PC-Compounds ::= {
  {
    id {
      id cid 53262913
    },
    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 {
        s,
        o,
        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,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        20,
        21,
        14,
        22,
        26,
        29,
        9,
        11,
        14,
        18,
        21,
        21,
        22,
        43,
        9,
        10,
        30,
        31,
        32,
        33,
        11,
        12,
        13,
        15,
        34,
        16,
        35,
        17,
        16,
        18,
        36,
        19,
        37,
        38,
        20,
        39,
        40,
        41,
        42,
        23,
        24,
        25,
        27,
        44,
        28,
        45,
        27,
        28,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 13628, 10, -4 },
              { -60468, 10, -4 },
              { 26341, 10, -4 },
              { 89255, 10, -4 },
              { -59421, 10, -4 },
              { 4589, 10, -4 },
              { 28533, 10, -4 },
              { -55018, 10, -4 },
              { -65874, 10, -4 },
              { -42795, 10, -4 },
              { -45666, 10, -4 },
              { -29905, 10, -4 },
              { -35618, 10, -4 },
              { -65822, 10, -4 },
              { -19747, 10, -4 },
              { -22589, 10, -4 },
              { -80677, 10, -4 },
              { -6284, 10, -4 },
              { -86412, 10, -4 },
              { -3378, 10, -4 },
              { 15606, 10, -4 },
              { 33273, 10, -4 },
              { 48035, 10, -4 },
              { 53607, 10, -4 },
              { 56317, 10, -4 },
              { 75738, 10, -4 },
              { 67457, 10, -4 },
              { 70168, 10, -4 },
              { 97127, 10, -4 },
              { -57146, 10, -4 },
              { -54037, 10, -4 },
              { -73654, 10, -4 },
              { -70656, 10, -4 },
              { -28081, 10, -4 },
              { -37454, 10, -4 },
              { -1474, 10, -3 },
              { -85547, 10, -4 },
              { -82459, 10, -4 },
              { -84975, 10, -4 },
              { -97174, 10, -4 },
              { -81803, 10, -4 },
              { -9991, 10, -4 },
              { 35333, 10, -4 },
              { 47338, 10, -4 },
              { 52389, 10, -4 },
              { 71742, 10, -4 },
              { 76012, 10, -4 },
              { 107628, 10, -4 },
              { 95209, 10, -4 },
              { 9584, 10, -3 }
            },
            y {
              { 30362, 10, -4 },
              { -24614, 10, -4 },
              { -14299, 10, -4 },
              { -10642, 10, -4 },
              { -2769, 10, -4 },
              { 6346, 10, -4 },
              { 8976, 10, -4 },
              { 19818, 10, -4 },
              { 9204, 10, -4 },
              { 12857, 10, -4 },
              { -73, 10, -4 },
              { 17948, 10, -4 },
              { -8211, 10, -4 },
              { -14629, 10, -4 },
              { 9834, 10, -4 },
              { -3152, 10, -4 },
              { -148, 10, -2 },
              { 14794, 10, -4 },
              { -2826, 10, -3 },
              { 28162, 10, -4 },
              { 13458, 10, -4 },
              { -4268, 10, -4 },
              { -5942, 10, -4 },
              { -16675, 10, -4 },
              { 3214, 10, -4 },
              { -9099, 10, -4 },
              { -18255, 10, -4 },
              { 1635, 10, -4 },
              { -918, 10, -4 },
              { 28833, 10, -4 },
              { 22425, 10, -4 },
              { 12737, 10, -4 },
              { 6484, 10, -4 },
              { 27991, 10, -4 },
              { -18282, 10, -4 },
              { -9541, 10, -4 },
              { -6982, 10, -4 },
              { -12864, 10, -4 },
              { -30489, 10, -4 },
              { -28447, 10, -4 },
              { -36325, 10, -4 },
              { 36628, 10, -4 },
              { 16496, 10, -4 },
              { -23893, 10, -4 },
              { 11507, 10, -4 },
              { -26629, 10, -4 },
              { 9063, 10, -4 },
              { -3679, 10, -4 },
              { -1069, 10, -4 },
              { 907, 10, -3 }
            },
            z {
              { 3922, 10, -4 },
              { 6707, 10, -4 },
              { -1901, 10, -4 },
              { -2448, 10, -4 },
              { -1442, 10, -4 },
              { 791, 10, -4 },
              { 1139, 10, -4 },
              { -9314, 10, -4 },
              { -7228, 10, -4 },
              { -4292, 10, -4 },
              { 131, 10, -4 },
              { -3804, 10, -4 },
              { 5157, 10, -4 },
              { 1887, 10, -4 },
              { 1242, 10, -4 },
              { 5685, 10, -4 },
              { -848, 10, -4 },
              { 1885, 10, -4 },
              { 2826, 10, -4 },
              { 3629, 10, -4 },
              { 1722, 10, -4 },
              { -59, 10, -3 },
              { -1088, 10, -4 },
              { -804, 10, -3 },
              { 5406, 10, -4 },
              { -2001, 10, -4 },
              { -8496, 10, -4 },
              { 4951, 10, -4 },
              { 4412, 10, -4 },
              { -3487, 10, -4 },
              { -19897, 10, -4 },
              { -37, 10, -3 },
              { -16702, 10, -4 },
              { -7502, 10, -4 },
              { 8688, 10, -4 },
              { 9681, 10, -4 },
              { 5067, 10, -4 },
              { -11472, 10, -4 },
              { 13455, 10, -4 },
              { 819, 10, -4 },
              { -2982, 10, -4 },
              { 4855, 10, -4 },
              { 172, 10, -3 },
              { -13211, 10, -4 },
              { 1121, 10, -3 },
              { -13935, 10, -4 },
              { 10274, 10, -4 },
              { 2996, 10, -4 },
              { 15194, 10, -4 },
              { 104, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "032CBA4100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 903435, 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 { 45758, 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 {
                  "10411042 1 18411983576381502577",
                  "10670039 82 16443058383944728997",
                  "11135609 99 18340769350758581719",
                  "11315181 36 18271807895512611273",
                  "11409948 8 18272361032541434488",
                  "11756154 67 18334858351042012111",
                  "11828042 226 18058447768488484144",
                  "11963148 33 18410004408523564942",
                  "12089408 11 17603304826647157592",
                  "12516196 113 18272086080855518416",
                  "1361 4 18263361399996396538",
                  "13668630 136 18412263921675435839",
                  "13673619 4 18261111894122242437",
                  "13685833 64 18342458144625872001",
                  "13690498 29 18260542325750513493",
                  "14068700 675 18040719155973665364",
                  "14178184 131 18059571455748567719",
                  "14202775 3 18200315417242174286",
                  "150020 25 18412260598140992572",
                  "15183329 4 16370725924452014220",
                  "15419008 91 18264747957205465404",
                  "15461852 350 18260553312023583966",
                  "15510794 2 18413385432088713581",
                  "15510800 12 18261118525583357571",
                  "15849732 13 18273492364790686940",
                  "15979999 66 18186241736561746156",
                  "18335252 98 18272652338461128950",
                  "18603816 31 17346029087526643623",
                  "18608769 82 18412543227778551703",
                  "18643901 69 18186239537864316143",
                  "18681886 176 18335415781667351360",
                  "20105231 36 17846787287383603990",
                  "2026 5 18412826876452267639",
                  "20721686 124 12396288254509592552",
                  "20771845 171 18042690696835400308",
                  "21033650 10 17095518445022929877",
                  "21049683 271 18342739629216774312",
                  "21130935 74 18128256684799885986",
                  "21267235 1 18410576206214143161",
                  "21585482 111 9366807173364980331",
                  "21682296 61 18411422843558652827",
                  "23522609 53 18050603809064107961",
                  "23559900 14 18411130364090584489",
                  "23569917 315 18198911311045062798",
                  "23569943 247 17762062043620201858",
                  "23576562 1 13190918579140929603",
                  "25223398 141 15069493547000909624",
                  "2747138 104 18201717345473459312",
                  "3004659 81 18113899355836488800",
                  "335352 9 18336539431665770469",
                  "3383291 50 18409730690294435283",
                  "3627633 1 18339925900686916185",
                  "4325135 7 18343863291492309932",
                  "4461854 278 17632300102727264927",
                  "54039377 194 18411702101393398095",
                  "54583773 228 18334864965561121820",
                  "5718773 13 18340206392795526175",
                  "57527295 17 17749100046862971513",
                  "58083652 198 16056584457106398777",
                  "59682541 35 18131062750116259288",
                  "6138700 20 18408886231151575403",
                  "6201320 215 15575539246931741212",
                  "636775 8 18412551998491796814",
                  "9953998 17 12319736973422200055",
                  "9962374 69 18200867500046478335",
                  "999808 66 18411984667872173887"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5681, 10, -1 },
                  { 2936, 10, -2 },
                  { 284, 10, -2 },
                  { 8, 10, -1 },
                  { 217, 10, -1 },
                  { 54, 10, -2 },
                  { -5, 10, -2 },
                  { -2178, 10, -2 },
                  { -91, 10, -2 },
                  { -366, 10, -2 },
                  { 8, 10, -2 },
                  { -2, 10, -2 },
                  { 0, 10, 0 },
                  { 225, 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 { 1227885, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3154, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              16,
              19,
              7,
              8,
              12,
              4,
              10,
              6,
              20,
              14,
              9,
              11,
              15,
              13,
              17,
              3,
              18,
              5,
              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 {
          "37",
          "1 -0.08",
          "10 -0.14",
          "11 0.12",
          "12 -0.15",
          "13 -0.15",
          "14 0.57",
          "15 0.05",
          "16 -0.15",
          "17 0.06",
          "18 0.17",
          "2 -0.57",
          "20 -0.11",
          "21 0.44",
          "22 0.54",
          "23 0.09",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.57",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.36",
          "42 0.15",
          "43 0.37",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.48",
          "6 -0.57",
          "7 -0.49",
          "8 0.14",
          "9 0.3"
        }
      },
      {
        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 { 76, 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 {
          "9",
          "1 19 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "5 1 6 18 20 21 rings",
          "5 5 8 9 10 11 rings",
          "6 10 11 12 13 15 16 rings",
          "6 23 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 3
    }
  }
}