PC-Compounds ::= {
  {
    id {
      id cid 53229983
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        36,
        37
      },
      aid2 {
        12,
        28,
        15,
        54,
        14,
        26,
        73,
        28,
        31,
        11,
        14,
        43,
        9,
        10,
        12,
        14,
        11,
        13,
        38,
        15,
        18,
        39,
        17,
        40,
        20,
        41,
        16,
        19,
        16,
        42,
        21,
        22,
        44,
        45,
        23,
        46,
        47,
        48,
        49,
        24,
        50,
        51,
        52,
        53,
        29,
        30,
        25,
        55,
        26,
        56,
        27,
        57,
        58,
        31,
        32,
        31,
        33,
        59,
        34,
        35,
        60,
        36,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        37,
        71,
        37,
        72,
        74
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 12,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 11,
        bottom 13,
        below 38,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 8,
        top 18,
        bottom 15,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 7,
        top 17,
        bottom 9,
        below 40,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 20,
        bottom 8,
        below 41,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 2,
        top 10,
        bottom 16,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 4,
        top 31,
        bottom 24,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 25,
        top 33,
        bottom 31,
        below 59,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 18,
        ltop 10,
        lbottom 46,
        right 23,
        rtop 55,
        rbottom 25,
        parity opposite,
        type planar
      },
      planar {
        left 20,
        ltop 12,
        lbottom 50,
        right 24,
        rtop 56,
        rbottom 26,
        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
        },
        conformers {
          {
            x {
              { -3464, 10, -4 },
              { 10948, 10, -4 },
              { 1644, 10, -4 },
              { 40081, 10, -4 },
              { 6527, 10, -4 },
              { 60896, 10, -4 },
              { -19163, 10, -4 },
              { -802, 10, -4 },
              { -14399, 10, -4 },
              { 8843, 10, -4 },
              { -2565, 10, -3 },
              { 5888, 10, -4 },
              { -17441, 10, -4 },
              { -549, 10, -3 },
              { 1664, 10, -4 },
              { -10586, 10, -4 },
              { -338, 10, -2 },
              { 21287, 10, -4 },
              { -28992, 10, -4 },
              { 18096, 10, -4 },
              { -14685, 10, -4 },
              { -4665, 10, -3 },
              { 33804, 10, -4 },
              { 30076, 10, -4 },
              { 4604, 10, -3 },
              { 42699, 10, -4 },
              { 49142, 10, -4 },
              { -1946, 10, -4 },
              { -58223, 10, -4 },
              { -4698, 10, -3 },
              { 51875, 10, -4 },
              { 49319, 10, -4 },
              { 61276, 10, -4 },
              { -12366, 10, -4 },
              { -70127, 10, -4 },
              { -58883, 10, -4 },
              { -70456, 10, -4 },
              { -14426, 10, -4 },
              { 12272, 10, -4 },
              { -32503, 10, -4 },
              { 8675, 10, -4 },
              { -1252, 10, -4 },
              { -24294, 10, -4 },
              { -36237, 10, -4 },
              { -28143, 10, -4 },
              { 1993, 10, -3 },
              { -2865, 10, -3 },
              { -28755, 10, -4 },
              { -38553, 10, -4 },
              { 16868, 10, -4 },
              { -8357, 10, -4 },
              { -25129, 10, -4 },
              { -13683, 10, -4 },
              { 138, 10, -2 },
              { 3541, 10, -3 },
              { 31039, 10, -4 },
              { 54497, 10, -4 },
              { 44698, 10, -4 },
              { 40544, 10, -4 },
              { -58086, 10, -4 },
              { -38045, 10, -4 },
              { 58783, 10, -4 },
              { 42951, 10, -4 },
              { 51477, 10, -4 },
              { 70202, 10, -4 },
              { 59448, 10, -4 },
              { 63533, 10, -4 },
              { -13492, 10, -4 },
              { -21866, 10, -4 },
              { -9182, 10, -4 },
              { -79137, 10, -4 },
              { -59142, 10, -4 },
              { 48444, 10, -4 },
              { -79724, 10, -4 }
            },
            y {
              { -17818, 10, -4 },
              { 42285, 10, -4 },
              { 1637, 10, -4 },
              { -25546, 10, -4 },
              { -25128, 10, -4 },
              { -418, 10, -3 },
              { 857, 10, -4 },
              { 5918, 10, -4 },
              { 8857, 10, -4 },
              { 1824, 10, -3 },
              { 3957, 10, -4 },
              { -7034, 10, -4 },
              { 23324, 10, -4 },
              { 2808, 10, -4 },
              { 31582, 10, -4 },
              { 33767, 10, -4 },
              { -7712, 10, -4 },
              { 17495, 10, -4 },
              { 24897, 10, -4 },
              { -12608, 10, -4 },
              { 48158, 10, -4 },
              { -9563, 10, -4 },
              { 17322, 10, -4 },
              { -1386, 10, -3 },
              { 16254, 10, -4 },
              { -19182, 10, -4 },
              { 1748, 10, -4 },
              { -26104, 10, -4 },
              { -2956, 10, -4 },
              { -17886, 10, -4 },
              { -7065, 10, -4 },
              { -29469, 10, -4 },
              { 1142, 10, -4 },
              { -36867, 10, -4 },
              { -4672, 10, -4 },
              { -19602, 10, -4 },
              { -12996, 10, -4 },
              { 3212, 10, -4 },
              { 18839, 10, -4 },
              { 12181, 10, -4 },
              { -403, 10, -3 },
              { 32166, 10, -4 },
              { -1335, 10, -4 },
              { -6078, 10, -4 },
              { -17064, 10, -4 },
              { 17315, 10, -4 },
              { 17096, 10, -4 },
              { 34404, 10, -4 },
              { 2411, 10, -3 },
              { -15895, 10, -4 },
              { 52947, 10, -4 },
              { 49282, 10, -4 },
              { 53684, 10, -4 },
              { 41823, 10, -4 },
              { 17616, 10, -4 },
              { -10467, 10, -4 },
              { 20641, 10, -4 },
              { 22384, 10, -4 },
              { -2261, 10, -4 },
              { 3574, 10, -4 },
              { -23113, 10, -4 },
              { -32983, 10, -4 },
              { -38312, 10, -4 },
              { -25379, 10, -4 },
              { 528, 10, -3 },
              { 6797, 10, -4 },
              { -9212, 10, -4 },
              { -40626, 10, -4 },
              { -32959, 10, -4 },
              { -45218, 10, -4 },
              { 476, 10, -4 },
              { -26086, 10, -4 },
              { -29193, 10, -4 },
              { -14333, 10, -4 }
            },
            z {
              { 8473, 10, -4 },
              { 1521, 10, -4 },
              { -22712, 10, -4 },
              { -12039, 10, -4 },
              { 27978, 10, -4 },
              { 5902, 10, -4 },
              { -1277, 10, -3 },
              { 1455, 10, -4 },
              { 9043, 10, -4 },
              { 2252, 10, -4 },
              { -371, 10, -4 },
              { 7646, 10, -4 },
              { 12852, 10, -4 },
              { -12842, 10, -4 },
              { -809, 10, -4 },
              { 7766, 10, -4 },
              { 5028, 10, -4 },
              { -6425, 10, -4 },
              { 22475, 10, -4 },
              { 769, 10, -4 },
              { 973, 10, -3 },
              { -2599, 10, -4 },
              { -1573, 10, -4 },
              { 6727, 10, -4 },
              { -10219, 10, -4 },
              { 375, 10, -4 },
              { -14261, 10, -4 },
              { 19205, 10, -4 },
              { 1523, 10, -4 },
              { -13787, 10, -4 },
              { -2003, 10, -4 },
              { 9563, 10, -4 },
              { -23512, 10, -4 },
              { 18763, 10, -4 },
              { -5543, 10, -4 },
              { -20853, 10, -4 },
              { -16731, 10, -4 },
              { 18462, 10, -4 },
              { 12708, 10, -4 },
              { -2827, 10, -4 },
              { 17856, 10, -4 },
              { -11367, 10, -4 },
              { -21252, 10, -4 },
              { 15604, 10, -4 },
              { 4623, 10, -4 },
              { -17203, 10, -4 },
              { 3016, 10, -3 },
              { 27873, 10, -4 },
              { 17214, 10, -4 },
              { -9511, 10, -4 },
              { 17267, 10, -4 },
              { 1276, 10, -3 },
              { 319, 10, -4 },
              { 1081, 10, -3 },
              { 9173, 10, -4 },
              { 17034, 10, -4 },
              { -4775, 10, -4 },
              { -19224, 10, -4 },
              { -1975, 10, -3 },
              { 1021, 10, -3 },
              { -17094, 10, -4 },
              { 5281, 10, -4 },
              { 10777, 10, -4 },
              { 19498, 10, -4 },
              { -1869, 10, -3 },
              { -32707, 10, -4 },
              { -26288, 10, -4 },
              { 8556, 10, -4 },
              { 2247, 10, -3 },
              { 25068, 10, -4 },
              { -2338, 10, -4 },
              { -29562, 10, -4 },
              { -15404, 10, -4 },
              { -22234, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032C399F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 983179, 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 { 56049, 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 {
                  "10622 236 18264198106901738266",
                  "10675989 125 18188206606594158928",
                  "10693767 8 18341882026714736703",
                  "11135609 187 18262803007193271412",
                  "11445158 3 16737253670653952473",
                  "11513181 2 18126019173894203454",
                  "11607047 403 16913100884271064417",
                  "12107698 1 18273213110122332645",
                  "12422481 6 17346050965234889349",
                  "12788726 201 18411709755257130530",
                  "1361 2 18342738537635418854",
                  "13911987 19 18113628892828819054",
                  "14040221 97 17317629891121979364",
                  "14068700 675 18343011186506460065",
                  "14347332 77 18341892957137089749",
                  "14681490 219 18410570699923885309",
                  "14787075 74 18334857220716832135",
                  "14931854 50 18260557718823696662",
                  "15183329 4 18343022216093467151",
                  "15420108 30 17768268820754661201",
                  "15439362 3 18120933078197211621",
                  "15775530 1 17684088367494768491",
                  "17492 89 18126285247250013774",
                  "18393751 57 17841680154540430634",
                  "18681886 176 18200579406926552067",
                  "19319366 153 17895463778550759986",
                  "20775438 99 17909808153243536247",
                  "21703447 108 18130500942039570248",
                  "23559900 14 18192433193251791224",
                  "24771293 8 18272927263074779992",
                  "283562 15 18263922146562289443",
                  "3633792 109 18113335301659488133",
                  "3729539 64 18186798084590431843",
                  "463206 1 18338797947779385551"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 72125, 10, -2 },
                  { 1405, 10, -2 },
                  { 465, 10, -2 },
                  { 206, 10, -2 },
                  { 628, 10, -2 },
                  { 375, 10, -2 },
                  { -5, 10, -2 },
                  { -898, 10, -2 },
                  { 855, 10, -2 },
                  { -4, 10, -2 },
                  { -257, 10, -2 },
                  { 44, 10, -2 },
                  { -102, 10, -2 },
                  { -277, 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 { 1533425, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3974, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              4,
              8,
              7,
              5,
              3,
              6,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.43",
          "10 0.14",
          "11 0.3",
          "12 0.42",
          "13 -0.28",
          "14 0.57",
          "15 0.42",
          "16 -0.28",
          "17 0.14",
          "18 -0.29",
          "19 0.14",
          "2 -0.68",
          "20 -0.29",
          "21 0.14",
          "22 -0.14",
          "23 -0.29",
          "24 -0.29",
          "25 0.14",
          "26 0.48",
          "27 0.06",
          "28 0.66",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.45",
          "34 0.06",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "4 -0.68",
          "43 0.37",
          "46 0.15",
          "5 -0.57",
          "50 0.15",
          "54 0.4",
          "55 0.15",
          "56 0.15",
          "6 -0.57",
          "60 0.15",
          "61 0.15",
          "7 -0.73",
          "71 0.15",
          "72 0.15",
          "73 0.4",
          "74 0.15",
          "8 0.06",
          "9 0.14"
        }
      },
      {
        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 { 54, 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 {
          "11",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "5 7 8 9 11 14 rings",
          "6 22 29 30 35 36 37 rings",
          "6 8 9 10 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 8,
      atom-chiral-def 7,
      atom-chiral-undef 1,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}