PC-Compounds ::= {
  {
    id {
      id cid 56125590
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        17,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        15,
        40,
        16,
        16,
        17,
        38,
        19,
        20,
        22,
        18,
        19,
        7,
        8,
        26,
        27,
        9,
        28,
        29,
        10,
        30,
        31,
        11,
        32,
        33,
        11,
        12,
        13,
        14,
        34,
        15,
        35,
        15,
        16,
        18,
        36,
        37,
        20,
        21,
        39,
        23,
        41,
        24,
        42,
        24,
        25,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -17524, 10, -4 },
              { -3834, 10, -4 },
              { -872, 10, -4 },
              { 40845, 10, -4 },
              { 2773, 10, -3 },
              { -62218, 10, -4 },
              { -62803, 10, -4 },
              { -47762, 10, -4 },
              { -57457, 10, -4 },
              { -40026, 10, -4 },
              { -44395, 10, -4 },
              { -27905, 10, -4 },
              { -36735, 10, -4 },
              { -20331, 10, -4 },
              { -24753, 10, -4 },
              { -7829, 10, -4 },
              { 11538, 10, -4 },
              { 2347, 10, -3 },
              { 382, 10, -2 },
              { 31384, 10, -4 },
              { 46853, 10, -4 },
              { 51334, 10, -4 },
              { 571, 10, -2 },
              { 59453, 10, -4 },
              { 66537, 10, -4 },
              { -68149, 10, -4 },
              { -66656, 10, -4 },
              { -73112, 10, -4 },
              { -56876, 10, -4 },
              { -42582, 10, -4 },
              { -47788, 10, -4 },
              { -64813, 10, -4 },
              { -56257, 10, -4 },
              { -24815, 10, -4 },
              { -40213, 10, -4 },
              { 12067, 10, -4 },
              { 11391, 10, -4 },
              { -4145, 10, -4 },
              { 31123, 10, -4 },
              { -22156, 10, -4 },
              { 45002, 10, -4 },
              { 52572, 10, -4 },
              { 67729, 10, -4 },
              { 66194, 10, -4 },
              { 64058, 10, -4 },
              { 76809, 10, -4 }
            },
            y {
              { -18279, 10, -4 },
              { -25273, 10, -4 },
              { -7383, 10, -4 },
              { -5936, 10, -4 },
              { 5648, 10, -4 },
              { 15895, 10, -4 },
              { 19909, 10, -4 },
              { 13482, 10, -4 },
              { 8649, 10, -4 },
              { 4867, 10, -4 },
              { 2921, 10, -4 },
              { -846, 10, -4 },
              { -4997, 10, -4 },
              { -8609, 10, -4 },
              { -10701, 10, -4 },
              { -14429, 10, -4 },
              { -11966, 10, -4 },
              { -7369, 10, -4 },
              { 6353, 10, -4 },
              { -14719, 10, -4 },
              { 17187, 10, -4 },
              { -8083, 10, -4 },
              { 15283, 10, -4 },
              { 215, 10, -3 },
              { 26245, 10, -4 },
              { 6794, 10, -4 },
              { 23729, 10, -4 },
              { 22257, 10, -4 },
              { 29013, 10, -4 },
              { 23118, 10, -4 },
              { 885, 10, -3 },
              { 515, 10, -4 },
              { 12461, 10, -4 },
              { 73, 10, -3 },
              { -6668, 10, -4 },
              { -7963, 10, -4 },
              { -22901, 10, -4 },
              { 1755, 10, -4 },
              { -25084, 10, -4 },
              { -18594, 10, -4 },
              { 2688, 10, -3 },
              { -18028, 10, -4 },
              { 841, 10, -4 },
              { 27955, 10, -4 },
              { 35708, 10, -4 },
              { 23654, 10, -4 }
            },
            z {
              { 21577, 10, -4 },
              { -281, 10, -4 },
              { -14734, 10, -4 },
              { 443, 10, -4 },
              { -1347, 10, -3 },
              { -1014, 10, -3 },
              { 4542, 10, -4 },
              { -14445, 10, -4 },
              { 13371, 10, -4 },
              { -4776, 10, -4 },
              { 8459, 10, -4 },
              { -8938, 10, -4 },
              { 17147, 10, -4 },
              { -173, 10, -4 },
              { 12857, 10, -4 },
              { -4854, 10, -4 },
              { -20555, 10, -4 },
              { -12688, 10, -4 },
              { -5504, 10, -4 },
              { -418, 10, -3 },
              { -2166, 10, -4 },
              { 9314, 10, -4 },
              { 6434, 10, -4 },
              { 12424, 10, -4 },
              { 10334, 10, -4 },
              { -11696, 10, -4 },
              { -16385, 10, -4 },
              { 7416, 10, -4 },
              { 6098, 10, -4 },
              { -15294, 10, -4 },
              { -24384, 10, -4 },
              { 13714, 10, -4 },
              { 23583, 10, -4 },
              { -19244, 10, -4 },
              { 2732, 10, -3 },
              { -30733, 10, -4 },
              { -21202, 10, -4 },
              { -17696, 10, -4 },
              { -1099, 10, -4 },
              { 30123, 10, -4 },
              { -6675, 10, -4 },
              { 13424, 10, -4 },
              { 19303, 10, -4 },
              { 21147, 10, -4 },
              { 5406, 10, -4 },
              { 755, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "0358689600000009"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 511126, 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 { 40733, 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 17894356587631377197",
                  "10319688 77 17401490841332452131",
                  "10319926 262 17095533867975527195",
                  "10498660 4 15841559587023567082",
                  "10670039 82 15985118418215895216",
                  "10692045 39 17896035451408069099",
                  "10928967 22 12180119942781276456",
                  "11370993 144 18041270046196534162",
                  "12422481 6 16153704284817486211",
                  "12596602 18 18333731342616947674",
                  "12633257 1 15719400541867800271",
                  "13103583 49 16081367492446542754",
                  "13402501 40 18411697668966725085",
                  "13673619 4 8070026670605436607",
                  "13690498 29 14835536143513780325",
                  "13782708 43 9079116648167290528",
                  "14123256 34 11530478913495001304",
                  "14251764 30 7853569119317009449",
                  "14420673 8 16081368492841873914",
                  "14528608 73 15697997422798759406",
                  "14767858 380 15913036608972939197",
                  "14931854 50 15267345115115498072",
                  "14951699 99 18041570247030514236",
                  "15183329 4 17060335219536943737",
                  "15188451 53 16660929997232985211",
                  "15238133 3 18261961838290883500",
                  "15348495 7 17749113326231768112",
                  "15537594 2 12324248277930769192",
                  "15575132 122 16128384718727419033",
                  "16110190 28 17167866400144776652",
                  "16994733 274 17846219896254566033",
                  "1813 80 12685098068186993830",
                  "20157964 124 18130506340401420014",
                  "21033648 29 18334584550570615726",
                  "21298829 104 17632582630213445329",
                  "21304303 64 17918000464759697873",
                  "21307412 95 10375863070693149905",
                  "21403212 168 16008738084090886167",
                  "21682296 61 8070026675417381409",
                  "21859007 373 17459739329185455077",
                  "22122407 14 18272373113372451320",
                  "221357 26 11455890265296521274",
                  "22765269 38 18201719552558933445",
                  "22950370 63 11314030158009660991",
                  "23559900 14 17824566100686889407",
                  "270888 7 18060136578901945360",
                  "2748736 6 18060418010417592336",
                  "2767999 5 17703784817010184704",
                  "2838139 119 18130785620797515509",
                  "2916195 48 18409450259199790861",
                  "312425 54 17458339762969040778",
                  "34797466 226 12391500997191107683",
                  "351380 3 13045941304875511976",
                  "3737641 26 14346615139389918664",
                  "3862424 121 11598853229859748445",
                  "393628 194 17988650734689399881",
                  "437815 12 9439395827328748951",
                  "439807 62 8862951584130752416",
                  "445580 182 17095517422371553808",
                  "46194498 28 11383821663468761642",
                  "465052 167 12107792895411110898",
                  "474113 269 14057293047524667177",
                  "5104073 3 16226346900914775381",
                  "513202 73 11819268941423934327",
                  "5207 217 16630237074240296127",
                  "54039377 194 12324230639101854768",
                  "543368 44 17489869320063902561",
                  "5924683 9 17896605166262282435",
                  "6608658 132 15769504153021555721",
                  "7970288 3 12179839515855700656",
                  "8863177 126 11819574643773234161",
                  "9981440 41 17313673634122094705",
                  "999808 66 11241967066387421568"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48781, 10, -2 },
                  { 1808, 10, -2 },
                  { 224, 10, -2 },
                  { 179, 10, -2 },
                  { 473, 10, -2 },
                  { 47, 10, -2 },
                  { 17, 10, -2 },
                  { 1484, 10, -2 },
                  { 393, 10, -2 },
                  { 136, 10, -2 },
                  { 15, 10, -2 },
                  { -107, 10, -2 },
                  { -38, 10, -2 },
                  { 146, 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 { 1069122, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2647, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              9,
              18,
              41,
              23,
              11,
              17,
              43,
              51,
              35,
              20,
              40,
              45,
              3,
              48,
              38,
              33,
              46,
              31,
              27,
              44,
              13,
              5,
              26,
              14,
              42,
              50,
              28,
              34,
              16,
              22,
              2,
              30,
              19,
              47,
              21,
              7,
              1,
              29,
              10,
              15,
              25,
              32,
              6,
              37,
              36,
              24,
              12,
              4,
              49,
              8,
              39
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.53",
          "10 -0.14",
          "11 -0.14",
          "12 -0.15",
          "13 -0.15",
          "14 0.09",
          "15 0.08",
          "16 0.54",
          "17 0.48",
          "18 0.05",
          "19 0.14",
          "2 -0.57",
          "20 -0.3",
          "21 -0.11",
          "22 -0.18",
          "23 -0.14",
          "24 -0.15",
          "25 0.14",
          "3 -0.73",
          "34 0.15",
          "35 0.15",
          "38 0.37",
          "39 0.15",
          "4 0.33",
          "40 0.45",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.57",
          "8 0.14",
          "9 0.14"
        }
      },
      {
        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 { 48, 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 {
          "8",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 donor",
          "3 4 5 19 cation",
          "5 4 5 18 19 20 rings",
          "6 10 11 12 13 14 15 rings",
          "6 4 19 21 22 23 24 rings",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 21
    }
  }
}