PC-Compounds ::= {
  {
    id {
      id cid 69981305
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18
      },
      aid2 {
        9,
        32,
        16,
        33,
        17,
        34,
        5,
        7,
        19,
        20,
        8,
        9,
        8,
        10,
        11,
        13,
        21,
        22,
        23,
        12,
        14,
        15,
        12,
        24,
        25,
        26,
        27,
        28,
        17,
        29,
        16,
        30,
        18,
        18,
        31
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -397, 10, -2 },
              { 35846, 10, -4 },
              { 45495, 10, -4 },
              { -3377, 10, -3 },
              { -23231, 10, -4 },
              { 135, 10, -4 },
              { -40962, 10, -4 },
              { -9831, 10, -4 },
              { -26664, 10, -4 },
              { 14032, 10, -4 },
              { -33, 10, -2 },
              { -16698, 10, -4 },
              { -51905, 10, -4 },
              { 23172, 10, -4 },
              { 18292, 10, -4 },
              { 3169, 10, -3 },
              { 36571, 10, -4 },
              { 4083, 10, -3 },
              { -41018, 10, -4 },
              { -29386, 10, -4 },
              { -33729, 10, -4 },
              { -45419, 10, -4 },
              { -75, 10, -2 },
              { 4122, 10, -4 },
              { -19232, 10, -4 },
              { -56818, 10, -4 },
              { -47781, 10, -4 },
              { -5951, 10, -3 },
              { 20124, 10, -4 },
              { 11498, 10, -4 },
              { 51273, 10, -4 },
              { -40137, 10, -4 },
              { 28232, 10, -4 },
              { 4086, 10, -3 }
            },
            y {
              { -16557, 10, -4 },
              { 26616, 10, -4 },
              { -14922, 10, -4 },
              { 11276, 10, -4 },
              { 698, 10, -4 },
              { -5359, 10, -4 },
              { 12147, 10, -4 },
              { 4399, 10, -4 },
              { -12764, 10, -4 },
              { -152, 10, -3 },
              { -18821, 10, -4 },
              { -22525, 10, -4 },
              { 22703, 10, -4 },
              { -10179, 10, -4 },
              { 10845, 10, -4 },
              { 14549, 10, -4 },
              { -6475, 10, -4 },
              { 5889, 10, -4 },
              { 9296, 10, -4 },
              { 21044, 10, -4 },
              { 14522, 10, -4 },
              { 2483, 10, -4 },
              { 14936, 10, -4 },
              { -26744, 10, -4 },
              { -33043, 10, -4 },
              { 23138, 10, -4 },
              { 32607, 10, -4 },
              { 20412, 10, -4 },
              { -19746, 10, -4 },
              { 17688, 10, -4 },
              { 8776, 10, -4 },
              { -26244, 10, -4 },
              { 31324, 10, -4 },
              { -23017, 10, -4 }
            },
            z {
              { 5352, 10, -4 },
              { 9184, 10, -4 },
              { -1226, 10, -3 },
              { 2874, 10, -4 },
              { 2981, 10, -4 },
              { 1939, 10, -4 },
              { -10652, 10, -4 },
              { 1838, 10, -4 },
              { 4227, 10, -4 },
              { 747, 10, -4 },
              { 3185, 10, -4 },
              { 4329, 10, -4 },
              { -10587, 10, -4 },
              { -5255, 10, -4 },
              { 56, 10, -2 },
              { 4452, 10, -4 },
              { -6404, 10, -4 },
              { -1549, 10, -4 },
              { 10878, 10, -4 },
              { 5298, 10, -4 },
              { -1855, 10, -3 },
              { -13283, 10, -4 },
              { 527, 10, -4 },
              { 3631, 10, -4 },
              { 5362, 10, -4 },
              { -20358, 10, -4 },
              { -8413, 10, -4 },
              { -3054, 10, -4 },
              { -942, 10, -3 },
              { 10618, 10, -4 },
              { -2444, 10, -4 },
              { 61, 10, -2 },
              { 12986, 10, -4 },
              { -15015, 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 "042BD47900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 492612, 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 { 30447, 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 {
                  "10014705 185 18333168367004654133",
                  "10498660 4 18334571330920072437",
                  "10608611 8 18341051925346984296",
                  "10646746 165 18334010609669218076",
                  "1100329 8 16969708785102061600",
                  "11405975 8 18411139121327681058",
                  "11471102 20 18272933795883222604",
                  "11543360 7 17060326444807669421",
                  "12403259 415 18409453596009604113",
                  "12500047 106 18335139795236819054",
                  "12507560 40 18411420656470850204",
                  "12596602 18 13984960476015234373",
                  "12730499 353 18263364694947715377",
                  "12969540 114 18042668551851231245",
                  "13134695 92 17275384283745299280",
                  "13544592 145 18410577245332309484",
                  "14866123 147 17047412406204898842",
                  "15196674 1 18411704304642970986",
                  "15219456 202 18342742961398297346",
                  "18186145 218 18412268315426927761",
                  "200 152 16988563476630298755",
                  "20510252 161 18340491174632999291",
                  "20645477 56 18337394936835500769",
                  "20645477 70 17846508036508764814",
                  "20681677 76 18343018942811182008",
                  "21033648 29 18333448729490305369",
                  "21065201 7 18186802508327567210",
                  "21521239 73 18130488770470563911",
                  "221357 26 18200306598729738293",
                  "22943178 12 18340772640729806514",
                  "23402539 116 18410285900341411060",
                  "23402655 69 18202001018982710780",
                  "23557571 272 18261958551828537876",
                  "23559900 14 18343585123286963130",
                  "25 1 18265330617031767895",
                  "2748010 2 18339648935340171034",
                  "32948 21 18261678077985207446",
                  "335352 9 18337672993081761806",
                  "4028521 119 18410290290146348317",
                  "495365 180 17917134057716913448",
                  "5104073 3 18411141359111313282",
                  "5281201 14 18341058496594141188",
                  "56616090 163 18261958427991625255",
                  "633830 44 18341602690631232805",
                  "69090 78 18201159969902518311",
                  "9709674 26 18269280225844446914"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 35282, 10, -2 },
                  { 979, 10, -2 },
                  { 249, 10, -2 },
                  { 95, 10, -2 },
                  { 193, 10, -2 },
                  { 22, 10, -2 },
                  { 15, 10, -2 },
                  { 454, 10, -2 },
                  { 269, 10, -2 },
                  { 1, 10, 0 },
                  { -22, 10, -2 },
                  { -8, 10, -2 },
                  { 15, 10, -2 },
                  { 22, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 758251, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1961, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              6,
              3,
              4,
              5,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.53",
          "11 -0.15",
          "12 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.08",
          "17 0.08",
          "18 -0.15",
          "2 -0.53",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "29 0.15",
          "3 -0.53",
          "30 0.15",
          "31 0.15",
          "32 0.45",
          "33 0.45",
          "34 0.45",
          "4 0.14",
          "5 -0.14",
          "8 -0.15",
          "9 0.08"
        }
      },
      {
        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 { 3, 10, 0 }
      },
      {
        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 1 donor",
          "1 13 hydrophobe",
          "1 2 donor",
          "1 3 donor",
          "6 10 14 15 16 17 18 rings",
          "6 5 6 8 9 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 25
    }
  }
}