PC-Compounds ::= {
  {
    id {
      id cid 3035030
    },
    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,
        55,
        56,
        57,
        58,
        59,
        60
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25
      },
      aid2 {
        24,
        26,
        26,
        4,
        5,
        12,
        27,
        7,
        9,
        28,
        6,
        13,
        29,
        10,
        11,
        18,
        8,
        16,
        19,
        14,
        17,
        30,
        10,
        31,
        32,
        33,
        34,
        15,
        22,
        35,
        14,
        36,
        37,
        15,
        38,
        39,
        40,
        41,
        42,
        43,
        20,
        44,
        45,
        21,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        21,
        54,
        55,
        56,
        57,
        23,
        24,
        25,
        58,
        59,
        26,
        60
      },
      order {
        single,
        single,
        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,
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 12,
        bottom 5,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 7,
        bottom 9,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 13,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 11,
        bottom 10,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 16,
        bottom 8,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 14,
        bottom 17,
        below 30,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 6,
        top 22,
        bottom 15,
        below 35,
        parity counterclockwise,
        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,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { 55362, 10, -4 },
              { 71102, 10, -4 },
              { -14511, 10, -4 },
              { -19657, 10, -4 },
              { -659, 10, -4 },
              { 97, 10, -2 },
              { -34119, 10, -4 },
              { -43408, 10, -4 },
              { -9283, 10, -4 },
              { 4834, 10, -4 },
              { 22174, 10, -4 },
              { -24357, 10, -4 },
              { 6463, 10, -4 },
              { -38563, 10, -4 },
              { 21253, 10, -4 },
              { -3962, 10, -3 },
              { -58168, 10, -4 },
              { 12075, 10, -4 },
              { -34001, 10, -4 },
              { -54434, 10, -4 },
              { -63207, 10, -4 },
              { 35379, 10, -4 },
              { 4031, 10, -3 },
              { 42964, 10, -4 },
              { 52068, 10, -4 },
              { 60303, 10, -4 },
              { -13618, 10, -4 },
              { -20523, 10, -4 },
              { -1932, 10, -4 },
              { -42941, 10, -4 },
              { -8743, 10, -4 },
              { -12462, 10, -4 },
              { 4626, 10, -4 },
              { 11755, 10, -4 },
              { 20817, 10, -4 },
              { -21055, 10, -4 },
              { -24471, 10, -4 },
              { 2618, 10, -4 },
              { 5307, 10, -4 },
              { -45192, 10, -4 },
              { -39, 10, -1 },
              { 27331, 10, -4 },
              { 24394, 10, -4 },
              { -38288, 10, -4 },
              { -33929, 10, -4 },
              { -59665, 10, -4 },
              { -64264, 10, -4 },
              { 15953, 10, -4 },
              { 1921, 10, -3 },
              { 2932, 10, -4 },
              { -29638, 10, -4 },
              { -28269, 10, -4 },
              { -44041, 10, -4 },
              { -57776, 10, -4 },
              { -55784, 10, -4 },
              { -73508, 10, -4 },
              { -63482, 10, -4 },
              { 34333, 10, -4 },
              { 40771, 10, -4 },
              { 55844, 10, -4 }
            },
            y {
              { 1021, 10, -4 },
              { -14752, 10, -4 },
              { 10602, 10, -4 },
              { -3381, 10, -4 },
              { 13031, 10, -4 },
              { 2351, 10, -4 },
              { -6456, 10, -4 },
              { 5225, 10, -4 },
              { -14603, 10, -4 },
              { -1123, 10, -3 },
              { 8075, 10, -4 },
              { 21751, 10, -4 },
              { 26227, 10, -4 },
              { 18887, 10, -4 },
              { 23281, 10, -4 },
              { -19603, 10, -4 },
              { 2896, 10, -4 },
              { 1472, 10, -4 },
              { -8027, 10, -4 },
              { -2209, 10, -3 },
              { -10228, 10, -4 },
              { 2155, 10, -4 },
              { -8978, 10, -4 },
              { 6584, 10, -4 },
              { -14638, 10, -4 },
              { -9573, 10, -4 },
              { 10698, 10, -4 },
              { -2797, 10, -4 },
              { 12566, 10, -4 },
              { 5597, 10, -4 },
              { -16854, 10, -4 },
              { -23855, 10, -4 },
              { -11157, 10, -4 },
              { -19223, 10, -4 },
              { 6894, 10, -4 },
              { 31305, 10, -4 },
              { 23026, 10, -4 },
              { 34374, 10, -4 },
              { 29222, 10, -4 },
              { 26778, 10, -4 },
              { 19435, 10, -4 },
              { 27048, 10, -4 },
              { 28838, 10, -4 },
              { -19307, 10, -4 },
              { -28256, 10, -4 },
              { 2929, 10, -4 },
              { 11111, 10, -4 },
              { 10791, 10, -4 },
              { -6489, 10, -4 },
              { -856, 10, -4 },
              { 598, 10, -4 },
              { -16847, 10, -4 },
              { -9312, 10, -4 },
              { -30977, 10, -4 },
              { -24374, 10, -4 },
              { -12046, 10, -4 },
              { -9351, 10, -4 },
              { -12788, 10, -4 },
              { 14606, 10, -4 },
              { -23028, 10, -4 }
            },
            z {
              { -9757, 10, -4 },
              { -5259, 10, -4 },
              { -1709, 10, -4 },
              { 3034, 10, -4 },
              { 4388, 10, -4 },
              { 246, 10, -4 },
              { -2375, 10, -4 },
              { 2262, 10, -4 },
              { 366, 10, -4 },
              { 5503, 10, -4 },
              { 7464, 10, -4 },
              { 21, 10, -2 },
              { 1559, 10, -4 },
              { -2713, 10, -4 },
              { 4711, 10, -4 },
              { 3852, 10, -4 },
              { -1256, 10, -4 },
              { -15065, 10, -4 },
              { -178, 10, -2 },
              { 866, 10, -4 },
              { 4686, 10, -4 },
              { 3775, 10, -4 },
              { 11459, 10, -4 },
              { -6303, 10, -4 },
              { 8571, 10, -4 },
              { -2606, 10, -4 },
              { -12618, 10, -4 },
              { 14003, 10, -4 },
              { 15336, 10, -4 },
              { 13261, 10, -4 },
              { -10327, 10, -4 },
              { 5298, 10, -4 },
              { 16479, 10, -4 },
              { 2598, 10, -4 },
              { 18331, 10, -4 },
              { -2141, 10, -4 },
              { 13002, 10, -4 },
              { 7779, 10, -4 },
              { -8919, 10, -4 },
              { 1045, 10, -4 },
              { -1365, 10, -3 },
              { -3544, 10, -4 },
              { 13632, 10, -4 },
              { 14748, 10, -4 },
              { 257, 10, -4 },
              { -12109, 10, -4 },
              { 2707, 10, -4 },
              { -19291, 10, -4 },
              { -17468, 10, -4 },
              { -20592, 10, -4 },
              { -22894, 10, -4 },
              { -20842, 10, -4 },
              { -21938, 10, -4 },
              { 6349, 10, -4 },
              { -9768, 10, -4 },
              { 1418, 10, -4 },
              { 1562, 10, -3 },
              { 19673, 10, -4 },
              { -13181, 10, -4 },
              { 143, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "002E4F9600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 915265, 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 { 30539, 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 {
                  "10595046 47 18259989267069948724",
                  "11524674 6 16989125366228361575",
                  "11578080 2 14044638621132396801",
                  "11607047 403 15474188799346440955",
                  "11963148 33 18412819188081311742",
                  "12107183 9 17540524730449587090",
                  "12166972 35 17967536800010195917",
                  "12236239 1 17967253083002274140",
                  "12403259 226 18338790221539759121",
                  "12403259 415 18041548230922373773",
                  "12422481 6 17346601897753655415",
                  "12516196 113 18412824690365752120",
                  "12616971 3 17775279516960856605",
                  "12633257 1 16773237417744702225",
                  "12760667 363 18342454859550805971",
                  "12969540 114 14418137318330262096",
                  "13288520 33 18410856555788024873",
                  "13533116 47 18339923843539064280",
                  "13685833 64 18412263952098955098",
                  "13782708 43 17703224139485262615",
                  "13862211 1 18411981360045716434",
                  "14341114 176 18410575127950667489",
                  "14347332 77 18408599258157796413",
                  "14955137 171 18059857285162031425",
                  "15183329 4 18334294253736490042",
                  "15196674 1 18338514252795121729",
                  "15209289 33 18335698351739143219",
                  "15510800 12 17201089081062361998",
                  "15788980 27 17632574976422779063",
                  "15927050 60 17766558337164524060",
                  "17349148 13 18410857672036325741",
                  "17492 89 18123748922647734879",
                  "17844677 252 18410860979267061080",
                  "1813 80 17603868849957385446",
                  "18681886 176 18409448094889539208",
                  "18927931 339 18412263939520183775",
                  "20028762 73 18130784611596824247",
                  "21150785 3 17095528409209191870",
                  "21236236 1 18411702054396859353",
                  "21267235 1 18409452501151523003",
                  "21279426 13 18408878529700324189",
                  "21682296 61 18273502251520857559",
                  "221357 26 18408320012142440473",
                  "22182313 1 17703519778810019613",
                  "22950370 63 18408041797351946968",
                  "23035841 295 18334576832419517035",
                  "23402539 116 18342735208660542324",
                  "23522609 53 18122096231985780425",
                  "23559900 14 18338512061945283857",
                  "23569914 152 13484135089546876827",
                  "25147074 1 18338816570684163097",
                  "3004659 81 18187365424654200026",
                  "335352 9 18410008824218547365",
                  "3383291 50 18335415794315559058",
                  "3411729 13 17986382503200829864",
                  "350125 39 18407760339660678425",
                  "351380 3 18412543215014611754",
                  "4340502 62 14333135195209794701",
                  "465052 167 18272655662391055414",
                  "497634 4 17967531255539485813",
                  "5104073 3 18272931643683004777",
                  "559249 180 18340767053230503337",
                  "59755656 215 18409448059770840607",
                  "59755656 520 17530683225867663459",
                  "6138700 20 18410577253954386018",
                  "7495541 125 18342176699798568864",
                  "86090 222 16701481004210010598",
                  "8863177 126 18190467258267207891",
                  "999808 66 18041011652305455779"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52333, 10, -2 },
                  { 1514, 10, -2 },
                  { 237, 10, -2 },
                  { 104, 10, -2 },
                  { 717, 10, -2 },
                  { 75, 10, -2 },
                  { -29, 10, -2 },
                  { -825, 10, -2 },
                  { -67, 10, -2 },
                  { -89, 10, -2 },
                  { 31, 10, -2 },
                  { 32, 10, -2 },
                  { -15, 10, -2 },
                  { 1, 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 { 1127495, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 285, 10, 0 }
              }
            }
          }
        },
        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,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 -0.23",
          "11 0.14",
          "2 -0.57",
          "22 -0.14",
          "23 -0.15",
          "24 -0.07",
          "25 -0.14",
          "26 0.71",
          "58 0.15",
          "59 0.15",
          "60 0.15"
        }
      },
      {
        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 { 32, 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 {
          "6",
          "1 2 acceptor",
          "5 5 6 11 13 15 rings",
          "6 1 22 23 24 25 26 rings",
          "6 3 4 5 6 9 10 rings",
          "6 3 4 7 8 12 14 rings",
          "6 7 8 16 17 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 7,
      atom-chiral-def 6,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}