PC-Compounds ::= {
  {
    id {
      id cid 52354867
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 8,
          value 1
        },
        {
          aid 9,
          value 1
        },
        {
          aid 10,
          value 1
        },
        {
          aid 12,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        33,
        33
      },
      aid2 {
        14,
        20,
        17,
        25,
        18,
        55,
        20,
        24,
        21,
        64,
        22,
        65,
        25,
        31,
        13,
        23,
        41,
        42,
        15,
        46,
        47,
        48,
        19,
        29,
        53,
        54,
        27,
        72,
        73,
        33,
        76,
        77,
        78,
        14,
        16,
        34,
        18,
        35,
        16,
        17,
        36,
        37,
        38,
        18,
        39,
        40,
        21,
        22,
        43,
        21,
        44,
        45,
        24,
        26,
        28,
        49,
        50,
        51,
        52,
        27,
        56,
        57,
        58,
        59,
        30,
        60,
        61,
        62,
        63,
        66,
        67,
        68,
        32,
        69,
        70,
        32,
        33,
        71,
        74,
        75
      },
      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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 8,
        top 14,
        bottom 16,
        below 34,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 13,
        bottom 18,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 9,
        top 16,
        bottom 17,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 2,
        top 18,
        bottom 15,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 3,
        top 17,
        bottom 14,
        below 40,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 10,
        top 22,
        bottom 21,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 1,
        top 4,
        bottom 21,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 5,
        top 20,
        bottom 19,
        below 45,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 6,
        top 24,
        bottom 19,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 2,
        top 7,
        bottom 27,
        below 56,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 11,
        top 25,
        bottom 30,
        below 60,
        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
        },
        conformers {
          {
            x {
              { 19502, 10, -4 },
              { -27689, 10, -4 },
              { -2374, 10, -4 },
              { 22908, 10, -4 },
              { 38173, 10, -4 },
              { 53166, 10, -4 },
              { -41892, 10, -4 },
              { 15465, 10, -4 },
              { -3274, 10, -3 },
              { 57753, 10, -4 },
              { -55593, 10, -4 },
              { -59887, 10, -4 },
              { 511, 10, -3 },
              { 7367, 10, -4 },
              { -19675, 10, -4 },
              { -8613, 10, -4 },
              { -17829, 10, -4 },
              { -3945, 10, -4 },
              { 51365, 10, -4 },
              { 28654, 10, -4 },
              { 41534, 10, -4 },
              { 44483, 10, -4 },
              { 18153, 10, -4 },
              { 31514, 10, -4 },
              { -35976, 10, -4 },
              { 41479, 10, -4 },
              { -46377, 10, -4 },
              { 28553, 10, -4 },
              { 64862, 10, -4 },
              { -54261, 10, -4 },
              { -51368, 10, -4 },
              { -57166, 10, -4 },
              { -54662, 10, -4 },
              { 6481, 10, -4 },
              { 7718, 10, -4 },
              { -20411, 10, -4 },
              { -10196, 10, -4 },
              { -9233, 10, -4 },
              { -18656, 10, -4 },
              { -3236, 10, -4 },
              { 12938, 10, -4 },
              { 24332, 10, -4 },
              { 59589, 10, -4 },
              { 30954, 10, -4 },
              { 45773, 10, -4 },
              { -34501, 10, -4 },
              { -33106, 10, -4 },
              { -40567, 10, -4 },
              { 21731, 10, -4 },
              { 8813, 10, -4 },
              { 33455, 10, -4 },
              { 26073, 10, -4 },
              { 64527, 10, -4 },
              { 5088, 10, -3 },
              { -2692, 10, -4 },
              { -29383, 10, -4 },
              { 50618, 10, -4 },
              { 33995, 10, -4 },
              { 37799, 10, -4 },
              { -41332, 10, -4 },
              { 30694, 10, -4 },
              { 3793, 10, -3 },
              { 25076, 10, -4 },
              { 46437, 10, -4 },
              { 48401, 10, -4 },
              { 7055, 10, -3 },
              { 57621, 10, -4 },
              { 71682, 10, -4 },
              { -63624, 10, -4 },
              { -48414, 10, -4 },
              { -64405, 10, -4 },
              { -5031, 10, -3 },
              { -61983, 10, -4 },
              { -62269, 10, -4 },
              { -45694, 10, -4 },
              { -53119, 10, -4 },
              { -68585, 10, -4 },
              { -61964, 10, -4 }
            },
            y {
              { 5258, 10, -4 },
              { -1302, 10, -4 },
              { -12931, 10, -4 },
              { -12812, 10, -4 },
              { -11895, 10, -4 },
              { -2864, 10, -3 },
              { -2345, 10, -4 },
              { 31063, 10, -4 },
              { 24168, 10, -4 },
              { -2921, 10, -4 },
              { -7695, 10, -4 },
              { 10789, 10, -4 },
              { 23924, 10, -4 },
              { 8825, 10, -4 },
              { 20435, 10, -4 },
              { 28107, 10, -4 },
              { 5299, 10, -4 },
              { 942, 10, -4 },
              { -12388, 10, -4 },
              { -1019, 10, -4 },
              { -4341, 10, -4 },
              { -23834, 10, -4 },
              { 44944, 10, -4 },
              { -18905, 10, -4 },
              { -973, 10, -3 },
              { -35828, 10, -4 },
              { -17128, 10, -4 },
              { 51215, 10, -4 },
              { 8441, 10, -4 },
              { -26724, 10, -4 },
              { -9306, 10, -4 },
              { -2067, 10, -3 },
              { -2996, 10, -4 },
              { 27022, 10, -4 },
              { 6134, 10, -4 },
              { 23477, 10, -4 },
              { 3886, 10, -3 },
              { 26262, 10, -4 },
              { 2389, 10, -4 },
              { 1676, 10, -4 },
              { 30968, 10, -4 },
              { 25896, 10, -4 },
              { -16457, 10, -4 },
              { 6001, 10, -4 },
              { 4893, 10, -4 },
              { 34276, 10, -4 },
              { 21713, 10, -4 },
              { 19368, 10, -4 },
              { 4445, 10, -3 },
              { 50606, 10, -4 },
              { -11905, 10, -4 },
              { -27289, 10, -4 },
              { -823, 10, -3 },
              { 745, 10, -4 },
              { -1389, 10, -3 },
              { -17324, 10, -4 },
              { -3928, 10, -3 },
              { -33605, 10, -4 },
              { -44335, 10, -4 },
              { -22731, 10, -4 },
              { 61449, 10, -4 },
              { 45563, 10, -4 },
              { 51604, 10, -4 },
              { -13728, 10, -4 },
              { -35448, 10, -4 },
              { 4786, 10, -4 },
              { 16132, 10, -4 },
              { 12541, 10, -4 },
              { -29801, 10, -4 },
              { -3587, 10, -3 },
              { -25785, 10, -4 },
              { -1361, 10, -4 },
              { -12784, 10, -4 },
              { -8609, 10, -4 },
              { -2315, 10, -4 },
              { 16984, 10, -4 },
              { 11024, 10, -4 },
              { 14888, 10, -4 }
            },
            z {
              { -10313, 10, -4 },
              { -13546, 10, -4 },
              { -7222, 10, -4 },
              { 4286, 10, -4 },
              { -20674, 10, -4 },
              { 17682, 10, -4 },
              { 5207, 10, -4 },
              { 3244, 10, -4 },
              { -577, 10, -4 },
              { 9289, 10, -4 },
              { -20596, 10, -4 },
              { 24296, 10, -4 },
              { -4786, 10, -4 },
              { -365, 10, -3 },
              { -6724, 10, -4 },
              { 444, 10, -4 },
              { -5571, 10, -4 },
              { -10361, 10, -4 },
              { -417, 10, -4 },
              { -1367, 10, -4 },
              { -902, 10, -3 },
              { 7383, 10, -4 },
              { -1299, 10, -4 },
              { 13911, 10, -4 },
              { -5577, 10, -4 },
              { -1744, 10, -4 },
              { -14143, 10, -4 },
              { 7725, 10, -4 },
              { 2892, 10, -4 },
              { -515, 10, -3 },
              { 12489, 10, -4 },
              { 825, 10, -3 },
              { 25639, 10, -4 },
              { -15225, 10, -4 },
              { 701, 10, -3 },
              { -17229, 10, -4 },
              { -989, 10, -4 },
              { 11259, 10, -4 },
              { 5006, 10, -4 },
              { -21279, 10, -4 },
              { 13228, 10, -4 },
              { 2623, 10, -4 },
              { -6431, 10, -4 },
              { 6743, 10, -4 },
              { -13037, 10, -4 },
              { -1337, 10, -4 },
              { 9407, 10, -4 },
              { -5218, 10, -4 },
              { -11631, 10, -4 },
              { -859, 10, -4 },
              { 22131, 10, -4 },
              { 18419, 10, -4 },
              { 1494, 10, -3 },
              { 16006, 10, -4 },
              { 2449, 10, -4 },
              { -1111, 10, -4 },
              { -6712, 10, -4 },
              { -9391, 10, -4 },
              { 4117, 10, -4 },
              { -22101, 10, -4 },
              { 4491, 10, -4 },
              { 7484, 10, -4 },
              { 18101, 10, -4 },
              { -25462, 10, -4 },
              { 22733, 10, -4 },
              { -5692, 10, -4 },
              { 13, 10, -3 },
              { 10388, 10, -4 },
              { -9959, 10, -4 },
              { -3559, 10, -4 },
              { 14529, 10, -4 },
              { -26584, 10, -4 },
              { -2669, 10, -3 },
              { 3116, 10, -3 },
              { 31884, 10, -4 },
              { 19648, 10, -4 },
              { 18807, 10, -4 },
              { 335, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "031EDF3300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 868168, 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 { 116836, 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 {
                  "10074138 170 17837200481295651288",
                  "10928967 22 18334573525627762139",
                  "11049842 53 14566418470296361205",
                  "11763715 3 18192734258360186468",
                  "11796584 16 17240473707004922491",
                  "12107183 9 18270415914625277561",
                  "12422481 6 17845946113042205151",
                  "12596602 18 17847065484372041034",
                  "12633257 1 18130239202832372109",
                  "13103583 49 18343313561084280731",
                  "13540713 4 18188753051094374621",
                  "13782708 43 16877665681797210891",
                  "13955234 65 18195242449930007368",
                  "14028597 1 17630616828109168824",
                  "14739800 52 16915377938529535721",
                  "14849402 71 18194971961696196968",
                  "15163728 17 10015574056076819280",
                  "15927050 60 17835517502908349198",
                  "1813 80 18343589533532437948",
                  "19319366 153 18116719702341361878",
                  "19377110 9 18408890637529395774",
                  "19841028 212 18052535762974542039",
                  "20642791 268 17989216936227358405",
                  "21033648 29 16558463102225000062",
                  "21703447 108 18337094778640854157",
                  "21796203 349 18265921136048323698",
                  "22393880 68 12901543594088503679",
                  "2260408 40 17346328098084150796",
                  "23559900 14 18336245917388963117",
                  "25222932 49 18410852175190772574",
                  "3117164 225 18342466915656388337",
                  "314194 84 18334295378886228030",
                  "3737641 26 18266745688080822242",
                  "445580 182 17775292634307807019",
                  "5104073 3 18265328418182495298",
                  "6034566 193 10591748918483087275",
                  "6431902 208 18259984868633352931",
                  "7970288 3 18409443687473456543"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61313, 10, -2 },
                  { 1586, 10, -2 },
                  { 49, 10, -1 },
                  { 173, 10, -2 },
                  { 625, 10, -2 },
                  { 551, 10, -2 },
                  { -52, 10, -2 },
                  { -1135, 10, -2 },
                  { -505, 10, -2 },
                  { -549, 10, -2 },
                  { -94, 10, -2 },
                  { 224, 10, -2 },
                  { -56, 10, -2 },
                  { -113, 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 { 1248049, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3514, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              140,
              11,
              120,
              59,
              135,
              18,
              77,
              78,
              39,
              28,
              131,
              113,
              53,
              14,
              79,
              100,
              64,
              89,
              85,
              125,
              104,
              8,
              127,
              70,
              81,
              91,
              68,
              111,
              88,
              32,
              132,
              76,
              34,
              123,
              119,
              96,
              138,
              33,
              105,
              90,
              50,
              95,
              83,
              134,
              137,
              37,
              38,
              94,
              139,
              98,
              63,
              4,
              3,
              58,
              55,
              40,
              42,
              72,
              52,
              19,
              103,
              5,
              93,
              136,
              115,
              43,
              118,
              46,
              15,
              86,
              47,
              61,
              114,
              73,
              29,
              56,
              128,
              45,
              24,
              126,
              23,
              51,
              36,
              92,
              80,
              122,
              116,
              9,
              108,
              54,
              69,
              31,
              41,
              66,
              102,
              133,
              65,
              87,
              2,
              107,
              48,
              44,
              27,
              20,
              124,
              97,
              26,
              82,
              30,
              112,
              60,
              71,
              22,
              74,
              141,
              84,
              49,
              21,
              67,
              10,
              110,
              35,
              101,
              99,
              130,
              129,
              12,
              121,
              62,
              16,
              57,
              75,
              117,
              7,
              17,
              109,
              6,
              13,
              106,
              25
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "46",
          "1 -0.56",
          "10 -0.91",
          "11 -0.99",
          "12 -0.85",
          "13 0.5",
          "14 0.28",
          "15 0.5",
          "17 0.28",
          "18 0.28",
          "19 0.5",
          "2 -0.56",
          "20 0.56",
          "21 0.28",
          "22 0.28",
          "23 0.5",
          "24 0.28",
          "25 0.56",
          "27 0.27",
          "29 0.5",
          "3 -0.68",
          "30 0.14",
          "31 -0.06",
          "32 -0.29",
          "33 0.64",
          "4 -0.56",
          "41 0.45",
          "42 0.45",
          "46 0.45",
          "47 0.45",
          "48 0.45",
          "5 -0.68",
          "53 0.45",
          "54 0.45",
          "55 0.4",
          "6 -0.68",
          "64 0.4",
          "65 0.4",
          "7 -0.36",
          "71 0.15",
          "72 0.36",
          "73 0.36",
          "76 0.45",
          "77 0.45",
          "78 0.45",
          "8 -0.91",
          "9 -0.85"
        }
      },
      {
        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 { 112, 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 {
          "23",
          "1 1 acceptor",
          "1 10 cation",
          "1 10 donor",
          "1 11 cation",
          "1 11 donor",
          "1 12 cation",
          "1 12 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 cation",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "6 13 14 15 16 17 18 rings",
          "6 4 19 20 21 22 24 rings",
          "6 7 25 27 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 11,
      atom-chiral-def 11,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}