PC-Compounds ::= {
  {
    id {
      id cid 26199645
    },
    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
      },
      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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        14,
        26,
        9,
        9,
        10,
        11,
        14,
        12,
        13,
        15,
        20,
        24,
        47,
        20,
        26,
        23,
        12,
        31,
        32,
        13,
        33,
        34,
        35,
        36,
        37,
        38,
        16,
        18,
        19,
        17,
        39,
        40,
        20,
        41,
        42,
        21,
        43,
        22,
        44,
        23,
        45,
        23,
        46,
        25,
        27,
        26,
        28,
        29,
        48,
        30,
        49,
        30,
        50,
        51
      },
      order {
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { -9514, 10, -4 },
              { -67553, 10, -4 },
              { 91686, 10, -4 },
              { 89216, 10, -4 },
              { 5679, 10, -4 },
              { 327, 10, -2 },
              { -45403, 10, -4 },
              { -50055, 10, -4 },
              { 84797, 10, -4 },
              { 17287, 10, -4 },
              { 8466, 10, -4 },
              { 29172, 10, -4 },
              { 22347, 10, -4 },
              { -7153, 10, -4 },
              { 45651, 10, -4 },
              { -18598, 10, -4 },
              { -31848, 10, -4 },
              { 53489, 10, -4 },
              { 50784, 10, -4 },
              { -43165, 10, -4 },
              { 6646, 10, -3 },
              { 63754, 10, -4 },
              { 71592, 10, -4 },
              { -55894, 10, -4 },
              { -63823, 10, -4 },
              { -60645, 10, -4 },
              { -5867, 10, -3 },
              { -74419, 10, -4 },
              { -69246, 10, -4 },
              { -77096, 10, -4 },
              { 14666, 10, -4 },
              { 19839, 10, -4 },
              { 934, 10, -4 },
              { 7592, 10, -4 },
              { 37573, 10, -4 },
              { 26692, 10, -4 },
              { 23829, 10, -4 },
              { 22849, 10, -4 },
              { -1812, 10, -3 },
              { -17606, 10, -4 },
              { -3261, 10, -3 },
              { -32836, 10, -4 },
              { 49744, 10, -4 },
              { 45009, 10, -4 },
              { 72269, 10, -4 },
              { 67437, 10, -4 },
              { -39714, 10, -4 },
              { -52641, 10, -4 },
              { -80646, 10, -4 },
              { -71372, 10, -4 },
              { -85316, 10, -4 }
            },
            y {
              { -3281, 10, -3 },
              { -4841, 10, -4 },
              { 14611, 10, -4 },
              { 18816, 10, -4 },
              { -16275, 10, -4 },
              { -6026, 10, -4 },
              { 428, 10, -4 },
              { -11799, 10, -4 },
              { 14487, 10, -4 },
              { -24711, 10, -4 },
              { -2666, 10, -4 },
              { -16595, 10, -4 },
              { -1272, 10, -4 },
              { -21385, 10, -4 },
              { -926, 10, -4 },
              { -12049, 10, -4 },
              { -18917, 10, -4 },
              { -686, 10, -4 },
              { 3943, 10, -4 },
              { -9639, 10, -4 },
              { 4422, 10, -4 },
              { 905, 10, -3 },
              { 929, 10, -3 },
              { 9372, 10, -4 },
              { 7797, 10, -4 },
              { -3416, 10, -4 },
              { 19805, 10, -4 },
              { 16533, 10, -4 },
              { 28547, 10, -4 },
              { 26912, 10, -4 },
              { -32497, 10, -4 },
              { -29732, 10, -4 },
              { 525, 10, -4 },
              { 3868, 10, -4 },
              { -2349, 10, -3 },
              { -12073, 10, -4 },
              { 9307, 10, -4 },
              { -706, 10, -3 },
              { -9134, 10, -4 },
              { -303, 10, -3 },
              { -2208, 10, -3 },
              { -27937, 10, -4 },
              { -4261, 10, -4 },
              { 3752, 10, -4 },
              { 4482, 10, -4 },
              { 12723, 10, -4 },
              { 157, 10, -3 },
              { 21204, 10, -4 },
              { 15431, 10, -4 },
              { 36646, 10, -4 },
              { 33744, 10, -4 }
            },
            z {
              { -7825, 10, -4 },
              { 23523, 10, -4 },
              { -869, 10, -3 },
              { 12713, 10, -4 },
              { -1848, 10, -4 },
              { -163, 10, -4 },
              { -947, 10, -3 },
              { 10454, 10, -4 },
              { 1797, 10, -4 },
              { -4576, 10, -4 },
              { 2795, 10, -4 },
              { -9684, 10, -4 },
              { 9047, 10, -4 },
              { -3829, 10, -4 },
              { 321, 10, -4 },
              { -732, 10, -4 },
              { -3336, 10, -4 },
              { -11214, 10, -4 },
              { 12343, 10, -4 },
              { -373, 10, -4 },
              { -10729, 10, -4 },
              { 12829, 10, -4 },
              { 1293, 10, -4 },
              { -7257, 10, -4 },
              { 4192, 10, -4 },
              { 13481, 10, -4 },
              { -16125, 10, -4 },
              { 6779, 10, -4 },
              { -13567, 10, -4 },
              { -2148, 10, -4 },
              { -11818, 10, -4 },
              { 4838, 10, -4 },
              { 10042, 10, -4 },
              { -5971, 10, -4 },
              { -11168, 10, -4 },
              { -19364, 10, -4 },
              { 11537, 10, -4 },
              { 18351, 10, -4 },
              { 9818, 10, -4 },
              { -6874, 10, -4 },
              { -13815, 10, -4 },
              { 283, 10, -3 },
              { -20767, 10, -4 },
              { 21544, 10, -4 },
              { -19917, 10, -4 },
              { 22375, 10, -4 },
              { -17774, 10, -4 },
              { -25062, 10, -4 },
              { 15609, 10, -4 },
              { -20486, 10, -4 },
              { -207, 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 "018FC65D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1006399, 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 { 61038, 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 18259705588748505131",
                  "10554248 39 17774437166331741167",
                  "10930396 42 16805323272347795517",
                  "11135609 99 8934989378574946976",
                  "11181472 205 18260830394092821436",
                  "11409948 41 15195021401780315420",
                  "11475781 23 18202286909813439246",
                  "11578821 258 18124028195198435376",
                  "11963148 33 9655586188491260140",
                  "12013929 29 17698452027287848377",
                  "12218070 45 15575006125473618491",
                  "12539765 74 18261399975354889918",
                  "12838862 33 16773790425682257362",
                  "13530399 1 18041848432695753540",
                  "13560911 23 17386009516023046889",
                  "13726171 33 18118402844333377937",
                  "13782708 43 10953730102082704350",
                  "14294032 229 18410568517690206798",
                  "14598715 104 18410287004412061929",
                  "14849402 71 16081948060281824044",
                  "14919807 6 18342750598662416926",
                  "14931854 50 17418375770320149379",
                  "15183329 4 15985104085271711727",
                  "15350500 55 18335136458548221245",
                  "1577012 14 18411693292553110990",
                  "15803439 3 16343697738176864391",
                  "16991971 28 9223231858429847234",
                  "1768 4 18342746196210376065",
                  "18643901 69 11743833673962465009",
                  "19302320 297 18113904870258343612",
                  "21033648 29 18187934933007481775",
                  "21095123 293 18187089498886681780",
                  "21307412 95 11599135714950020725",
                  "21756936 100 18114179757424933547",
                  "21792965 106 18199180681352811912",
                  "22288116 15 16056871464649468999",
                  "23389318 12 10735872907553568322",
                  "23516275 100 17972308513810816405",
                  "23522609 53 16733847409606719990",
                  "23569943 247 9364586190558699484",
                  "23576562 1 16271346638768800745",
                  "25269216 80 15697989748810488597",
                  "3525247 154 18269261375434315873",
                  "3663271 9 16877942733009853915",
                  "3711267 37 18335147526932969132",
                  "3918712 181 18342451535125384688",
                  "395649 100 9799422113361088099",
                  "406291 66 8718537324987486317",
                  "4169191 19 18130791148604730305",
                  "437795 83 17989208097396433289",
                  "504843 32 17988638627756789495",
                  "5718773 13 9079110068556461517",
                  "5719381 82 10807930479789807117",
                  "5937810 71 17703796877901247673",
                  "636775 72 18335137549861025685",
                  "9689198 14 18260832592087370338",
                  "9896288 288 11314567806727655007",
                  "9953998 17 16081088178233988609",
                  "9962374 69 11963685455340440074",
                  "999808 66 10665228146664108865"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 569, 10, 0 },
                  { 3006, 10, -2 },
                  { 282, 10, -2 },
                  { 142, 10, -2 },
                  { 2151, 10, -2 },
                  { 34, 10, -2 },
                  { -31, 10, -2 },
                  { -2797, 10, -2 },
                  { -302, 10, -2 },
                  { -295, 10, -2 },
                  { 85, 10, -2 },
                  { -92, 10, -2 },
                  { -28, 10, -2 },
                  { 263, 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 { 1233903, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3086, 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,
              38,
              62,
              21,
              70,
              65,
              92,
              69,
              72,
              34,
              81,
              67,
              17,
              19,
              44,
              78,
              51,
              98,
              2,
              91,
              63,
              89,
              57,
              73,
              22,
              33,
              14,
              9,
              47,
              58,
              56,
              25,
              79,
              31,
              84,
              26,
              15,
              55,
              74,
              96,
              8,
              16,
              27,
              12,
              95,
              48,
              94,
              13,
              54,
              35,
              82,
              23,
              4,
              50,
              29,
              75,
              64,
              88,
              6,
              18,
              28,
              80,
              97,
              77,
              45,
              66,
              40,
              7,
              30,
              20,
              10,
              36,
              83,
              76,
              93,
              87,
              32,
              46,
              52,
              5,
              3,
              85,
              24,
              71,
              68,
              61,
              39,
              53,
              41,
              49,
              59,
              90,
              42,
              43,
              37,
              60,
              86,
              11
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.3",
          "11 0.3",
          "12 0.37",
          "13 0.37",
          "14 0.57",
          "15 0.1",
          "16 0.06",
          "17 0.06",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.44",
          "21 -0.15",
          "22 -0.15",
          "23 0.13",
          "24 0.1",
          "25 0.09",
          "26 0.69",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.52",
          "30 -0.15",
          "4 -0.52",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.4",
          "48 0.15",
          "49 0.15",
          "5 -0.66",
          "50 0.15",
          "51 0.15",
          "6 -0.84",
          "7 -0.55",
          "8 -0.66",
          "9 0.91"
        }
      },
      {
        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 { 72, 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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 anion",
          "1 4 acceptor",
          "1 6 cation",
          "1 7 donor",
          "1 8 donor",
          "6 15 18 19 21 22 23 rings",
          "6 24 25 27 28 29 30 rings",
          "6 5 6 10 11 12 13 rings",
          "6 7 8 20 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 12
    }
  }
}