PC-Compounds ::= {
  {
    id {
      id cid 5431349
    },
    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 {
        cl,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26
      },
      aid2 {
        24,
        11,
        12,
        13,
        15,
        19,
        20,
        9,
        10,
        13,
        19,
        20,
        21,
        17,
        20,
        38,
        11,
        27,
        28,
        12,
        29,
        30,
        31,
        32,
        33,
        34,
        14,
        16,
        35,
        16,
        18,
        36,
        18,
        19,
        37,
        22,
        23,
        24,
        39,
        25,
        40,
        26,
        26,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 17,
        ltop 8,
        lbottom 19,
        right 18,
        rtop 15,
        rbottom 37,
        parity same,
        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,
          41,
          42
        },
        conformers {
          {
            x {
              { -72903, 10, -4 },
              { 64266, 10, -4 },
              { 24769, 10, -4 },
              { -24906, 10, -4 },
              { -14053, 10, -4 },
              { 46684, 10, -4 },
              { -24335, 10, -4 },
              { -1854, 10, -4 },
              { 61212, 10, -4 },
              { 42303, 10, -4 },
              { 68193, 10, -4 },
              { 50235, 10, -4 },
              { 38093, 10, -4 },
              { 4037, 10, -3 },
              { 18459, 10, -4 },
              { 27616, 10, -4 },
              { -4558, 10, -4 },
              { 4369, 10, -4 },
              { -1933, 10, -3 },
              { -13729, 10, -4 },
              { -38236, 10, -4 },
              { -47715, 10, -4 },
              { -42391, 10, -4 },
              { -61258, 10, -4 },
              { -55934, 10, -4 },
              { -65368, 10, -4 },
              { 64403, 10, -4 },
              { 64172, 10, -4 },
              { 31626, 10, -4 },
              { 44076, 10, -4 },
              { 65918, 10, -4 },
              { 79043, 10, -4 },
              { 47827, 10, -4 },
              { 47797, 10, -4 },
              { 49933, 10, -4 },
              { 25475, 10, -4 },
              { 484, 10, -4 },
              { 7468, 10, -4 },
              { -44705, 10, -4 },
              { -35376, 10, -4 },
              { -59144, 10, -4 },
              { -75889, 10, -4 }
            },
            y {
              { 11656, 10, -4 },
              { -23144, 10, -4 },
              { 6812, 10, -4 },
              { 22282, 10, -4 },
              { -2297, 10, -3 },
              { -124, 10, -3 },
              { -1497, 10, -4 },
              { -3316, 10, -4 },
              { 876, 10, -4 },
              { -13966, 10, -4 },
              { -11222, 10, -4 },
              { -254, 10, -2 },
              { 945, 10, -3 },
              { 22956, 10, -4 },
              { 18778, 10, -4 },
              { 2902, 10, -3 },
              { 9958, 10, -4 },
              { 19831, 10, -4 },
              { 11528, 10, -4 },
              { -108, 10, -2 },
              { -492, 10, -3 },
              { 399, 10, -3 },
              { -17189, 10, -4 },
              { 655, 10, -4 },
              { -20525, 10, -4 },
              { -11603, 10, -4 },
              { 2243, 10, -4 },
              { 9761, 10, -4 },
              { -15804, 10, -4 },
              { -13651, 10, -4 },
              { -12225, 10, -4 },
              { -10191, 10, -4 },
              { -34809, 10, -4 },
              { -26606, 10, -4 },
              { 27986, 10, -4 },
              { 39568, 10, -4 },
              { 29971, 10, -4 },
              { -7238, 10, -4 },
              { 13465, 10, -4 },
              { -2425, 10, -3 },
              { -30038, 10, -4 },
              { -14331, 10, -4 }
            },
            z {
              { 10133, 10, -4 },
              { 2419, 10, -4 },
              { 53, 10, -4 },
              { -3205, 10, -4 },
              { 1257, 10, -4 },
              { 1447, 10, -4 },
              { -99, 10, -3 },
              { -293, 10, -4 },
              { 168, 10, -3 },
              { 7268, 10, -4 },
              { -4405, 10, -4 },
              { 1019, 10, -4 },
              { 202, 10, -4 },
              { -984, 10, -4 },
              { -1242, 10, -4 },
              { -1923, 10, -4 },
              { -1301, 10, -4 },
              { -1756, 10, -4 },
              { -185, 10, -3 },
              { -2, 10, -4 },
              { -1114, 10, -4 },
              { 3983, 10, -4 },
              { -6352, 10, -4 },
              { 3842, 10, -4 },
              { -6492, 10, -4 },
              { -1394, 10, -4 },
              { 12082, 10, -4 },
              { -4001, 10, -4 },
              { 5651, 10, -4 },
              { 18086, 10, -4 },
              { -15087, 10, -4 },
              { -3389, 10, -4 },
              { 6067, 10, -4 },
              { -9607, 10, -4 },
              { -1134, 10, -4 },
              { -2957, 10, -4 },
              { -2613, 10, -4 },
              { 307, 10, -4 },
              { 8366, 10, -4 },
              { -10684, 10, -4 },
              { -10634, 10, -4 },
              { -1584, 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 "0052E03500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 700773, 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 { 50748, 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 12247676093233234998",
                  "10595046 47 18126002904605142749",
                  "10622 236 17699268160793706919",
                  "11524674 6 16702300165783901919",
                  "12107183 9 18341900641250430873",
                  "12166972 35 18273495684763723896",
                  "12236239 1 18343022233331254153",
                  "12422481 6 18060702784271727247",
                  "12516196 113 18342173367589457016",
                  "12592606 108 18413386545155546199",
                  "12596602 18 17632576080582815626",
                  "12760667 363 18410855464744902033",
                  "13073987 5 18269837691398554697",
                  "13533116 47 18340204189097573144",
                  "13551218 46 18411417323581594335",
                  "1361 2 18410291406991475906",
                  "13685833 64 18408885127329058600",
                  "13785724 45 18127139580379475814",
                  "13862211 1 18411981403575527743",
                  "14251764 18 18343585169893377804",
                  "14347332 77 18408882919130721964",
                  "14617045 38 18334580135887774898",
                  "14931854 50 18040716923144415678",
                  "15183329 4 18408599279875239007",
                  "15196674 1 18338797926705300109",
                  "15250474 111 18056749051737498055",
                  "15324115 91 15357965734422617634",
                  "15361156 5 17968667136734273446",
                  "1577012 14 18271529788249007885",
                  "16120349 21 18270687463198947329",
                  "17857418 61 18411699898080365222",
                  "20028762 73 18343862221402531214",
                  "20554085 129 15626226784749094223",
                  "21130935 74 18271806868967779323",
                  "21150785 3 11530488839517694409",
                  "21267235 1 18409733945963170620",
                  "21279426 13 18261945285133444837",
                  "21591340 7 18202284681268815769",
                  "21682296 61 18409452470728367411",
                  "221357 26 18333729109523966944",
                  "23081809 10 18200594812836722717",
                  "23402539 116 18272369832549901037",
                  "23522609 53 18194434197083112700",
                  "23559900 14 18337386166449329512",
                  "23569917 315 18339084891157598263",
                  "23569943 247 18188485775057933803",
                  "3004659 81 18260545645607245552",
                  "335352 9 18410575085211725013",
                  "34797466 226 12179842771313842785",
                  "350125 39 18410011009745107449",
                  "404807 14 17481162106214788318",
                  "4073 2 18117280474023488840",
                  "437795 51 17458351814484159003",
                  "46194498 28 17313383465894291300",
                  "465052 167 18343022194765979278",
                  "5104073 3 18200599210761687641",
                  "559249 180 18343301479457204615",
                  "6138700 20 18408603643261630163",
                  "6299153 45 18342747265293274969",
                  "9965369 4 18343022190439434689"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49852, 10, -2 },
                  { 196, 10, -1 },
                  { 295, 10, -2 },
                  { 73, 10, -2 },
                  { 28, 10, -1 },
                  { 13, 10, -2 },
                  { -4, 10, -2 },
                  { -826, 10, -2 },
                  { -198, 10, -2 },
                  { -259, 10, -2 },
                  { 19, 10, -2 },
                  { 4, 10, -1 },
                  { -3, 10, -2 },
                  { -129, 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 { 1082379, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2739, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              18,
              21,
              19,
              16,
              24,
              10,
              17,
              3,
              6,
              15,
              23,
              5,
              7,
              20,
              12,
              11,
              8,
              13,
              2,
              4,
              22,
              9,
              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 {
          "34",
          "1 -0.18",
          "10 0.37",
          "11 0.28",
          "12 0.28",
          "13 0.22",
          "14 -0.15",
          "15 0.09",
          "16 -0.15",
          "17 0.12",
          "18 -0.11",
          "19 0.62",
          "2 -0.56",
          "20 0.69",
          "21 0.12",
          "22 -0.15",
          "23 -0.15",
          "24 0.18",
          "25 -0.15",
          "26 -0.15",
          "3 -0.28",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.37",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.57",
          "6 -0.82",
          "7 -0.24",
          "8 -0.54",
          "9 0.37"
        }
      },
      {
        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 { 46, 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 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 8 donor",
          "5 3 13 14 15 16 rings",
          "5 7 8 17 19 20 rings",
          "6 2 6 9 10 11 12 rings",
          "6 21 22 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}