PC-Compounds ::= {
  {
    id {
      id cid 40588047
    },
    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
      },
      element {
        br,
        s,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        4,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        31,
        5,
        6,
        8,
        26,
        18,
        20,
        12,
        13,
        16,
        17,
        46,
        11,
        12,
        14,
        32,
        11,
        13,
        15,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        17,
        18,
        20,
        19,
        21,
        22,
        21,
        23,
        24,
        47,
        25,
        48,
        25,
        49,
        50,
        27,
        28,
        29,
        51,
        30,
        52,
        31,
        53,
        31,
        54
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 11,
        top 12,
        bottom 14,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 11,
        top 13,
        bottom 15,
        below 33,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -73594, 10, -4 },
              { -13524, 10, -4 },
              { 28609, 10, -4 },
              { 1391, 10, -3 },
              { -8712, 10, -4 },
              { -13778, 10, -4 },
              { 2438, 10, -4 },
              { -5641, 10, -4 },
              { 2995, 10, -4 },
              { -36, 10, -2 },
              { -5383, 10, -4 },
              { 32, 10, -3 },
              { -583, 10, -3 },
              { 72, 10, -4 },
              { 1003, 10, -3 },
              { 10921, 10, -4 },
              { 7832, 10, -4 },
              { 2517, 10, -3 },
              { 35138, 10, -4 },
              { 17408, 10, -4 },
              { 31414, 10, -4 },
              { 48498, 10, -4 },
              { 40985, 10, -4 },
              { 58024, 10, -4 },
              { 54275, 10, -4 },
              { -30002, 10, -4 },
              { -34079, 10, -4 },
              { -38921, 10, -4 },
              { -47072, 10, -4 },
              { -51913, 10, -4 },
              { -55988, 10, -4 },
              { 13585, 10, -4 },
              { -1122, 10, -3 },
              { -2842, 10, -4 },
              { -16004, 10, -4 },
              { -10038, 10, -4 },
              { 6687, 10, -4 },
              { -3642, 10, -4 },
              { -16407, 10, -4 },
              { -1042, 10, -3 },
              { 6296, 10, -4 },
              { 2194, 10, -4 },
              { 18364, 10, -4 },
              { 10846, 10, -4 },
              { 11293, 10, -4 },
              { -11395, 10, -4 },
              { 51693, 10, -4 },
              { 38293, 10, -4 },
              { 68377, 10, -4 },
              { 61706, 10, -4 },
              { -27266, 10, -4 },
              { -35932, 10, -4 },
              { -50083, 10, -4 },
              { -58734, 10, -4 }
            },
            y {
              { -1354, 10, -4 },
              { 22017, 10, -4 },
              { -19422, 10, -4 },
              { 30677, 10, -4 },
              { 20558, 10, -4 },
              { 35083, 10, -4 },
              { -15403, 10, -4 },
              { 10972, 10, -4 },
              { -38248, 10, -4 },
              { -33773, 10, -4 },
              { -42877, 10, -4 },
              { -23448, 10, -4 },
              { -19062, 10, -4 },
              { -46905, 10, -4 },
              { -35824, 10, -4 },
              { -4713, 10, -4 },
              { 8007, 10, -4 },
              { -7941, 10, -4 },
              { 2974, 10, -4 },
              { 19246, 10, -4 },
              { 16075, 10, -4 },
              { 92, 10, -4 },
              { 26292, 10, -4 },
              { 1029, 10, -3 },
              { 23365, 10, -4 },
              { 15612, 10, -4 },
              { 6113, 10, -4 },
              { 20053, 10, -4 },
              { 1055, 10, -4 },
              { 14995, 10, -4 },
              { 5496, 10, -4 },
              { -39588, 10, -4 },
              { -36548, 10, -4 },
              { -53228, 10, -4 },
              { -42893, 10, -4 },
              { -2207, 10, -3 },
              { -20093, 10, -4 },
              { -12842, 10, -4 },
              { -17589, 10, -4 },
              { -46103, 10, -4 },
              { -43854, 10, -4 },
              { -57441, 10, -4 },
              { -3321, 10, -3 },
              { -29672, 10, -4 },
              { -46281, 10, -4 },
              { 3031, 10, -4 },
              { -10017, 10, -4 },
              { 36562, 10, -4 },
              { 8027, 10, -4 },
              { 31286, 10, -4 },
              { 2455, 10, -4 },
              { 27389, 10, -4 },
              { -6358, 10, -4 },
              { 18548, 10, -4 }
            },
            z {
              { 843, 10, -4 },
              { 2658, 10, -4 },
              { 446, 10, -3 },
              { -7115, 10, -4 },
              { 16266, 10, -4 },
              { -3642, 10, -4 },
              { -1224, 10, -4 },
              { -7399, 10, -4 },
              { 7756, 10, -4 },
              { -16543, 10, -4 },
              { -4277, 10, -4 },
              { 10819, 10, -4 },
              { -12738, 10, -4 },
              { 19999, 10, -4 },
              { -23224, 10, -4 },
              { -1451, 10, -4 },
              { -4302, 10, -4 },
              { 181, 10, -3 },
              { 1803, 10, -4 },
              { -4448, 10, -4 },
              { -1207, 10, -4 },
              { 4869, 10, -4 },
              { -1165, 10, -4 },
              { 4907, 10, -4 },
              { 1895, 10, -4 },
              { 2172, 10, -4 },
              { 11539, 10, -4 },
              { -7591, 10, -4 },
              { 11142, 10, -4 },
              { -7989, 10, -4 },
              { 1377, 10, -4 },
              { 528, 10, -3 },
              { -23942, 10, -4 },
              { -6871, 10, -4 },
              { -148, 10, -3 },
              { 14189, 10, -4 },
              { 191, 10, -2 },
              { -21512, 10, -4 },
              { -10204, 10, -4 },
              { 23038, 10, -4 },
              { 28477, 10, -4 },
              { 179, 10, -2 },
              { -16657, 10, -4 },
              { -32249, 10, -4 },
              { -26226, 10, -4 },
              { -10285, 10, -4 },
              { 7255, 10, -4 },
              { -3481, 10, -4 },
              { 7288, 10, -4 },
              { 193, 10, -3 },
              { 19168, 10, -4 },
              { -15023, 10, -4 },
              { 18499, 10, -4 },
              { -15671, 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 "026B530F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 83049, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 55864, 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 {
                  "10074138 170 18121195822477672890",
                  "10090160 65 18411415086157009565",
                  "1100329 8 18267021846056591608",
                  "11115154 58 17265791285227500127",
                  "11421498 54 17560242414594960849",
                  "11488393 25 18054799385661652406",
                  "11578080 2 17271995752148932376",
                  "11719270 70 18335414660564848841",
                  "11991303 11 18189623902551551262",
                  "12160290 23 17980791511477644094",
                  "12553582 1 16683172735020724599",
                  "12788726 201 18051112981240886010",
                  "1361 2 18408886243815035377",
                  "13692114 37 18129368470447057830",
                  "14787075 74 18201997737612099825",
                  "14790565 3 18410573989637024284",
                  "14866123 147 18337101371890206066",
                  "14955137 171 17830725462200279490",
                  "15131766 46 15793721060613171756",
                  "15297060 5 17846781844979687187",
                  "15475509 84 17612325446942229787",
                  "16728300 4 17533752946151376522",
                  "17138139 8 17772159124773616991",
                  "17980427 23 13046227113574503797",
                  "18681886 176 18335135410471459592",
                  "19591789 44 18193839241681059238",
                  "20028762 73 18343301461602316847",
                  "20197701 30 18410853261110194008",
                  "21033648 29 18341313553286180016",
                  "21133410 62 18190156019868912231",
                  "21133410 90 17057257845710511899",
                  "21197605 99 18338523040446220643",
                  "21344244 181 17774457026565901486",
                  "21583282 1 17242748721101519828",
                  "22956985 138 17826791434769710714",
                  "23559900 14 17905601108502127161",
                  "23569917 315 18342462534204619078",
                  "3383291 50 18129946651294079662",
                  "4258327 124 17970359320038409340",
                  "474229 33 18412263938998047985",
                  "5486654 2 18341336681394359477",
                  "58260988 647 16628863702913421900",
                  "59755656 520 18336820983297251596",
                  "6438718 38 17986393502015397454",
                  "6669772 16 18272938198240831326",
                  "9709674 26 17978510828636829157"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61432, 10, -2 },
                  { 1186, 10, -2 },
                  { 559, 10, -2 },
                  { 14, 10, -1 },
                  { 1029, 10, -2 },
                  { 675, 10, -2 },
                  { -14, 10, -2 },
                  { -966, 10, -2 },
                  { 159, 10, -2 },
                  { -147, 10, -2 },
                  { -2, 10, -1 },
                  { 33, 10, -2 },
                  { 153, 10, -2 },
                  { 22, 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 { 1307855, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3479, 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,
              4,
              16,
              13,
              25,
              7,
              6,
              2,
              10,
              18,
              5,
              11,
              8,
              24,
              12,
              17,
              19,
              9,
              21,
              3,
              23,
              22,
              20,
              14,
              15
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.11",
          "12 0.37",
          "13 0.37",
          "16 0.11",
          "17 0.21",
          "18 0.47",
          "19 0.09",
          "2 1.45",
          "20 0.47",
          "21 0.09",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.01",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.11",
          "4 -0.57",
          "46 0.42",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.65",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.65",
          "7 -0.84",
          "8 -0.75"
        }
      },
      {
        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 { 52, 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 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 8 donor",
          "6 16 17 18 19 20 21 rings",
          "6 19 21 22 23 24 25 rings",
          "6 26 27 28 29 30 31 rings",
          "6 7 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}