PC-Compounds ::= {
  {
    id {
      id cid 442105
    },
    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
      },
      element {
        n,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        33,
        33,
        34,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        38,
        38,
        39
      },
      aid2 {
        9,
        15,
        24,
        10,
        16,
        26,
        9,
        17,
        50,
        10,
        18,
        51,
        22,
        29,
        36,
        22,
        32,
        68,
        8,
        9,
        11,
        13,
        10,
        12,
        14,
        40,
        41,
        15,
        42,
        43,
        16,
        44,
        45,
        17,
        21,
        18,
        23,
        46,
        47,
        48,
        49,
        20,
        30,
        20,
        22,
        25,
        27,
        28,
        31,
        52,
        53,
        33,
        54,
        55,
        56,
        57,
        29,
        58,
        59,
        60,
        61,
        62,
        32,
        35,
        31,
        63,
        64,
        65,
        34,
        66,
        67,
        37,
        34,
        69,
        70,
        38,
        71,
        72,
        73,
        74,
        39,
        75,
        39,
        76,
        77
      },
      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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 11,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 12,
        bottom 10,
        below 14,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 3,
        bottom 7,
        below 40,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 2,
        top 8,
        bottom 4,
        below 41,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 20,
        top 22,
        bottom 25,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 5,
        top 6,
        bottom 19,
        below 53,
        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
        },
        conformers {
          {
            x {
              { -1253, 10, -3 },
              { -51009, 10, -4 },
              { 4708, 10, -4 },
              { -38515, 10, -4 },
              { 48856, 10, -4 },
              { 33647, 10, -4 },
              { -1703, 10, -3 },
              { -28387, 10, -4 },
              { -8975, 10, -4 },
              { -39033, 10, -4 },
              { -22227, 10, -4 },
              { -36444, 10, -4 },
              { -6344, 10, -4 },
              { -2345, 10, -3 },
              { -13895, 10, -4 },
              { -50921, 10, -4 },
              { 5818, 10, -4 },
              { -29791, 10, -4 },
              { 30542, 10, -4 },
              { 17171, 10, -4 },
              { -7397, 10, -4 },
              { 35616, 10, -4 },
              { -14108, 10, -4 },
              { -2984, 10, -4 },
              { 42529, 10, -4 },
              { -63377, 10, -4 },
              { 29341, 10, -4 },
              { 16247, 10, -4 },
              { 54512, 10, -4 },
              { -26751, 10, -4 },
              { 4036, 10, -4 },
              { 31282, 10, -4 },
              { -11093, 10, -4 },
              { -17367, 10, -4 },
              { 26569, 10, -4 },
              { 57725, 10, -4 },
              { 30104, 10, -4 },
              { 25603, 10, -4 },
              { 27324, 10, -4 },
              { -12599, 10, -4 },
              { -36375, 10, -4 },
              { -21091, 10, -4 },
              { -32763, 10, -4 },
              { -35573, 10, -4 },
              { -33818, 10, -4 },
              { -19021, 10, -4 },
              { -419, 10, -3 },
              { -53453, 10, -4 },
              { -57792, 10, -4 },
              { 12412, 10, -4 },
              { -45009, 10, -4 },
              { -16628, 10, -4 },
              { 29337, 10, -4 },
              { -951, 10, -3 },
              { -2135, 10, -4 },
              { 7001, 10, -4 },
              { -6409, 10, -4 },
              { 44012, 10, -4 },
              { 41786, 10, -4 },
              { -65419, 10, -4 },
              { -63039, 10, -4 },
              { -7185, 10, -3 },
              { 24548, 10, -4 },
              { 62807, 10, -4 },
              { 57994, 10, -4 },
              { -31527, 10, -4 },
              { 3464, 10, -4 },
              { 37181, 10, -4 },
              { -3928, 10, -4 },
              { -14899, 10, -4 },
              { 25075, 10, -4 },
              { 53124, 10, -4 },
              { 60301, 10, -4 },
              { 67038, 10, -4 },
              { 31347, 10, -4 },
              { 23404, 10, -4 },
              { 26439, 10, -4 }
            },
            y {
              { 19032, 10, -4 },
              { 8345, 10, -4 },
              { 578, 10, -3 },
              { -11995, 10, -4 },
              { 16684, 10, -4 },
              { 2521, 10, -4 },
              { 12828, 10, -4 },
              { 3164, 10, -4 },
              { 851, 10, -3 },
              { 1963, 10, -4 },
              { 26942, 10, -4 },
              { 7796, 10, -4 },
              { 12845, 10, -4 },
              { -1102, 10, -3 },
              { 31447, 10, -4 },
              { 5048, 10, -4 },
              { 8858, 10, -4 },
              { -19116, 10, -4 },
              { 3295, 10, -4 },
              { 7853, 10, -4 },
              { 16113, 10, -4 },
              { 11454, 10, -4 },
              { -16225, 10, -4 },
              { 20158, 10, -4 },
              { 4301, 10, -4 },
              { 4426, 10, -4 },
              { -107, 10, -2 },
              { 1113, 10, -3 },
              { 7126, 10, -4 },
              { -32594, 10, -4 },
              { 15253, 10, -4 },
              { -10313, 10, -4 },
              { -29826, 10, -4 },
              { -3796, 10, -3 },
              { -22633, 10, -4 },
              { 19496, 10, -4 },
              { -21813, 10, -4 },
              { -34293, 10, -4 },
              { -3388, 10, -3 },
              { -851, 10, -4 },
              { 7956, 10, -4 },
              { 33953, 10, -4 },
              { 27217, 10, -4 },
              { 18566, 10, -4 },
              { 2593, 10, -4 },
              { 39232, 10, -4 },
              { 35338, 10, -4 },
              { -5472, 10, -4 },
              { 11355, 10, -4 },
              { 5429, 10, -4 },
              { -16137, 10, -4 },
              { 1954, 10, -3 },
              { 203, 10, -2 },
              { -10467, 10, -4 },
              { 10638, 10, -4 },
              { 23107, 10, -4 },
              { 27601, 10, -4 },
              { -4637, 10, -4 },
              { 12935, 10, -4 },
              { -63, 10, -2 },
              { 6993, 10, -4 },
              { 9866, 10, -4 },
              { 10279, 10, -4 },
              { 11408, 10, -4 },
              { -2039, 10, -4 },
              { -38932, 10, -4 },
              { 1773, 10, -3 },
              { 4494, 10, -4 },
              { -34187, 10, -4 },
              { -4853, 10, -3 },
              { -22945, 10, -4 },
              { 26719, 10, -4 },
              { 10497, 10, -4 },
              { 24009, 10, -4 },
              { -2155, 10, -3 },
              { -43752, 10, -4 },
              { -43027, 10, -4 }
            },
            z {
              { -22556, 10, -4 },
              { -2261, 10, -4 },
              { -8249, 10, -4 },
              { -12635, 10, -4 },
              { -1389, 10, -4 },
              { -1704, 10, -3 },
              { 89, 10, -4 },
              { 3469, 10, -4 },
              { -12791, 10, -4 },
              { -8134, 10, -4 },
              { -3089, 10, -4 },
              { 15715, 10, -4 },
              { 10725, 10, -4 },
              { 4805, 10, -4 },
              { -14981, 10, -4 },
              { 11972, 10, -4 },
              { 5183, 10, -4 },
              { -4616, 10, -4 },
              { 7222, 10, -4 },
              { 13047, 10, -4 },
              { 24167, 10, -4 },
              { -5536, 10, -4 },
              { 13639, 10, -4 },
              { -33471, 10, -4 },
              { 16938, 10, -4 },
              { -8835, 10, -4 },
              { 1425, 10, -4 },
              { 26594, 10, -4 },
              { 8045, 10, -4 },
              { -5536, 10, -4 },
              { 32118, 10, -4 },
              { -12389, 10, -4 },
              { 12854, 10, -4 },
              { 3312, 10, -4 },
              { 7958, 10, -4 },
              { -1256, 10, -3 },
              { -20014, 10, -4 },
              { 356, 10, -4 },
              { -13551, 10, -4 },
              { -17126, 10, -4 },
              { -16888, 10, -4 },
              { 5257, 10, -4 },
              { -5998, 10, -4 },
              { 17519, 10, -4 },
              { 24989, 10, -4 },
              { -2072, 10, -3 },
              { -11652, 10, -4 },
              { 13785, 10, -4 },
              { 17703, 10, -4 },
              { -14706, 10, -4 },
              { -19147, 10, -4 },
              { 28649, 10, -4 },
              { -7171, 10, -4 },
              { 21531, 10, -4 },
              { -38823, 10, -4 },
              { -30056, 10, -4 },
              { -40743, 10, -4 },
              { 23089, 10, -4 },
              { 23655, 10, -4 },
              { -7926, 10, -4 },
              { -19479, 10, -4 },
              { -4521, 10, -4 },
              { 3351, 10, -3 },
              { 13763, 10, -4 },
              { 3124, 10, -4 },
              { -12939, 10, -4 },
              { 42683, 10, -4 },
              { -26288, 10, -4 },
              { 1976, 10, -3 },
              { 2805, 10, -4 },
              { 18697, 10, -4 },
              { -1939, 10, -3 },
              { -18255, 10, -4 },
              { -8968, 10, -4 },
              { -30792, 10, -4 },
              { 5229, 10, -4 },
              { -1935, 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 "0006BEF900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1802934, 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 { 93121, 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 {
                  "10366900 7 18059851800499226872",
                  "10675989 125 18197778786947325881",
                  "11513181 2 17989212542249884711",
                  "11578080 2 18265897943494216628",
                  "12107698 1 17702106855161386198",
                  "12156800 1 16251662365970906428",
                  "12788726 201 18260827081502619305",
                  "131258 38 13538756834740165085",
                  "13224815 77 18413108364070474926",
                  "13583140 156 17274535550809773849",
                  "13617811 41 18259978272048967597",
                  "14840074 17 18040158439186472421",
                  "14910302 57 18411417272326739132",
                  "150020 26 14473882364400270396",
                  "15849732 13 18113617924294481469",
                  "17349148 13 14996281418688634264",
                  "17980427 23 16806452599110597556",
                  "18608769 82 18267305520668643787",
                  "19319366 153 17846492643535665724",
                  "20691752 17 18040995124844305011",
                  "20764821 26 18118663453424358878",
                  "21285901 2 18335976489600059719",
                  "21987440 362 15587063009733810860",
                  "23559900 14 18128807724070595497",
                  "27425 322 17095524045174032003",
                  "469060 322 17827386528237081898",
                  "57527295 17 17703209751260093573"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 77272, 10, -2 },
                  { 1016, 10, -2 },
                  { 389, 10, -2 },
                  { 255, 10, -2 },
                  { 24, 10, -2 },
                  { 354, 10, -2 },
                  { -5, 10, -2 },
                  { -179, 10, -2 },
                  { 163, 10, -2 },
                  { 26, 10, -2 },
                  { 84, 10, -2 },
                  { 57, 10, -2 },
                  { -154, 10, -2 },
                  { 75, 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 { 1768866, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3975, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              7,
              8,
              3,
              6,
              9,
              2,
              5,
              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 {
          "50",
          "1 -0.81",
          "10 0.64",
          "13 -0.14",
          "14 -0.14",
          "15 0.27",
          "16 0.27",
          "17 0.1",
          "18 0.1",
          "19 0.29",
          "2 -0.81",
          "20 -0.14",
          "21 -0.15",
          "22 0.64",
          "23 -0.15",
          "24 0.27",
          "26 0.27",
          "27 -0.14",
          "28 -0.15",
          "29 0.27",
          "3 -0.87",
          "30 -0.15",
          "31 -0.15",
          "32 0.1",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.27",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.87",
          "5 -0.81",
          "50 0.4",
          "51 0.4",
          "52 0.15",
          "54 0.15",
          "6 -0.87",
          "63 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.4",
          "69 0.15",
          "7 0.14",
          "70 0.15",
          "71 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "8 0.14",
          "9 0.64"
        }
      },
      {
        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 { 44, 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 {
          "18",
          "1 1 cation",
          "1 2 cation",
          "1 3 cation",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "1 5 cation",
          "1 6 cation",
          "1 6 donor",
          "5 1 7 9 11 15 rings",
          "5 2 8 10 12 16 rings",
          "5 3 7 9 13 17 rings",
          "5 4 8 10 14 18 rings",
          "5 5 19 22 25 29 rings",
          "5 6 19 22 27 32 rings",
          "6 13 17 20 21 28 31 rings",
          "6 14 18 23 30 33 34 rings",
          "6 27 32 35 37 38 39 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}