PC-Compounds ::= {
  {
    id {
      id cid 44565046
    },
    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
      },
      element {
        f,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
        28,
        9,
        10,
        38,
        12,
        17,
        42,
        26,
        27,
        6,
        7,
        8,
        29,
        9,
        30,
        31,
        10,
        32,
        33,
        11,
        14,
        34,
        35,
        36,
        37,
        12,
        39,
        13,
        15,
        16,
        16,
        40,
        17,
        18,
        41,
        19,
        20,
        21,
        22,
        23,
        26,
        43,
        27,
        44,
        24,
        45,
        25,
        46,
        28,
        47,
        28,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 60548, 10, -4 },
              { -71725, 10, -4 },
              { -35, 10, -4 },
              { 38851, 10, -4 },
              { -47857, 10, -4 },
              { -52699, 10, -4 },
              { -52746, 10, -4 },
              { -32836, 10, -4 },
              { -67799, 10, -4 },
              { -67845, 10, -4 },
              { -24367, 10, -4 },
              { -10575, 10, -4 },
              { -5136, 10, -4 },
              { -2769, 10, -3 },
              { 902, 10, -3 },
              { -1387, 10, -3 },
              { 11847, 10, -4 },
              { 1915, 10, -3 },
              { 24477, 10, -4 },
              { 19795, 10, -4 },
              { 28345, 10, -4 },
              { 33497, 10, -4 },
              { 27641, 10, -4 },
              { 45681, 10, -4 },
              { 39826, 10, -4 },
              { 29743, 10, -4 },
              { 37913, 10, -4 },
              { 48846, 10, -4 },
              { -52687, 10, -4 },
              { -50189, 10, -4 },
              { -47641, 10, -4 },
              { -47691, 10, -4 },
              { -50269, 10, -4 },
              { -70865, 10, -4 },
              { -73164, 10, -4 },
              { -73212, 10, -4 },
              { -70942, 10, -4 },
              { -67153, 10, -4 },
              { -28179, 10, -4 },
              { -34334, 10, -4 },
              { -10046, 10, -4 },
              { -1005, 10, -4 },
              { 12845, 10, -4 },
              { 28156, 10, -4 },
              { 31192, 10, -4 },
              { 20758, 10, -4 },
              { 52701, 10, -4 },
              { 423, 10, -2 },
              { 30682, 10, -4 },
              { 45298, 10, -4 }
            },
            y {
              { -33399, 10, -4 },
              { -14519, 10, -4 },
              { -1308, 10, -3 },
              { 37167, 10, -4 },
              { 2425, 10, -4 },
              { -5498, 10, -4 },
              { -4372, 10, -4 },
              { 4509, 10, -4 },
              { -7815, 10, -4 },
              { -6734, 10, -4 },
              { -66, 10, -2 },
              { -4234, 10, -4 },
              { 8617, 10, -4 },
              { 17447, 10, -4 },
              { 7166, 10, -4 },
              { 19661, 10, -4 },
              { -6285, 10, -4 },
              { 17355, 10, -4 },
              { -13326, 10, -4 },
              { 27014, 10, -4 },
              { 17591, 10, -4 },
              { -10987, 10, -4 },
              { -22447, 10, -4 },
              { -17768, 10, -4 },
              { -29229, 10, -4 },
              { 36616, 10, -4 },
              { 27614, 10, -4 },
              { -26889, 10, -4 },
              { 12295, 10, -4 },
              { -76, 10, -4 },
              { -15218, 10, -4 },
              { -13995, 10, -4 },
              { 1851, 10, -4 },
              { -14003, 10, -4 },
              { 1703, 10, -4 },
              { 2829, 10, -4 },
              { -1214, 10, -3 },
              { -23631, 10, -4 },
              { -16747, 10, -4 },
              { 26046, 10, -4 },
              { 29818, 10, -4 },
              { -23133, 10, -4 },
              { 2716, 10, -3 },
              { 10327, 10, -4 },
              { -3977, 10, -4 },
              { -24373, 10, -4 },
              { -15961, 10, -4 },
              { -36323, 10, -4 },
              { 44363, 10, -4 },
              { 28253, 10, -4 }
            },
            z {
              { 1557, 10, -4 },
              { 55, 10, -3 },
              { 592, 10, -4 },
              { -1651, 10, -4 },
              { -164, 10, -4 },
              { -12422, 10, -4 },
              { 12735, 10, -4 },
              { -226, 10, -4 },
              { -11847, 10, -4 },
              { 12315, 10, -4 },
              { 276, 10, -4 },
              { 187, 10, -4 },
              { -378, 10, -4 },
              { -793, 10, -4 },
              { -298, 10, -4 },
              { -876, 10, -4 },
              { 305, 10, -4 },
              { -756, 10, -4 },
              { 636, 10, -4 },
              { 9225, 10, -4 },
              { -11185, 10, -4 },
              { 11017, 10, -4 },
              { -943, 10, -3 },
              { 1133, 10, -3 },
              { -9119, 10, -4 },
              { 8327, 10, -4 },
              { -1117, 10, -3 },
              { 1261, 10, -4 },
              { -615, 10, -4 },
              { -21624, 10, -4 },
              { -13062, 10, -4 },
              { 14259, 10, -4 },
              { 21425, 10, -4 },
              { -20351, 10, -4 },
              { -12802, 10, -4 },
              { 12397, 10, -4 },
              { 21326, 10, -4 },
              { 966, 10, -4 },
              { 72, 10, -3 },
              { -1187, 10, -4 },
              { -1345, 10, -4 },
              { 1054, 10, -4 },
              { 1756, 10, -3 },
              { -19246, 10, -4 },
              { 19003, 10, -4 },
              { -17626, 10, -4 },
              { 19417, 10, -4 },
              { -16961, 10, -4 },
              { 15865, 10, -4 },
              { -19093, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.01.21"
                },
                value sval "02A8023600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 652384, 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 { 50839, 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 {
                  "10050765 1 18409730634575897925",
                  "10190108 129 17690009250843851499",
                  "10369192 42 11887368332093122722",
                  "10411042 1 18266741286377004114",
                  "1100329 8 18051700936172430856",
                  "11445158 3 18412537695865580134",
                  "11475781 23 16878761882832935231",
                  "11963148 33 18119244214998293867",
                  "12107183 9 18056211168057053137",
                  "12166972 35 18201436943842712970",
                  "12616971 3 18273494572841752527",
                  "12730499 353 18266749154224340481",
                  "13009979 54 17916310441824632008",
                  "13140716 1 18337111262846623363",
                  "13383668 362 18197200641763991826",
                  "13533116 47 18410575115060367449",
                  "13540713 4 17896049895699544835",
                  "1361 4 18193275420145754163",
                  "13782708 43 17968096409070066675",
                  "13955234 65 18340204189002485056",
                  "14028597 1 17632304505654045840",
                  "14114211 68 18045804509058500212",
                  "14170010 4 18410569604896804056",
                  "14739800 52 17274533351375517497",
                  "14790565 3 17472424729879848525",
                  "14955137 171 18270399365598852970",
                  "15081414 286 18261395602555975645",
                  "15238133 3 16917079828284400507",
                  "15250474 111 17917419986992072239",
                  "15324884 4 17768503034068540198",
                  "1577012 14 18059862805481857651",
                  "15927050 60 18125442171097556382",
                  "16991971 28 18270974449252241302",
                  "16993427 108 17971177141925285914",
                  "17844677 252 18408606933844525173",
                  "1813 80 18268712710656982846",
                  "18222031 100 18339073779533124442",
                  "18681886 176 18340478976815628274",
                  "19377110 9 17989207070898632257",
                  "19841028 212 18337107978088490827",
                  "20028762 73 18271803506483861431",
                  "20554085 129 17985819566047966320",
                  "21033648 29 17414971600821905370",
                  "21049683 271 18334586733115856100",
                  "21267235 1 18338802212597715618",
                  "21344244 78 18130496466598596072",
                  "21792934 111 18341605998410373401",
                  "22182313 1 17750215002660218453",
                  "23522609 53 18123223175543055297",
                  "23559900 14 18338224986483732283",
                  "249057 25 17846785092422700235",
                  "249999 5 18338795723513866456",
                  "25147074 1 18271818895097910169",
                  "255183 451 18342183215606601846",
                  "312423 11 18339933636286019233",
                  "3178227 256 18336272258123151043",
                  "3411729 13 18261390122161569768",
                  "34797466 226 16805608126972878181",
                  "350125 39 18408887308613834453",
                  "46194498 28 17967248698268070004",
                  "5104073 3 18409738352916570001",
                  "513532 50 14056723469729604630",
                  "5385378 56 18340769355417890176",
                  "5912855 24 18055346101240225103",
                  "59755656 215 18334860562750209700",
                  "70251023 43 18336266743331654875",
                  "7364860 26 18411982473159839668",
                  "8863177 126 18041575727509114835",
                  "9841814 1 18187918452932617722",
                  "9962374 69 18340195371466768255"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55401, 10, -2 },
                  { 1542, 10, -2 },
                  { 406, 10, -2 },
                  { 114, 10, -2 },
                  { 2484, 10, -2 },
                  { 173, 10, -2 },
                  { -1, 10, -2 },
                  { -949, 10, -2 },
                  { -41, 10, -2 },
                  { -958, 10, -2 },
                  { 8, 10, -2 },
                  { 3, 10, -1 },
                  { -5, 10, -2 },
                  { -28, 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 { 1238473, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2951, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.01.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              5,
              6,
              2,
              3,
              4,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.19",
          "10 0.27",
          "11 -0.15",
          "12 -0.15",
          "14 -0.15",
          "15 -0.05",
          "16 -0.15",
          "17 -0.2",
          "18 0.05",
          "19 0.05",
          "2 -0.9",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.16",
          "27 0.16",
          "28 0.19",
          "3 0.03",
          "38 0.36",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.27",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.14",
          "50 0.15",
          "8 -0.14",
          "9 0.27"
        }
      },
      {
        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 { 42, 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 2 cation",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "1 4 acceptor",
          "5 3 12 13 15 17 rings",
          "6 19 22 23 24 25 28 rings",
          "6 2 5 6 7 9 10 rings",
          "6 4 18 20 21 26 27 rings",
          "6 8 11 12 13 14 16 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 2
    }
  }
}