PC-Compounds ::= {
  {
    id {
      id cid 11717577
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        10,
        13,
        19,
        42,
        24,
        7,
        11,
        31,
        28,
        7,
        8,
        10,
        12,
        9,
        14,
        11,
        15,
        29,
        30,
        16,
        13,
        17,
        18,
        21,
        22,
        19,
        32,
        20,
        33,
        23,
        34,
        24,
        35,
        20,
        36,
        25,
        37,
        26,
        38,
        24,
        39,
        27,
        40,
        27,
        41,
        28
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 18642, 10, -4 },
              { -32461, 10, -4 },
              { 65541, 10, -4 },
              { 16363, 10, -4 },
              { -62523, 10, -4 },
              { 5377, 10, -4 },
              { 17898, 10, -4 },
              { -6913, 10, -4 },
              { -7771, 10, -4 },
              { 7733, 10, -4 },
              { 4017, 10, -4 },
              { 29883, 10, -4 },
              { 30424, 10, -4 },
              { -18941, 10, -4 },
              { -2001, 10, -3 },
              { 3409, 10, -4 },
              { 42623, 10, -4 },
              { 4204, 10, -3 },
              { -20502, 10, -4 },
              { -8811, 10, -4 },
              { -24686, 10, -4 },
              { -24344, 10, -4 },
              { 54369, 10, -4 },
              { 54883, 10, -4 },
              { -36003, 10, -4 },
              { -35662, 10, -4 },
              { -41491, 10, -4 },
              { -53084, 10, -4 },
              { -861, 10, -4 },
              { 9712, 10, -4 },
              { 24605, 10, -4 },
              { -29344, 10, -4 },
              { 12487, 10, -4 },
              { 42783, 10, -4 },
              { 4246, 10, -3 },
              { -9067, 10, -4 },
              { -20515, 10, -4 },
              { -199, 10, -2 },
              { 63752, 10, -4 },
              { -40434, 10, -4 },
              { -39823, 10, -4 },
              { -3096, 10, -3 }
            },
            y {
              { -22257, 10, -4 },
              { 44931, 10, -4 },
              { -21331, 10, -4 },
              { 18862, 10, -4 },
              { -37112, 10, -4 },
              { -2827, 10, -4 },
              { 5143, 10, -4 },
              { 2951, 10, -4 },
              { 1786, 10, -3 },
              { -17669, 10, -4 },
              { 25405, 10, -4 },
              { -1259, 10, -4 },
              { -15708, 10, -4 },
              { -5714, 10, -4 },
              { 24605, 10, -4 },
              { 39414, 10, -4 },
              { 5878, 10, -4 },
              { -22369, 10, -4 },
              { 3856, 10, -3 },
              { 4596, 10, -3 },
              { -9392, 10, -4 },
              { -10067, 10, -4 },
              { -554, 10, -4 },
              { -15274, 10, -4 },
              { -17544, 10, -4 },
              { -1822, 10, -3 },
              { -21959, 10, -4 },
              { -30311, 10, -4 },
              { -23732, 10, -4 },
              { -19968, 10, -4 },
              { 24684, 10, -4 },
              { 19129, 10, -4 },
              { 45301, 10, -4 },
              { 16638, 10, -4 },
              { -32994, 10, -4 },
              { 56822, 10, -4 },
              { -602, 10, -3 },
              { -7229, 10, -4 },
              { 4773, 10, -4 },
              { -20372, 10, -4 },
              { -21582, 10, -4 },
              { 54538, 10, -4 }
            },
            z {
              { 5063, 10, -4 },
              { 2933, 10, -4 },
              { 141, 10, -4 },
              { -2329, 10, -4 },
              { -53, 10, -3 },
              { -1108, 10, -4 },
              { -1285, 10, -4 },
              { -192, 10, -4 },
              { 235, 10, -4 },
              { -2889, 10, -4 },
              { -1125, 10, -4 },
              { -484, 10, -4 },
              { 2084, 10, -4 },
              { -265, 10, -4 },
              { 1614, 10, -4 },
              { -1212, 10, -4 },
              { -163, 10, -3 },
              { 2517, 10, -4 },
              { 1593, 10, -4 },
              { 154, 10, -4 },
              { -12373, 10, -4 },
              { 11775, 10, -4 },
              { -1401, 10, -4 },
              { 329, 10, -4 },
              { -12442, 10, -4 },
              { 11705, 10, -4 },
              { -403, 10, -4 },
              { -473, 10, -4 },
              { 83, 10, -4 },
              { -1345, 10, -3 },
              { -2908, 10, -4 },
              { 2678, 10, -4 },
              { -2287, 10, -4 },
              { -2911, 10, -4 },
              { 4638, 10, -4 },
              { 95, 10, -4 },
              { -21828, 10, -4 },
              { 2128, 10, -3 },
              { -244, 10, -3 },
              { -21961, 10, -4 },
              { 21173, 10, -4 },
              { 2694, 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 "00B2CBC900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 971411, 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 { 55903, 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 18410856602721721111",
                  "10616163 171 18267303132375955518",
                  "1100329 8 18265899064364805024",
                  "11045515 52 18261386780291709877",
                  "11101153 10 18336271223747870660",
                  "11578080 2 17631710734450734481",
                  "11991303 11 17971762064498415565",
                  "12107183 9 18341907320494230027",
                  "12166972 35 17894348916962406750",
                  "12236239 1 17845662580834330963",
                  "12342043 65 17099480204830365915",
                  "12516196 113 18337952401831400467",
                  "12553582 1 18340758359905771958",
                  "12623949 98 17703526436468972622",
                  "12788726 201 18263352591292038827",
                  "13140716 1 18412548686856272728",
                  "13540713 5 18188501181606218676",
                  "13617811 41 18046911751970501764",
                  "138480 1 15600327422588284265",
                  "13911987 19 17539147446419022900",
                  "13955234 65 17764029469031387361",
                  "14866123 147 18266740186685794697",
                  "14955137 171 18266743665119376039",
                  "15042514 8 18338802199813059969",
                  "15927050 60 17905609895831602691",
                  "16992752 21 18410866468883865462",
                  "17492 89 18338516323186233758",
                  "1813 80 18200610201097720695",
                  "19301679 30 18338804416232936867",
                  "19427546 20 18335988550090045788",
                  "20028762 73 17261015638212977309",
                  "20101258 96 18411143523611370913",
                  "21049683 271 17971760123204410933",
                  "21133410 171 17470389254621527987",
                  "21267235 1 18411985776048115486",
                  "21478907 32 18410575106417834537",
                  "21641784 216 18042139755277534796",
                  "21703447 108 18339628019640724328",
                  "22033318 11 17910714078923119715",
                  "23227448 37 18123189009425842788",
                  "23558518 356 18116723923930359282",
                  "23559900 14 18121494924306751059",
                  "283562 15 18334293150130387698",
                  "3383291 50 17186155366934024379",
                  "3421961 26 18195526124040145681",
                  "3886686 26 17470975135974256890",
                  "4015057 19 18120089748483519483",
                  "4409770 3 18264204713162696261",
                  "46194498 28 17315065804024997719",
                  "463206 1 18191023610702865307",
                  "5104073 3 18337945672656267898",
                  "5171179 24 18058996372369811352",
                  "5309563 4 18410574032576108563",
                  "6004065 56 18121494923710574123",
                  "6058803 2 18043818576937222486",
                  "6700243 42 17843153400751794948",
                  "70251023 43 18337107981290577571",
                  "77188 2 18338797935089922189",
                  "7970288 3 18410854403757254358",
                  "9709674 26 18053946147980238710"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54866, 10, -2 },
                  { 1138, 10, -2 },
                  { 577, 10, -2 },
                  { 84, 10, -2 },
                  { 596, 10, -2 },
                  { 742, 10, -2 },
                  { -2, 10, -2 },
                  { -1503, 10, -2 },
                  { -1, 10, -2 },
                  { -621, 10, -2 },
                  { 29, 10, -2 },
                  { -64, 10, -2 },
                  { -29, 10, -2 },
                  { -51, 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 { 1244053, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2825, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.36",
          "10 0.42",
          "11 0.1",
          "13 0.08",
          "14 0.03",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.14",
          "19 0.08",
          "2 -0.53",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.14",
          "24 0.54",
          "25 -0.15",
          "26 -0.15",
          "27 0.07",
          "28 0.48",
          "3 -0.57",
          "31 0.4",
          "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 -0.6",
          "40 0.15",
          "41 0.15",
          "42 0.45",
          "5 -0.56",
          "6 -0.14",
          "7 0.1",
          "8 -0.06",
          "9 0.03"
        }
      },
      {
        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 { 16, 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 donor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 acceptor",
          "6 1 6 7 10 12 13 rings",
          "6 12 13 17 18 23 24 rings",
          "6 14 21 22 25 26 27 rings",
          "6 4 6 7 8 9 11 rings",
          "6 9 11 15 16 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 11
    }
  }
}