PC-Compounds ::= {
  {
    id {
      id cid 21070
    },
    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
      },
      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,
        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,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        8,
        20,
        20,
        22,
        55,
        5,
        8,
        9,
        14,
        6,
        10,
        29,
        7,
        13,
        30,
        11,
        15,
        31,
        12,
        32,
        11,
        33,
        34,
        12,
        35,
        36,
        37,
        38,
        39,
        40,
        16,
        41,
        42,
        43,
        44,
        45,
        17,
        18,
        17,
        46,
        47,
        19,
        21,
        48,
        22,
        49,
        23,
        22,
        50,
        24,
        51,
        52,
        25,
        53,
        54,
        26,
        56,
        57,
        27,
        58,
        59,
        28,
        60,
        61,
        62,
        63,
        64
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 8,
        bottom 9,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 10,
        bottom 6,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 13,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 15,
        bottom 11,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 12,
        bottom 4,
        below 32,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { 24352, 10, -4 },
              { 38344, 10, -4 },
              { -84565, 10, -4 },
              { -287, 10, -4 },
              { -962, 10, -3 },
              { -23994, 10, -4 },
              { -29455, 10, -4 },
              { 13036, 10, -4 },
              { -5252, 10, -4 },
              { -2103, 10, -4 },
              { -20016, 10, -4 },
              { 12714, 10, -4 },
              { -33221, 10, -4 },
              { 724, 10, -4 },
              { -44094, 10, -4 },
              { -4699, 10, -3 },
              { -52317, 10, -4 },
              { -49981, 10, -4 },
              { -65873, 10, -4 },
              { 36591, 10, -4 },
              { -63482, 10, -4 },
              { -71421, 10, -4 },
              { 47575, 10, -4 },
              { 61578, 10, -4 },
              { 72567, 10, -4 },
              { 86465, 10, -4 },
              { 97454, 10, -4 },
              { 111271, 10, -4 },
              { -9904, 10, -4 },
              { -24156, 10, -4 },
              { -29457, 10, -4 },
              { 13266, 10, -4 },
              { 935, 10, -4 },
              { -4291, 10, -4 },
              { -4001, 10, -4 },
              { -4946, 10, -4 },
              { -23039, 10, -4 },
              { -20938, 10, -4 },
              { 16832, 10, -4 },
              { 18543, 10, -4 },
              { -34123, 10, -4 },
              { -29192, 10, -4 },
              { 7545, 10, -4 },
              { -8888, 10, -4 },
              { 4538, 10, -4 },
              { -46444, 10, -4 },
              { -53998, 10, -4 },
              { -44207, 10, -4 },
              { -72141, 10, -4 },
              { -6766, 10, -3 },
              { 45856, 10, -4 },
              { 4676, 10, -3 },
              { 6229, 10, -3 },
              { 63179, 10, -4 },
              { -86691, 10, -4 },
              { 71113, 10, -4 },
              { 71784, 10, -4 },
              { 87834, 10, -4 },
              { 87285, 10, -4 },
              { 96824, 10, -4 },
              { 96043, 10, -4 },
              { 11313, 10, -3 },
              { 118974, 10, -4 },
              { 112337, 10, -4 }
            },
            y {
              { 796, 10, -4 },
              { -14237, 10, -4 },
              { 12432, 10, -4 },
              { -232, 10, -4 },
              { -12084, 10, -4 },
              { -948, 10, -3 },
              { 2934, 10, -4 },
              { -6146, 10, -4 },
              { 11988, 10, -4 },
              { -24131, 10, -4 },
              { 15151, 10, -4 },
              { -20744, 10, -4 },
              { -214, 10, -2 },
              { 3383, 10, -4 },
              { 5563, 10, -4 },
              { -18698, 10, -4 },
              { -4864, 10, -4 },
              { 18112, 10, -4 },
              { -2377, 10, -4 },
              { -432, 10, -3 },
              { 20421, 10, -4 },
              { 10194, 10, -4 },
              { 4377, 10, -4 },
              { -6, 10, -3 },
              { 8806, 10, -4 },
              { 3957, 10, -4 },
              { 12621, 10, -4 },
              { 8036, 10, -4 },
              { -13489, 10, -4 },
              { -7492, 10, -4 },
              { 457, 10, -4 },
              { -5974, 10, -4 },
              { 20773, 10, -4 },
              { 1017, 10, -3 },
              { -25435, 10, -4 },
              { -33433, 10, -4 },
              { 23205, 10, -4 },
              { 19219, 10, -4 },
              { -27475, 10, -4 },
              { -22237, 10, -4 },
              { -23168, 10, -4 },
              { -30587, 10, -4 },
              { 11839, 10, -4 },
              { 6305, 10, -4 },
              { -4904, 10, -4 },
              { -19919, 10, -4 },
              { -26229, 10, -4 },
              { 26348, 10, -4 },
              { -10364, 10, -4 },
              { 30273, 10, -4 },
              { 14658, 10, -4 },
              { 4073, 10, -4 },
              { 52, 10, -4 },
              { -10459, 10, -4 },
              { 21681, 10, -4 },
              { 19162, 10, -4 },
              { 8751, 10, -4 },
              { -6464, 10, -4 },
              { 4174, 10, -4 },
              { 12226, 10, -4 },
              { 23082, 10, -4 },
              { -2305, 10, -4 },
              { 14361, 10, -4 },
              { 8637, 10, -4 }
            },
            z {
              { 106, 10, -4 },
              { -10398, 10, -4 },
              { 5342, 10, -4 },
              { 213, 10, -4 },
              { -2975, 10, -4 },
              { 1523, 10, -4 },
              { -6165, 10, -4 },
              { -4778, 10, -4 },
              { -7608, 10, -4 },
              { 2614, 10, -4 },
              { -4533, 10, -4 },
              { 154, 10, -4 },
              { -1088, 10, -4 },
              { 15254, 10, -4 },
              { -2739, 10, -4 },
              { 4902, 10, -4 },
              { 2069, 10, -4 },
              { -5105, 10, -4 },
              { 4855, 10, -4 },
              { -3454, 10, -4 },
              { -238, 10, -3 },
              { 2645, 10, -4 },
              { 2253, 10, -4 },
              { -1975, 10, -4 },
              { 3968, 10, -4 },
              { -205, 10, -4 },
              { 5946, 10, -4 },
              { 1561, 10, -4 },
              { -13911, 10, -4 },
              { 12316, 10, -4 },
              { -16895, 10, -4 },
              { -15766, 10, -4 },
              { -5413, 10, -4 },
              { -18393, 10, -4 },
              { 13325, 10, -4 },
              { -2411, 10, -4 },
              { -11326, 10, -4 },
              { 5609, 10, -4 },
              { -7449, 10, -4 },
              { 9314, 10, -4 },
              { -11884, 10, -4 },
              { 332, 10, -3 },
              { 16731, 10, -4 },
              { 19562, 10, -4 },
              { 21302, 10, -4 },
              { 15796, 10, -4 },
              { 1099, 10, -4 },
              { -9195, 10, -4 },
              { 8769, 10, -4 },
              { -4281, 10, -4 },
              { -1134, 10, -4 },
              { 13177, 10, -4 },
              { -12924, 10, -4 },
              { 1141, 10, -4 },
              { 3208, 10, -4 },
              { 664, 10, -4 },
              { 14907, 10, -4 },
              { 2931, 10, -4 },
              { -1114, 10, -3 },
              { 16882, 10, -4 },
              { 2988, 10, -4 },
              { 4633, 10, -4 },
              { 6082, 10, -4 },
              { -9317, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000524E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 708578, 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 { 40694, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10 15 18259984859752774281",
                  "10076449 9 12751521773307368226",
                  "10165383 225 18413106151887835521",
                  "10369192 42 18412822473682644996",
                  "106641 1 17748828518223175209",
                  "10835480 77 18343021060240530620",
                  "11135609 99 8862644812160645953",
                  "11135926 11 18113610183904103975",
                  "11315181 36 17632580452912244075",
                  "11409948 35 18130793297460574286",
                  "12089408 11 18040713702440481500",
                  "12236239 1 17530684294596620599",
                  "12741549 16 14418135115360440215",
                  "12838862 33 18261662711098682973",
                  "14251764 18 17749104500917668762",
                  "14251764 46 18273495680895770488",
                  "14428016 248 17749114418166305060",
                  "15183329 4 11671783758302799772",
                  "15247644 1 14201401585947157513",
                  "15461852 350 17632571694978101239",
                  "15510794 2 18202005426426388806",
                  "155225 1 18343302552434553353",
                  "16989713 51 17487330684474555111",
                  "18603816 31 13912614887472310593",
                  "20721686 146 17845095065774097517",
                  "21033648 29 18200581600963192338",
                  "21150785 3 13470688148459320312",
                  "21792961 116 17703513216975469664",
                  "23559900 14 18272928340742097921",
                  "246663 6 11530481125872306296",
                  "24771293 8 18410013217231859965",
                  "335352 9 18411415129275331925",
                  "4073 2 18186809088302412978",
                  "44280117 145 18128533954101800582",
                  "44802255 64 16415476022487199565",
                  "5104073 3 18115312147127191419",
                  "54039377 194 10951758704084252085",
                  "5758199 1 18409168792201098075",
                  "5937810 71 17489033656398057273",
                  "59567204 34 18411136935384934505",
                  "59682541 35 18114185245749221913",
                  "636775 72 18412825763670609553",
                  "9663363 56 17530683204951722885",
                  "9953998 17 18260547844039527477"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55862, 10, -2 },
                  { 2819, 10, -2 },
                  { 208, 10, -2 },
                  { 85, 10, -2 },
                  { 6832, 10, -2 },
                  { 64, 10, -2 },
                  { -9, 10, -2 },
                  { -1593, 10, -2 },
                  { -433, 10, -2 },
                  { -255, 10, -2 },
                  { 9, 10, -2 },
                  { 1, 10, -2 },
                  { -4, 10, -2 },
                  { 85, 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 { 1175994, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3131, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              16,
              19,
              8,
              14,
              10,
              2,
              4,
              3,
              15,
              21,
              7,
              17,
              6,
              11,
              13,
              23,
              18,
              5,
              20,
              9,
              22,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.43",
          "15 -0.14",
          "16 0.14",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.66",
          "21 -0.15",
          "22 0.08",
          "23 0.06",
          "3 -0.53",
          "48 0.15",
          "49 0.15",
          "50 0.15",
          "55 0.45",
          "7 0.14",
          "8 0.28"
        }
      },
      {
        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 { 84, 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 {
          "8",
          "1 2 acceptor",
          "1 28 hydrophobe",
          "1 3 donor",
          "5 23 24 25 26 27 hydrophobe",
          "5 4 5 8 10 12 rings",
          "6 15 17 18 19 21 22 rings",
          "6 4 5 6 7 9 11 rings",
          "6 6 7 13 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}