltop 36,
      lbottom 92,
      right 41,
      rtop 42,
      rbottom 43,
      parity same,
      type planar
    },
    planar {
      left 40,
      ltop 38,
      lbottom 93,
      right 42,
      rtop 94,
      rbottom 41,
      parity opposite,
      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,
        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,
        87,
        88,
        89,
        90,
        91,
        92,
        93,
        94,
        95,
        96,
        97
      },
      conformers {
        {
          x {
            { 115377, 10, -4 },
            { 144537, 10, -4 },
            { -157599, 10, -4 },
            { 113862, 10, -4 },
            { 123006, 10, -4 },
            { 119373, 10, -4 },
            { 13777, 10, -3 },
            { 134063, 10, -4 },
            { 143042, 10, -4 },
            { 118386, 10, -4 },
            { 101364, 10, -4 },
            { 118258, 10, -4 },
            { 110782, 10, -4 },
            { 88962, 10, -4 },
            { 76375, 10, -4 },
            { 77123, 10, -4 },
            { 64228, 10, -4 },
            { 51119, 10, -4 },
            { 39527, 10, -4 },
            { -119906, 10, -4 },
            { -134207, 10, -4 },
            { -144803, 10, -4 },
            { -119349, 10, -4 },
            { -144383, 10, -4 },
            { -130467, 10, -4 },
            { 26019, 10, -4 },
            { -110657, 10, -4 },
            { -1152, 10, -2 },
            { -130459, 10, -4 },
            { 24896, 10, -4 },
            { -106461, 10, -4 },
            { 15503, 10, -4 },
            { -95655, 10, -4 },
            { 14, 10, -2 },
            { -82843, 10, -4 },
            { -8287, 10, -4 },
            { -82558, 10, -4 },
            { -71379, 10, -4 },
            { -22397, 10, -4 },
            { -57862, 10, -4 },
            { -33032, 10, -4 },
            { -46965, 10, -4 },
            { -30501, 10, -4 },
            { 143038, 10, -4 },
            { 140106, 10, -4 },
            { 138464, 10, -4 },
            { 134161, 10, -4 },
            { 153066, 10, -4 },
            { 123857, 10, -4 },
            { 120221, 10, -4 },
            { 107744, 10, -4 },
            { 102704, 10, -4 },
            { 122371, 10, -4 },
            { 123635, 10, -4 },
            { 10788, 10, -3 },
            { 114964, 10, -4 },
            { 110339, 10, -4 },
            { 100481, 10, -4 },
            { 150647, 10, -4 },
            { 87958, 10, -4 },
            { 67673, 10, -4 },
            { 83103, 10, -4 },
            { 81945, 10, -4 },
            { 63985, 10, -4 },
            { 50658, 10, -4 },
            { 40033, 10, -4 },
            { -136486, 10, -4 },
            { -134981, 10, -4 },
            { -143337, 10, -4 },
            { -149583, 10, -4 },
            { -150188, 10, -4 },
            { -111688, 10, -4 },
            { -113082, 10, -4 },
            { -100088, 10, -4 },
            { -116034, 10, -4 },
            { -104706, 10, -4 },
            { -121098, 10, -4 },
            { -134602, 10, -4 },
            { -120569, 10, -4 },
            { -136688, 10, -4 },
            { -164241, 10, -4 },
            { 29597, 10, -4 },
            { 14606, 10, -4 },
            { 29774, 10, -4 },
            { 17514, 10, -4 },
            { -1385, 10, -4 },
            { -5283, 10, -4 },
            { -92693, 10, -4 },
            { -77401, 10, -4 },
            { -77645, 10, -4 },
            { -72095, 10, -4 },
            { -24469, 10, -4 },
            { -56819, 10, -4 },
            { -48308, 10, -4 },
            { -35147, 10, -4 },
            { -34917, 10, -4 },
            { -20094, 10, -4 }
          },
          y {
            { -11662, 10, -4 },
            { 11132, 10, -4 },
            { 19172, 10, -4 },
            { -1721, 10, -4 },
            { 443, 10, -4 },
            { -5353, 10, -4 },
            { -1838, 10, -4 },
            { -10312, 10, -4 },
            { -2128, 10, -4 },
            { 8274, 10, -4 },
            { 6135, 10, -4 },
            { 6952, 10, -4 },
            { -16584, 10, -4 },
            { 949, 10, -4 },
            { 8379, 10, -4 },
            { 23459, 10, -4 },
            { 2487, 10, -4 },
            { 8671, 10, -4 },
            { 1878, 10, -4 },
            { 16059, 10, -4 },
            { 20787, 10, -4 },
            { 14382, 10, -4 },
            { 836, 10, -4 },
            { -808, 10, -4 },
            { -6732, 10, -4 },
            { 7581, 10, -4 },
            { 2043, 10, -3 },
            { 2313, 10, -3 },
            { -21737, 10, -4 },
            { 22616, 10, -4 },
            { -543, 10, -3 },
            { -893, 10, -4 },
            { -10661, 10, -4 },
            { 2465, 10, -4 },
            { -16999, 10, -4 },
            { -6845, 10, -4 },
            { -32039, 10, -4 },
            { -9917, 10, -4 },
            { -3483, 10, -4 },
            { -15218, 10, -4 },
            { -11811, 10, -4 },
            { -7341, 10, -4 },
            { -26704, 10, -4 },
            { 5984, 10, -4 },
            { -11375, 10, -4 },
            { -1045, 10, -3 },
            { -20699, 10, -4 },
            { -6569, 10, -4 },
            { 5225, 10, -4 },
            { 18952, 10, -4 },
            { 693, 10, -3 },
            { 16922, 10, -4 },
            { 15992, 10, -4 },
            { 5259, 10, -4 },
            { 9191, 10, -4 },
            { -19857, 10, -4 },
            { -25334, 10, -4 },
            { -1341, 10, -3 },
            { 15826, 10, -4 },
            { -9894, 10, -4 },
            { 28807, 10, -4 },
            { 26773, 10, -4 },
            { 27105, 10, -4 },
            { -8419, 10, -4 },
            { 19472, 10, -4 },
            { -9008, 10, -4 },
            { 18397, 10, -4 },
            { 31724, 10, -4 },
            { 17329, 10, -4 },
            { -3861, 10, -4 },
            { -5114, 10, -4 },
            { 31162, 10, -4 },
            { 15083, 10, -4 },
            { 18599, 10, -4 },
            { 34019, 10, -4 },
            { 20866, 10, -4 },
            { 20087, 10, -4 },
            { -24342, 10, -4 },
            { -26328, 10, -4 },
            { -26397, 10, -4 },
            { 14854, 10, -4 },
            { 27087, 10, -4 },
            { 26262, 10, -4 },
            { 2657, 10, -3 },
            { -11608, 10, -4 },
            { 12942, 10, -4 },
            { -17242, 10, -4 },
            { -36219, 10, -4 },
            { -36163, 10, -4 },
            { -35586, 10, -4 },
            { 956, 10, -4 },
            { 722, 10, -3 },
            { -26009, 10, -4 },
            { 3464, 10, -4 },
            { -30973, 10, -4 },
            { -31554, 10, -4 },
            { -29899, 10, -4 }
          },
          z {
            { -11359, 10, -4 },
            { 7075, 10, -4 },
            { 1551, 10, -4 },
            { -1181, 10, -4 },
            { -1297, 10, -3 },
            { 1241, 10, -3 },
            { -12201, 10, -4 },
            { 11485, 10, -4 },
            { 2144, 10, -4 },
            { -24823, 10, -4 },
            { -1102, 10, -4 },
            { 21644, 10, -4 },
            { 1856, 10, -3 },
            { -1174, 10, -4 },
            { -1161, 10, -4 },
            { -141, 10, -3 },
            { -1238, 10, -4 },
            { -1235, 10, -4 },
            { -1317, 10, -4 },
            { 277, 10, -3 },
            { 6365, 10, -4 },
            { -2482, 10, -4 },
            { 614, 10, -4 },
            { -1111, 10, -4 },
            { -973, 10, -4 },
            { -983, 10, -4 },
            { 14355, 10, -4 },
            { -10124, 10, -4 },
            { -2746, 10, -4 },
            { -537, 10, -4 },
            { 246, 10, -4 },
            { -1129, 10, -4 },
            { -65, 10, -4 },
            { -853, 10, -4 },
            { -435, 10, -4 },
            { -1036, 10, -4 },
            { -923, 10, -4 },
            { -346, 10, -4 },
            { -75, 10, -3 },
            { -69, 10, -3 },
            { -889, 10, -4 },
            { -568, 10, -4 },
            { -1409, 10, -4 },
            { -17804, 10, -4 },
            { -171, 10, -2 },
            { 2154, 10, -3 },
            { 7904, 10, -4 },
            { 2134, 10, -4 },
            { -33815, 10, -4 },
            { -23234, 10, -4 },
            { -27033, 10, -4 },
            { -948, 10, -4 },
            { 1704, 10, -3 },
            { 31046, 10, -4 },
            { 24385, 10, -4 },
            { 28151, 10, -4 },
            { 11975, 10, -4 },
            { 20474, 10, -4 },
            { 1144, 10, -4 },
            { -1337, 10, -4 },
            { -2251, 10, -4 },
            { -9987, 10, -4 },
            { 7737, 10, -4 },
            { -1226, 10, -4 },
            { -919, 10, -4 },
            { -156, 10, -3 },
            { 16858, 10, -4 },
            { 573, 10, -3 },
            { -12931, 10, -4 },
            { 8069, 10, -4 },
            { -9374, 10, -4 },
            { 16351, 10, -4 },
            { 23614, 10, -4 },
            { 12111, 10, -4 },
            { -9176, 10, -4 },
            { -12353, 10, -4 },
            { -18839, 10, -4 },
            { -12544, 10, -4 },
            { -2059, 10, -4 },
            { 4968, 10, -4 },
            { -4089, 10, -4 },
            { -9369, 10, -4 },
            { -331, 10, -4 },
            { 8444, 10, -4 },
            { -1481, 10, -4 },
            { -477, 10, -4 },
            { -141, 10, -3 },
            { -919, 10, -4 },
            { 7817, 10, -4 },
            { -10048, 10, -4 },
            { 18, 10, -4 },
            { -374, 10, -4 },
            { -1058, 10, -4 },
            { -196, 10, -4 },
            { -1038, 10, -3 },
            { 7379, 10, -4 },
            { -165, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00626AE000000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1009242, 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 { 65974, 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 {
                "12013929 2 18273498987303404243",
                "12559415 86 17894630327646158534",
                "12559415 90 18342174492496601985",
                "14251920 1 18410573989446424934",
                "14251920 17 9007060162610349950",
                "15061470 23 18272651272444102305",
                "15219723 13 17749383733241560938",
                "15274700 256 18413107256823942121",
                "15343295 29 18409726258873849669",
                "15424357 1 18410295817848476931",
                "16728433 110 17131832093452853176",
                "21026386 74 17968946431414368268",
                "232437 2 18260546749894024966",
                "3092352 35 18114181978492776579",
                "54131252 152 17418374723815257719",
                "9663363 56 16773798103728125851"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 86731, 10, -2 },
                { 9966, 10, -2 },
                { 237, 10, -2 },
                { 122, 10, -2 },
                { 2436, 10, -2 },
                { 19, 10, -2 },
                { 5, 10, -2 },
                { -175, 10, -1 },
                { 471, 10, -2 },
                { 822, 10, -2 },
                { 1, 10, -1 },
                { -511, 10, -2 },
                { -17, 10, -2 },
                { -234, 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 { 1778896, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4992, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            30,
            47,
            28,
            31,
            17,
            41,
            10,
            9,
            50,
            46,
            4,
            2,
            54,
            15,
            52,
            53,
            32,
            21,
            7,
            16,
            38,
            36,
            22,
            20,
            33,
            27,
            23,
            55,
            39,
            12,
            5,
            18,
            51,
            37,
            19,
            25,
            14,
            43,
            8,
            6,
            34,
            3,
            35,
            40,
            45,
            29,
            24,
            49,
            44,
            26,
            13,
            48,
            42,
            11
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "51",
        "1 -0.3",
        "10 0.09",
        "11 -0.19",
        "14 -0.15",
        "15 -0.14",
        "16 0.14",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.68",
        "20 0.14",
        "22 0.28",
        "23 -0.07",
        "24 0.14",
        "25 -0.28",
        "26 -0.14",
        "29 0.14",
        "3 -0.68",
        "30 0.14",
        "31 -0.06",
        "32 -0.15",
        "33 -0.06",
        "34 -0.15",
        "35 -0.07",
        "36 -0.15",
        "37 0.14",
        "38 -0.15",
        "39 -0.15",
        "4 0.09",
        "40 -0.15",
        "41 -0.14",
        "42 -0.15",
        "43 0.14",
        "5 -0.04",
        "52 0.15",
        "59 0.4",
        "6 0.09",
        "60 0.15",
        "64 0.15",
        "65 0.15",
        "66 0.15",
        "7 0.09",
        "81 0.4",
        "85 0.15",
        "86 0.15",
        "87 0.15",
        "9 0.28",
        "91 0.15",
        "92 0.15",
        "93 0.15",
        "94 0.15"
      }
    },
    {
      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 { 98, 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 {
        "13",
        "1 1 acceptor",
        "1 16 hydrophobe",
        "1 2 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "1 3 donor",
        "1 30 hydrophobe",
        "1 37 hydrophobe",
        "1 43 hydrophobe",
        "3 20 27 28 hydrophobe",
        "3 6 12 13 hydrophobe",
        "6 20 21 22 23 24 25 rings",
        "7 1 4 5 6 7 8 9 rings"
      }
    }
  },
  count {
    heavy-atom 43,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 8,
    bond-chiral-def 8,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}