PC-Compounds ::= {
  {
    id {
      id cid 44263548
    },
    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
      },
      element {
        s,
        s,
        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,
        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,
        1,
        2,
        2,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        34
      },
      aid2 {
        3,
        4,
        7,
        19,
        14,
        30,
        22,
        60,
        22,
        8,
        9,
        11,
        12,
        35,
        10,
        14,
        36,
        13,
        37,
        38,
        13,
        22,
        17,
        18,
        39,
        23,
        16,
        24,
        25,
        26,
        20,
        21,
        20,
        40,
        21,
        41,
        27,
        28,
        42,
        43,
        29,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        31,
        54,
        32,
        55,
        30,
        56,
        57,
        33,
        58,
        33,
        59,
        34,
        61,
        62,
        63
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 7,
        top 12,
        bottom 11,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 10,
        bottom 14,
        below 36,
        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
        },
        conformers {
          {
            x {
              { 30077, 10, -4 },
              { -9983, 10, -4 },
              { 33064, 10, -4 },
              { 38255, 10, -4 },
              { 10847, 10, -4 },
              { 2596, 10, -4 },
              { 13862, 10, -4 },
              { 8219, 10, -4 },
              { 9702, 10, -4 },
              { 13974, 10, -4 },
              { 8629, 10, -4 },
              { -5168, 10, -4 },
              { 11258, 10, -4 },
              { -4747, 10, -4 },
              { -4274, 10, -3 },
              { -29653, 10, -4 },
              { -5501, 10, -4 },
              { -17078, 10, -4 },
              { 28374, 10, -4 },
              { -17743, 10, -4 },
              { -2932, 10, -3 },
              { 6915, 10, -4 },
              { -14877, 10, -4 },
              { -5541, 10, -3 },
              { -44122, 10, -4 },
              { -4431, 10, -3 },
              { 34072, 10, -4 },
              { 21306, 10, -4 },
              { -27097, 10, -4 },
              { -25842, 10, -4 },
              { 32701, 10, -4 },
              { 19936, 10, -4 },
              { 25634, 10, -4 },
              { 24172, 10, -4 },
              { 14995, 10, -4 },
              { 15455, 10, -4 },
              { 24784, 10, -4 },
              { 9195, 10, -4 },
              { 11924, 10, -4 },
              { 3544, 10, -4 },
              { -17182, 10, -4 },
              { -17709, 10, -4 },
              { -38265, 10, -4 },
              { -13779, 10, -4 },
              { -64613, 10, -4 },
              { -55666, 10, -4 },
              { -55805, 10, -4 },
              { -5385, 10, -3 },
              { -3643, 10, -3 },
              { -4317, 10, -3 },
              { -54049, 10, -4 },
              { -43483, 10, -4 },
              { -3664, 10, -3 },
              { 39609, 10, -4 },
              { 16782, 10, -4 },
              { -36343, 10, -4 },
              { -33485, 10, -4 },
              { 37193, 10, -4 },
              { 14405, 10, -4 },
              { 9852, 10, -4 },
              { 32385, 10, -4 },
              { 14686, 10, -4 },
              { 24225, 10, -4 }
            },
            y {
              { 6333, 10, -4 },
              { 12364, 10, -4 },
              { 8856, 10, -4 },
              { 11524, 10, -4 },
              { 5485, 10, -4 },
              { 26402, 10, -4 },
              { 1111, 10, -3 },
              { 7735, 10, -4 },
              { 24485, 10, -4 },
              { 35577, 10, -4 },
              { 19824, 10, -4 },
              { 528, 10, -4 },
              { 32305, 10, -4 },
              { 24477, 10, -4 },
              { -19713, 10, -4 },
              { -12664, 10, -4 },
              { -13259, 10, -4 },
              { 7718, 10, -4 },
              { -11054, 10, -4 },
              { -19855, 10, -4 },
              { 1122, 10, -4 },
              { 17927, 10, -4 },
              { 33225, 10, -4 },
              { -10622, 10, -4 },
              { -26778, 10, -4 },
              { -30637, 10, -4 },
              { -1724, 10, -3 },
              { -18633, 10, -4 },
              { 29942, 10, -4 },
              { 18809, 10, -4 },
              { -31005, 10, -4 },
              { -32397, 10, -4 },
              { -38585, 10, -4 },
              { -53303, 10, -4 },
              { 467, 10, -4 },
              { 26273, 10, -4 },
              { 37253, 10, -4 },
              { 45091, 10, -4 },
              { 40571, 10, -4 },
              { -19138, 10, -4 },
              { 18363, 10, -4 },
              { -30613, 10, -4 },
              { 7176, 10, -4 },
              { 41603, 10, -4 },
              { -16506, 10, -4 },
              { -2938, 10, -4 },
              { -5675, 10, -4 },
              { -31728, 10, -4 },
              { -3444, 10, -3 },
              { -19532, 10, -4 },
              { -35621, 10, -4 },
              { -26216, 10, -4 },
              { -38415, 10, -4 },
              { -11576, 10, -4 },
              { -13955, 10, -4 },
              { 3545, 10, -3 },
              { 14138, 10, -4 },
              { -35712, 10, -4 },
              { -38194, 10, -4 },
              { 3783, 10, -4 },
              { -58571, 10, -4 },
              { -56893, 10, -4 },
              { -55935, 10, -4 }
            },
            z {
              { 8928, 10, -4 },
              { 27366, 10, -4 },
              { 22783, 10, -4 },
              { -1724, 10, -4 },
              { -34521, 10, -4 },
              { -38697, 10, -4 },
              { 5996, 10, -4 },
              { -7657, 10, -4 },
              { 11636, 10, -4 },
              { 1833, 10, -4 },
              { -16672, 10, -4 },
              { -6477, 10, -4 },
              { -12548, 10, -4 },
              { 16453, 10, -4 },
              { -3117, 10, -4 },
              { -4307, 10, -4 },
              { -4376, 10, -4 },
              { -749, 10, -3 },
              { 6689, 10, -4 },
              { -3291, 10, -4 },
              { -6407, 10, -4 },
              { -31136, 10, -4 },
              { 13193, 10, -4 },
              { -4433, 10, -4 },
              { 10726, 10, -4 },
              { -14147, 10, -4 },
              { -4439, 10, -4 },
              { 16027, 10, -4 },
              { 19742, 10, -4 },
              { 27758, 10, -4 },
              { -6229, 10, -4 },
              { 14236, 10, -4 },
              { 3109, 10, -4 },
              { 1194, 10, -4 },
              { -12236, 10, -4 },
              { 20835, 10, -4 },
              { 2762, 10, -4 },
              { 441, 10, -3 },
              { -19569, 10, -4 },
              { -4235, 10, -4 },
              { -9565, 10, -4 },
              { -179, 10, -3 },
              { -7358, 10, -4 },
              { 6435, 10, -4 },
              { -3445, 10, -4 },
              { 3383, 10, -4 },
              { -14208, 10, -4 },
              { 11727, 10, -4 },
              { 12192, 10, -4 },
              { 18901, 10, -4 },
              { -13465, 10, -4 },
              { -24146, 10, -4 },
              { -13328, 10, -4 },
              { -11868, 10, -4 },
              { 24729, 10, -4 },
              { 18614, 10, -4 },
              { 33808, 10, -4 },
              { -14934, 10, -4 },
              { 21579, 10, -4 },
              { -44129, 10, -4 },
              { 615, 10, -3 },
              { 5331, 10, -4 },
              { -9439, 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 "02A3687C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 905361, 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 { 50819, 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 {
                  "10064457 181 17616802679775353888",
                  "11421498 54 18270407225104220571",
                  "11578080 2 17973147445334558444",
                  "11621639 254 17102330980688322958",
                  "12156800 1 17557456221807078710",
                  "131258 43 18271263650437462630",
                  "13140716 1 17910658088563338042",
                  "133893 2 17678198141849291781",
                  "13583140 156 17840008973980962815",
                  "14068700 675 18270958067755772066",
                  "14866123 147 17405986258914761123",
                  "17818456 19 18200878370993878075",
                  "17974551 9 17701242638567838787",
                  "20775530 9 18336537205759777115",
                  "21421861 104 18270695250127499731",
                  "21583282 1 17610662671986175588",
                  "23559900 14 17896312687921977935",
                  "238 59 16880210054561267460",
                  "25222932 49 17485636376127147079",
                  "25265897 201 16674941898238535658",
                  "2818148 4 18125163728098789682",
                  "35225 105 17199654187420800688",
                  "460360 51 18341344361734238611",
                  "463206 1 18125995211886822479",
                  "469060 322 18041842792927867338",
                  "484985 159 17329415152253829834",
                  "57527306 92 17057243559995455912",
                  "57527585 103 17620718753799643954",
                  "57527585 21 16302086613734717638",
                  "6443956 14 18339355374441800210"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 67894, 10, -2 },
                  { 723, 10, -2 },
                  { 597, 10, -2 },
                  { 291, 10, -2 },
                  { 533, 10, -2 },
                  { 324, 10, -2 },
                  { -166, 10, -2 },
                  { 786, 10, -2 },
                  { 106, 10, -2 },
                  { -143, 10, -2 },
                  { 63, 10, -2 },
                  { 13, 10, -2 },
                  { -282, 10, -2 },
                  { -233, 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 { 1439872, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3802, 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,
              3,
              7,
              13,
              9,
              11,
              5,
              10,
              17,
              14,
              6,
              21,
              4,
              12,
              15,
              19,
              8,
              22,
              2,
              20,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 1.45",
          "10 0.14",
          "11 -0.12",
          "12 -0.14",
          "13 -0.29",
          "14 -0.14",
          "15 0.14",
          "16 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 -0.01",
          "2 -0.08",
          "20 -0.15",
          "21 -0.15",
          "22 0.71",
          "23 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 -0.11",
          "31 -0.15",
          "32 -0.15",
          "33 -0.14",
          "34 0.14",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.65",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.57",
          "60 0.5",
          "7 -0.85",
          "8 0.64",
          "9 0.54"
        }
      },
      {
        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 { 68, 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 {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 5 6 22 anion",
          "4 15 24 25 26 hydrophobe",
          "5 2 14 23 29 30 rings",
          "6 12 16 17 18 20 21 rings",
          "6 19 27 28 31 32 33 rings",
          "6 7 8 9 10 11 13 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}