PC-Compounds ::= {
  {
    id {
      id cid 51269929
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        11,
        20,
        23,
        6,
        9,
        11,
        10,
        12,
        31,
        10,
        13,
        7,
        10,
        24,
        8,
        25,
        26,
        9,
        27,
        28,
        29,
        30,
        14,
        13,
        15,
        16,
        19,
        32,
        17,
        33,
        18,
        34,
        18,
        35,
        36,
        20,
        37,
        21,
        22,
        38,
        23,
        39,
        40
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 3,
        top 7,
        bottom 10,
        below 24,
        parity any,
        type tetrahedral
      },
      planar {
        left 14,
        ltop 11,
        lbottom 32,
        right 19,
        rtop 37,
        rbottom 20,
        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
        },
        conformers {
          {
            x {
              { 7034, 10, -4 },
              { 52994, 10, -4 },
              { 3072, 10, -4 },
              { -31809, 10, -4 },
              { -20199, 10, -4 },
              { -10633, 10, -4 },
              { -13857, 10, -4 },
              { -5544, 10, -4 },
              { 7178, 10, -4 },
              { -20718, 10, -4 },
              { 10937, 10, -4 },
              { -38919, 10, -4 },
              { -31469, 10, -4 },
              { 2497, 10, -3 },
              { -50864, 10, -4 },
              { -36059, 10, -4 },
              { -55283, 10, -4 },
              { -48027, 10, -4 },
              { 31052, 10, -4 },
              { 44942, 10, -4 },
              { 51628, 10, -4 },
              { 64622, 10, -4 },
              { 64951, 10, -4 },
              { -10519, 10, -4 },
              { -10333, 10, -4 },
              { -24509, 10, -4 },
              { -10733, 10, -4 },
              { -3602, 10, -4 },
              { 11799, 10, -4 },
              { 14493, 10, -4 },
              { -34346, 10, -4 },
              { 29999, 10, -4 },
              { -56478, 10, -4 },
              { -30493, 10, -4 },
              { -64544, 10, -4 },
              { -51717, 10, -4 },
              { 25693, 10, -4 },
              { 47707, 10, -4 },
              { 72734, 10, -4 },
              { 72527, 10, -4 }
            },
            y {
              { 291, 10, -4 },
              { -351, 10, -4 },
              { -15906, 10, -4 },
              { -6221, 10, -4 },
              { 473, 10, -4 },
              { -18991, 10, -4 },
              { -32185, 10, -4 },
              { -31533, 10, -4 },
              { -24507, 10, -4 },
              { -8088, 10, -4 },
              { -6745, 10, -4 },
              { 4241, 10, -4 },
              { 8246, 10, -4 },
              { -5498, 10, -4 },
              { 10357, 10, -4 },
              { 18975, 10, -4 },
              { 21019, 10, -4 },
              { 25268, 10, -4 },
              { 635, 10, -3 },
              { 9186, 10, -4 },
              { 21167, 10, -4 },
              { 18844, 10, -4 },
              { 5608, 10, -4 },
              { -20495, 10, -4 },
              { -40598, 10, -4 },
              { -33696, 10, -4 },
              { -25448, 10, -4 },
              { -41374, 10, -4 },
              { -18598, 10, -4 },
              { -317, 10, -2 },
              { -1159, 10, -3 },
              { -14035, 10, -4 },
              { 7042, 10, -4 },
              { 2235, 10, -3 },
              { 2609, 10, -3 },
              { 33583, 10, -4 },
              { 14798, 10, -4 },
              { 3046, 10, -3 },
              { 25929, 10, -4 },
              { -749, 10, -4 }
            },
            z {
              { 1768, 10, -3 },
              { -4051, 10, -4 },
              { 1587, 10, -4 },
              { 10498, 10, -4 },
              { -7234, 10, -4 },
              { 5861, 10, -4 },
              { -126, 10, -3 },
              { -14017, 10, -4 },
              { -9521, 10, -4 },
              { 2723, 10, -4 },
              { 8367, 10, -4 },
              { 5204, 10, -4 },
              { -5853, 10, -4 },
              { 3951, 10, -4 },
              { 9023, 10, -4 },
              { -13681, 10, -4 },
              { 1119, 10, -4 },
              { -10035, 10, -4 },
              { 5346, 10, -4 },
              { 1326, 10, -4 },
              { 2303, 10, -4 },
              { -2804, 10, -4 },
              { -6535, 10, -4 },
              { 16735, 10, -4 },
              { 4843, 10, -4 },
              { -3264, 10, -4 },
              { -21519, 10, -4 },
              { -18369, 10, -4 },
              { -17483, 10, -4 },
              { -5678, 10, -4 },
              { 18686, 10, -4 },
              { -422, 10, -4 },
              { 17684, 10, -4 },
              { -22366, 10, -4 },
              { 3715, 10, -4 },
              { -15984, 10, -4 },
              { 9617, 10, -4 },
              { 6196, 10, -4 },
              { -3658, 10, -4 },
              { -10879, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "030E512900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 412938, 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 { 40704, 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 {
                  "10165383 225 18271815631233508059",
                  "10369192 42 18412832386815505133",
                  "105312 117 18341895212100291974",
                  "11796584 16 12031784730230029365",
                  "12107183 9 18262224514269787650",
                  "12293681 160 17775568611024830754",
                  "12390115 104 18411989061296475195",
                  "12516196 113 8358253735527150028",
                  "12633257 1 15068631499650941660",
                  "12760667 363 9583520923524845989",
                  "12788726 201 18120355808274264539",
                  "12892183 10 16009304293349576305",
                  "12895836 83 18412541037413458408",
                  "12895837 130 18189904304298439332",
                  "13103583 49 11530765838959011477",
                  "13544653 18 9079114475124530146",
                  "13944108 23 17907291053379591889",
                  "14341114 328 16298396759426342436",
                  "14713325 29 18266743660856180643",
                  "14848160 23 10303814263756850384",
                  "14848178 5 10879993566769048896",
                  "15052358 14 18272380750398588932",
                  "15163728 17 18341054008406018829",
                  "15183329 4 18201164269855248016",
                  "15961568 22 18186802435872708381",
                  "167882 2 18270684151954015070",
                  "17980427 23 17822013112354567151",
                  "20281389 69 18259984886082104528",
                  "20567600 70 9655279441768048796",
                  "20645477 56 18340773735946583938",
                  "21033648 29 18340760546434561552",
                  "21344244 78 14346655791365943805",
                  "21756936 100 17968093174769321370",
                  "23559900 14 17758391873668969907",
                  "24771293 8 18114466648835738437",
                  "270888 7 18335415721453718213",
                  "2838139 119 18335412452914664076",
                  "293599 30 18410856555508593088",
                  "314194 84 8141787387845209232",
                  "4015057 19 15912760717395841090",
                  "4058900 60 18268436737311631427",
                  "463206 1 9943226165353056429",
                  "56616090 163 18413393129013369742",
                  "57527585 21 18049696578673979925",
                  "59755656 520 17274837882158847283",
                  "6327066 14 18408880728939994293",
                  "77188 2 17182209228349997251",
                  "7808743 9 18335415785608741201",
                  "7970288 3 9151163255832278393"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44665, 10, -2 },
                  { 1464, 10, -2 },
                  { 334, 10, -2 },
                  { 119, 10, -2 },
                  { 1634, 10, -2 },
                  { 2, 10, 0 },
                  { 3, 10, -2 },
                  { -1574, 10, -2 },
                  { 141, 10, -2 },
                  { -188, 10, -2 },
                  { 12, 10, -1 },
                  { -66, 10, -2 },
                  { 1, 10, -1 },
                  { 67, 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 { 981702, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2407, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              39,
              25,
              34,
              22,
              36,
              28,
              29,
              38,
              45,
              27,
              41,
              40,
              48,
              20,
              44,
              4,
              47,
              9,
              31,
              21,
              10,
              17,
              32,
              18,
              23,
              24,
              13,
              5,
              35,
              7,
              6,
              26,
              46,
              43,
              19,
              12,
              37,
              14,
              15,
              8,
              30,
              33,
              42,
              11,
              16,
              3,
              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 {
          "31",
          "1 -0.57",
          "10 0.01",
          "11 0.62",
          "12 -0.15",
          "13 0.23",
          "14 -0.14",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.11",
          "2 -0.28",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 -0.01",
          "3 -0.66",
          "31 0.27",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 0.03",
          "40 0.15",
          "5 -0.57",
          "6 0.48",
          "9 0.3"
        }
      },
      {
        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 { 5, 10, 0 }
      },
      {
        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 1 acceptor",
          "1 2 acceptor",
          "1 4 donor",
          "3 4 5 10 cation",
          "5 2 20 21 22 23 rings",
          "5 3 6 7 8 9 rings",
          "5 4 5 10 12 13 rings",
          "6 12 13 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}