PC-Compounds ::= {
  {
    id {
      id cid 54644050
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        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,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33
      },
      aid2 {
        11,
        13,
        16,
        48,
        18,
        29,
        33,
        10,
        18,
        45,
        8,
        17,
        19,
        18,
        21,
        50,
        9,
        20,
        12,
        13,
        34,
        14,
        15,
        35,
        14,
        36,
        37,
        16,
        38,
        39,
        40,
        17,
        41,
        42,
        43,
        44,
        46,
        47,
        20,
        49,
        22,
        23,
        24,
        25,
        26,
        27,
        51,
        28,
        52,
        30,
        53,
        31,
        54,
        29,
        55,
        29,
        56,
        32,
        57,
        32,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 5,
        top 13,
        bottom 12,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 15,
        bottom 14,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 16,
        bottom 10,
        below 38,
        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
        },
        conformers {
          {
            x {
              { -1858, 10, -4 },
              { -5241, 10, -4 },
              { 47778, 10, -4 },
              { 9542, 10, -3 },
              { 27305, 10, -4 },
              { -41543, 10, -4 },
              { 44893, 10, -4 },
              { -40501, 10, -4 },
              { -52164, 10, -4 },
              { 20214, 10, -4 },
              { -7854, 10, -4 },
              { 14492, 10, -4 },
              { 9273, 10, -4 },
              { 238, 10, -3 },
              { -19385, 10, -4 },
              { 4689, 10, -4 },
              { -29908, 10, -4 },
              { 40811, 10, -4 },
              { -53869, 10, -4 },
              { -60462, 10, -4 },
              { 57734, 10, -4 },
              { -73924, 10, -4 },
              { 60013, 10, -4 },
              { 6812, 10, -3 },
              { -79434, 10, -4 },
              { -81565, 10, -4 },
              { 72677, 10, -4 },
              { 80784, 10, -4 },
              { 83063, 10, -4 },
              { -92584, 10, -4 },
              { -94715, 10, -4 },
              { -100225, 10, -4 },
              { 105584, 10, -4 },
              { 27584, 10, -4 },
              { -11922, 10, -4 },
              { 11455, 10, -4 },
              { 22089, 10, -4 },
              { 13254, 10, -4 },
              { 5753, 10, -4 },
              { -2141, 10, -4 },
              { -15628, 10, -4 },
              { -24025, 10, -4 },
              { 13063, 10, -4 },
              { 386, 10, -4 },
              { 22034, 10, -4 },
              { -26053, 10, -4 },
              { -34177, 10, -4 },
              { -7947, 10, -4 },
              { -56639, 10, -4 },
              { 37844, 10, -4 },
              { 52006, 10, -4 },
              { 67125, 10, -4 },
              { -73721, 10, -4 },
              { -77489, 10, -4 },
              { 74393, 10, -4 },
              { 88406, 10, -4 },
              { -9687, 10, -3 },
              { -100669, 10, -4 },
              { -110462, 10, -4 },
              { 114744, 10, -4 },
              { 103162, 10, -4 },
              { 107723, 10, -4 }
            },
            y {
              { 17445, 10, -4 },
              { 42988, 10, -4 },
              { 17087, 10, -4 },
              { -26564, 10, -4 },
              { 11083, 10, -4 },
              { 1785, 10, -4 },
              { -3454, 10, -4 },
              { -988, 10, -3 },
              { -16129, 10, -4 },
              { 23114, 10, -4 },
              { 16709, 10, -4 },
              { 21553, 10, -4 },
              { 26398, 10, -4 },
              { 12279, 10, -4 },
              { 6786, 10, -4 },
              { 40966, 10, -4 },
              { 1135, 10, -3 },
              { 8959, 10, -4 },
              { 3327, 10, -4 },
              { -8173, 10, -4 },
              { -933, 10, -3 },
              { -11445, 10, -4 },
              { -21912, 10, -4 },
              { -2538, 10, -4 },
              { -6643, 10, -4 },
              { -19439, 10, -4 },
              { -27704, 10, -4 },
              { -8329, 10, -4 },
              { -20911, 10, -4 },
              { -9837, 10, -4 },
              { -22633, 10, -4 },
              { -17833, 10, -4 },
              { -19076, 10, -4 },
              { 3124, 10, -3 },
              { 26521, 10, -4 },
              { 31383, 10, -4 },
              { 17724, 10, -4 },
              { 24752, 10, -4 },
              { 2069, 10, -4 },
              { 12132, 10, -4 },
              { -3071, 10, -4 },
              { 5541, 10, -4 },
              { 4773, 10, -3 },
              { 43566, 10, -4 },
              { 3581, 10, -4 },
              { 11809, 10, -4 },
              { 21076, 10, -4 },
              { 52314, 10, -4 },
              { 12114, 10, -4 },
              { -8998, 10, -4 },
              { -2731, 10, -3 },
              { 7217, 10, -4 },
              { -484, 10, -4 },
              { -23265, 10, -4 },
              { -37507, 10, -4 },
              { -2519, 10, -4 },
              { -6122, 10, -4 },
              { -28853, 10, -4 },
              { -20324, 10, -4 },
              { -25066, 10, -4 },
              { -17504, 10, -4 },
              { -9683, 10, -4 }
            },
            z {
              { -6517, 10, -4 },
              { -16802, 10, -4 },
              { 7701, 10, -4 },
              { -122, 10, -4 },
              { -119, 10, -3 },
              { -5087, 10, -4 },
              { -3288, 10, -4 },
              { -1166, 10, -3 },
              { -10477, 10, -4 },
              { 2706, 10, -4 },
              { 6435, 10, -4 },
              { 16813, 10, -4 },
              { -7592, 10, -4 },
              { 16875, 10, -4 },
              { 5589, 10, -4 },
              { -6928, 10, -4 },
              { -4505, 10, -4 },
              { 1669, 10, -4 },
              { 472, 10, -4 },
              { -3074, 10, -4 },
              { -2477, 10, -4 },
              { 376, 10, -4 },
              { -8051, 10, -4 },
              { 3892, 10, -4 },
              { 12257, 10, -4 },
              { -8124, 10, -4 },
              { -7255, 10, -4 },
              { 4687, 10, -4 },
              { -885, 10, -4 },
              { 15638, 10, -4 },
              { -4744, 10, -4 },
              { 7138, 10, -4 },
              { 6529, 10, -4 },
              { 282, 10, -3 },
              { 9142, 10, -4 },
              { 20616, 10, -4 },
              { 2373, 10, -3 },
              { -17691, 10, -4 },
              { 14689, 10, -4 },
              { 26857, 10, -4 },
              { 2551, 10, -4 },
              { 15451, 10, -4 },
              { -8928, 10, -4 },
              { 2779, 10, -4 },
              { -5557, 10, -4 },
              { -14746, 10, -4 },
              { -1831, 10, -4 },
              { -1629, 10, -3 },
              { 6132, 10, -4 },
              { -8083, 10, -4 },
              { -13043, 10, -4 },
              { 8437, 10, -4 },
              { 19158, 10, -4 },
              { -17452, 10, -4 },
              { -11617, 10, -4 },
              { 9769, 10, -4 },
              { 24901, 10, -4 },
              { -11364, 10, -4 },
              { 9772, 10, -4 },
              { 6208, 10, -4 },
              { 17095, 10, -4 },
              { 1318, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0341CD5200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 855992, 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 { 55881, 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 {
                  "10411042 1 18408603656247382748",
                  "10625338 86 12895076189126383011",
                  "11135609 201 10375876251219203049",
                  "11409948 8 18201143414179991634",
                  "11411753 29 18261103089365965717",
                  "11421887 21 11458419099413221038",
                  "11421887 45 8430017717502646758",
                  "11456790 92 17560528386914224299",
                  "11607047 191 11527946747165117604",
                  "11607047 74 18043817700622671980",
                  "11672396 167 18341327908047681791",
                  "11761917 87 18261688055832689395",
                  "12047536 79 14260529945491575397",
                  "12144603 126 17774725380470574832",
                  "12522641 68 10953748793760109824",
                  "12539745 222 18131071489589567905",
                  "13150687 139 11602816870129155968",
                  "13248334 5 18050004690352622436",
                  "13383665 225 14852148591799214359",
                  "13530399 1 11959428138846959898",
                  "14202775 3 18263084487536068451",
                  "14359421 15 17894625929104483682",
                  "14565420 104 10735887161574656004",
                  "14675020 138 15698011751221460773",
                  "15152005 77 18130784525634064927",
                  "15198563 99 16732975393268595893",
                  "15219723 13 18408890660360994211",
                  "15320294 125 17561080319680159869",
                  "15419008 145 17775574113833017793",
                  "15510800 12 18335425677345861186",
                  "15685185 35 9511456720022808001",
                  "1754911 235 11818994084733390043",
                  "19301679 30 17417827092733261564",
                  "19841028 212 18342457067069375754",
                  "20105231 36 18113904897046031747",
                  "20156587 128 15141231088386083939",
                  "2026 5 18409446947105512922",
                  "20737093 207 17241591829765528770",
                  "20771845 65 18342739645768993608",
                  "20982279 24 17749965474779377499",
                  "21130935 74 18055351594977448307",
                  "21344244 181 18259986002235557938",
                  "21365058 113 17676772063048505005",
                  "21792965 96 17677049037516661501",
                  "22899556 105 18041838390476282578",
                  "23523788 1 17560810879449934172",
                  "23569917 315 18126851483793095438",
                  "24771293 8 10735871768727748249",
                  "25242607 90 18342166782861338330",
                  "255183 451 18261392277718707637",
                  "2851757 41 18342461392603096438",
                  "306946 40 13182748001393416707",
                  "3918712 181 9223231832000894639",
                  "439807 62 18413390955590937494",
                  "5372103 7 9295290542877596687",
                  "54039377 194 18409167710022190399",
                  "54728670 133 16199591256258413985",
                  "5719381 82 18408039602529064194",
                  "57527295 17 17313939693538689392",
                  "57828716 42 18412265035644328790",
                  "6691757 9 15195271020146100429",
                  "9980921 7 10592038047566156635"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63074, 10, -2 },
                  { 3733, 10, -2 },
                  { 4, 10, 0 },
                  { 125, 10, -2 },
                  { 734, 10, -2 },
                  { 314, 10, -2 },
                  { -21, 10, -2 },
                  { -4889, 10, -2 },
                  { -541, 10, -2 },
                  { -381, 10, -2 },
                  { 136, 10, -2 },
                  { 113, 10, -2 },
                  { 45, 10, -2 },
                  { 46, 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 { 1340326, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3495, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              18,
              87,
              28,
              110,
              12,
              33,
              96,
              69,
              38,
              92,
              91,
              49,
              44,
              80,
              60,
              42,
              25,
              24,
              101,
              26,
              67,
              50,
              68,
              77,
              13,
              22,
              109,
              16,
              46,
              93,
              45,
              32,
              48,
              102,
              19,
              94,
              88,
              63,
              62,
              43,
              105,
              58,
              98,
              66,
              59,
              57,
              9,
              81,
              23,
              5,
              11,
              70,
              79,
              54,
              64,
              17,
              104,
              95,
              21,
              100,
              71,
              97,
              76,
              40,
              86,
              7,
              90,
              72,
              10,
              56,
              47,
              103,
              78,
              82,
              74,
              15,
              20,
              106,
              39,
              89,
              99,
              61,
              65,
              35,
              4,
              52,
              30,
              29,
              8,
              85,
              27,
              36,
              55,
              37,
              51,
              73,
              75,
              108,
              84,
              34,
              107,
              6,
              53,
              41,
              31,
              3,
              83,
              2,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.56",
          "10 0.3",
          "11 0.28",
          "13 0.28",
          "16 0.28",
          "17 0.26",
          "18 0.69",
          "19 -0.3",
          "2 -0.68",
          "20 0.17",
          "21 0.12",
          "22 0.05",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.08",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.28",
          "4 -0.36",
          "45 0.37",
          "48 0.4",
          "49 0.15",
          "5 -0.73",
          "50 0.37",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 0.31",
          "7 -0.55",
          "8 -0.42",
          "9 -0.23"
        }
      },
      {
        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 { 112, 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 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 7 donor",
          "5 6 8 9 19 20 rings",
          "6 1 10 11 12 13 14 rings",
          "6 21 23 24 27 28 29 rings",
          "6 22 25 26 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}