PC-Compounds ::= {
  {
    id {
      id cid 809033
    },
    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 {
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        5,
        11,
        38,
        11,
        13,
        15,
        12,
        13,
        22,
        25,
        26,
        6,
        7,
        27,
        8,
        28,
        29,
        9,
        30,
        31,
        10,
        32,
        33,
        10,
        34,
        35,
        36,
        37,
        12,
        14,
        16,
        19,
        20,
        17,
        39,
        18,
        40,
        18,
        21,
        41,
        23,
        42,
        24,
        43,
        44,
        45,
        46,
        23,
        24,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 979, 10, -3 },
              { 2394, 10, -3 },
              { 915, 10, -3 },
              { -53514, 10, -4 },
              { -1444, 10, -4 },
              { 651, 10, -4 },
              { -3317, 10, -4 },
              { 11675, 10, -4 },
              { 772, 10, -3 },
              { 9363, 10, -4 },
              { 11522, 10, -4 },
              { 2626, 10, -4 },
              { 21974, 10, -4 },
              { -11635, 10, -4 },
              { 36495, 10, -4 },
              { 33627, 10, -4 },
              { 47519, 10, -4 },
              { 45817, 10, -4 },
              { -18393, 10, -4 },
              { -18859, 10, -4 },
              { 61451, 10, -4 },
              { -39464, 10, -4 },
              { -32286, 10, -4 },
              { -32752, 10, -4 },
              { -61579, 10, -4 },
              { -60078, 10, -4 },
              { -108, 10, -2 },
              { -8737, 10, -4 },
              { 2976, 10, -4 },
              { -3738, 10, -4 },
              { -12965, 10, -4 },
              { 1209, 10, -3 },
              { 21418, 10, -4 },
              { 17236, 10, -4 },
              { 531, 10, -3 },
              { 379, 10, -4 },
              { 1776, 10, -3 },
              { 17807, 10, -4 },
              { 37055, 10, -4 },
              { 32548, 10, -4 },
              { 54726, 10, -4 },
              { -1296, 10, -3 },
              { -13774, 10, -4 },
              { 67064, 10, -4 },
              { 66717, 10, -4 },
              { 61555, 10, -4 },
              { -37214, 10, -4 },
              { -38033, 10, -4 },
              { -71997, 10, -4 },
              { -61563, 10, -4 },
              { -57978, 10, -4 },
              { -54707, 10, -4 },
              { -70229, 10, -4 },
              { -60882, 10, -4 }
            },
            y {
              { -11065, 10, -4 },
              { 7459, 10, -4 },
              { 23494, 10, -4 },
              { 6869, 10, -4 },
              { -19253, 10, -4 },
              { -24176, 10, -4 },
              { -30934, 10, -4 },
              { -34711, 10, -4 },
              { -41446, 10, -4 },
              { -46306, 10, -4 },
              { 1922, 10, -4 },
              { 1186, 10, -3 },
              { 20685, 10, -4 },
              { 106, 10, -2 },
              { 1752, 10, -4 },
              { 28623, 10, -4 },
              { 9245, 10, -4 },
              { 23192, 10, -4 },
              { 6636, 10, -4 },
              { 13315, 10, -4 },
              { 4117, 10, -4 },
              { 8113, 10, -4 },
              { 5394, 10, -4 },
              { 12074, 10, -4 },
              { 15288, 10, -4 },
              { -2745, 10, -4 },
              { -13739, 10, -4 },
              { -28575, 10, -4 },
              { -15846, 10, -4 },
              { -27264, 10, -4 },
              { -35758, 10, -4 },
              { -38514, 10, -4 },
              { -30116, 10, -4 },
              { -37397, 10, -4 },
              { -49965, 10, -4 },
              { -51825, 10, -4 },
              { -53322, 10, -4 },
              { -16302, 10, -4 },
              { -865, 10, -3 },
              { 38987, 10, -4 },
              { 29201, 10, -4 },
              { 4544, 10, -4 },
              { 16384, 10, -4 },
              { 4945, 10, -4 },
              { 9827, 10, -4 },
              { -6414, 10, -4 },
              { 2413, 10, -4 },
              { 14148, 10, -4 },
              { 1558, 10, -3 },
              { 11479, 10, -4 },
              { 25638, 10, -4 },
              { -12296, 10, -4 },
              { -4918, 10, -4 },
              { 1123, 10, -4 }
            },
            z {
              { -6412, 10, -4 },
              { -1393, 10, -4 },
              { 3531, 10, -4 },
              { 24, 10, -4 },
              { -2263, 10, -4 },
              { 12092, 10, -4 },
              { -11997, 10, -4 },
              { 13184, 10, -4 },
              { -10818, 10, -4 },
              { 3547, 10, -4 },
              { -2713, 10, -4 },
              { 333, 10, -4 },
              { 2445, 10, -4 },
              { 259, 10, -4 },
              { -3302, 10, -4 },
              { 447, 10, -3 },
              { -1392, 10, -4 },
              { 2649, 10, -4 },
              { 11826, 10, -4 },
              { -11387, 10, -4 },
              { -3139, 10, -4 },
              { 102, 10, -4 },
              { 11748, 10, -4 },
              { -11465, 10, -4 },
              { -8588, 10, -4 },
              { 8657, 10, -4 },
              { -2857, 10, -4 },
              { 15702, 10, -4 },
              { 18825, 10, -4 },
              { -22325, 10, -4 },
              { -9957, 10, -4 },
              { 23455, 10, -4 },
              { 11125, 10, -4 },
              { -14448, 10, -4 },
              { -17283, 10, -4 },
              { 6577, 10, -4 },
              { 413, 10, -3 },
              { -9803, 10, -4 },
              { -6268, 10, -4 },
              { 7469, 10, -4 },
              { 4181, 10, -4 },
              { 21012, 10, -4 },
              { -20499, 10, -4 },
              { 6228, 10, -4 },
              { -1086, 10, -3 },
              { -6149, 10, -4 },
              { 20958, 10, -4 },
              { -20728, 10, -4 },
              { -5201, 10, -4 },
              { -18854, 10, -4 },
              { -8592, 10, -4 },
              { 8846, 10, -4 },
              { 5147, 10, -4 },
              { 1887, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000C584900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 768461, 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 { 40714, 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 17618784652485261055",
                  "10906281 52 17749973076011816501",
                  "1100329 8 18341046415315406696",
                  "11421498 54 17346046575910032689",
                  "11488393 25 18265342706964436075",
                  "11719270 70 18411130312481729435",
                  "12160290 23 17764058012735579399",
                  "12236239 1 17203330017938240841",
                  "12553582 1 17331692241019323471",
                  "12592029 89 18336260163267735937",
                  "12730499 353 18335987493638899353",
                  "12788726 201 17763164144432281370",
                  "13083527 12 18048025273158572202",
                  "13140716 1 18411133670950878674",
                  "13540713 4 17698450159261891160",
                  "138480 1 17907016175255609951",
                  "13911987 19 18336839661820540708",
                  "14790565 3 18338515369212344653",
                  "14866123 147 18338513170484955858",
                  "14955137 171 18122053218199248746",
                  "15664445 248 17764590911436099695",
                  "15775530 1 17537989273753072908",
                  "15927050 60 18411697725212873526",
                  "16728300 4 17535159196128271930",
                  "17138139 8 17557956689098465783",
                  "17980427 23 16443354216764754719",
                  "18915476 22 18263912255732745765",
                  "19427546 20 17833276698607087244",
                  "19591789 44 18410291449592443294",
                  "20028762 73 18200875183564084199",
                  "20197701 30 18411418453121037507",
                  "20567600 347 18333735701808506827",
                  "20642791 13 17836072747853659628",
                  "21033648 29 18337938078448316904",
                  "21033650 10 16771582588410970712",
                  "21049683 118 18054198159043579584",
                  "21054139 6 18272359923959914831",
                  "21197605 99 18265624358683795195",
                  "21344244 181 18059872653045932782",
                  "21344244 246 18270964540214199374",
                  "21421861 104 18053111627155235121",
                  "21521721 280 18342182214795157065",
                  "21781051 124 18189075203589715754",
                  "22224240 67 18411981403538857809",
                  "2260408 40 18117870753851288777",
                  "22956985 138 17824539669400231578",
                  "23558518 356 17540527355150040216",
                  "23559900 14 17975967675368710011",
                  "23569943 247 17200256754627594478",
                  "238918 7 18191607421750105491",
                  "249057 3 18334863853338749892",
                  "3178227 256 18410301310599985041",
                  "3298306 158 18335137566159043102",
                  "335352 9 18413390952092698524",
                  "3383291 50 18340770330903259514",
                  "340366 18 18115595975593421636",
                  "38695281 34 18342173358588104879",
                  "404807 14 14758208388037223940",
                  "4058900 60 18336555932043781081",
                  "4340502 62 18341621438411366793",
                  "5265222 85 18262530311356138636",
                  "550186 7 16516782811165237781",
                  "59755656 215 18261393313026735029",
                  "59755656 520 18340483469055462332",
                  "6138700 20 18339366249984685630",
                  "6669772 16 18342179947390151982",
                  "6679774 75 18115288017827557834",
                  "81228 2 17688296207078549880"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51514, 10, -2 },
                  { 1105, 10, -2 },
                  { 477, 10, -2 },
                  { 116, 10, -2 },
                  { 676, 10, -2 },
                  { 757, 10, -2 },
                  { 4, 10, -2 },
                  { -927, 10, -2 },
                  { -35, 10, -2 },
                  { -338, 10, -2 },
                  { 2, 10, -2 },
                  { 69, 10, -2 },
                  { 51, 10, -2 },
                  { 65, 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 { 1112732, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2841, 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 "2010.05.05"
            },
            value ivec {
              1,
              14,
              12,
              10,
              4,
              13,
              3,
              6,
              5,
              7,
              8,
              11,
              2,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.85",
          "11 -0.07",
          "12 0.17",
          "13 0.14",
          "14 0.05",
          "15 -0.18",
          "16 -0.11",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 0.33",
          "20 -0.15",
          "21 0.14",
          "22 0.1",
          "23 -0.15",
          "24 -0.15",
          "25 0.37",
          "26 0.37",
          "3 -0.57",
          "38 0.4",
          "39 0.15",
          "4 -0.84",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "47 0.15",
          "48 0.15",
          "5 0.37"
        }
      },
      {
        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 {
          "8",
          "1 1 cation",
          "1 1 donor",
          "1 4 cation",
          "3 2 3 13 cation",
          "5 2 3 11 12 13 rings",
          "6 14 19 20 22 23 24 rings",
          "6 2 13 15 16 17 18 rings",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 1
    }
  }
}