PC-Compounds ::= {
  {
    id {
      id cid 9172544
    },
    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
      },
      element {
        n,
        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,
        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
      },
      charge {
        {
          aid 1,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        30
      },
      aid2 {
        6,
        7,
        10,
        31,
        8,
        9,
        12,
        12,
        21,
        16,
        21,
        28,
        30,
        8,
        32,
        33,
        9,
        34,
        35,
        36,
        37,
        38,
        39,
        11,
        40,
        41,
        14,
        15,
        13,
        16,
        19,
        17,
        18,
        20,
        42,
        23,
        22,
        43,
        44,
        45,
        46,
        24,
        47,
        22,
        48,
        25,
        49,
        26,
        50,
        26,
        51,
        27,
        28,
        52,
        29,
        53,
        54,
        30,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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,
          55,
          56
        },
        conformers {
          {
            x {
              { 28058, 10, -4 },
              { 562, 10, -4 },
              { -21831, 10, -4 },
              { -39034, 10, -4 },
              { -51695, 10, -4 },
              { 18178, 10, -4 },
              { 23941, 10, -4 },
              { 4438, 10, -4 },
              { 10094, 10, -4 },
              { 42093, 10, -4 },
              { 5223, 10, -3 },
              { -12592, 10, -4 },
              { -16262, 10, -4 },
              { 58471, 10, -4 },
              { 55293, 10, -4 },
              { -29861, 10, -4 },
              { 67867, 10, -4 },
              { 55316, 10, -4 },
              { -676, 10, -3 },
              { 64687, 10, -4 },
              { -3452, 10, -3 },
              { 70975, 10, -4 },
              { -33603, 10, -4 },
              { -10776, 10, -4 },
              { -44399, 10, -4 },
              { -24214, 10, -4 },
              { -55884, 10, -4 },
              { -42819, 10, -4 },
              { -65248, 10, -4 },
              { -62707, 10, -4 },
              { 27898, 10, -4 },
              { 18222, 10, -4 },
              { 21622, 10, -4 },
              { 30858, 10, -4 },
              { 24253, 10, -4 },
              { 4393, 10, -4 },
              { -2776, 10, -4 },
              { 6944, 10, -4 },
              { 10396, 10, -4 },
              { 44231, 10, -4 },
              { 42174, 10, -4 },
              { 50564, 10, -4 },
              { 72869, 10, -4 },
              { 58721, 10, -4 },
              { 44589, 10, -4 },
              { 60339, 10, -4 },
              { 3773, 10, -4 },
              { 67124, 10, -4 },
              { 78296, 10, -4 },
              { -44059, 10, -4 },
              { -3474, 10, -4 },
              { -27436, 10, -4 },
              { -57745, 10, -4 },
              { -34189, 10, -4 },
              { -7424, 10, -3 },
              { -69694, 10, -4 }
            },
            y {
              { 4093, 10, -4 },
              { -641, 10, -4 },
              { 5676, 10, -4 },
              { -11002, 10, -4 },
              { 34496, 10, -4 },
              { 3055, 10, -4 },
              { -4612, 10, -4 },
              { 7321, 10, -4 },
              { -442, 10, -4 },
              { 1158, 10, -4 },
              { 2754, 10, -4 },
              { -4253, 10, -4 },
              { -17837, 10, -4 },
              { 14998, 10, -4 },
              { -8246, 10, -4 },
              { -2076, 10, -3 },
              { 16256, 10, -4 },
              { 26905, 10, -4 },
              { -28122, 10, -4 },
              { -6986, 10, -4 },
              { 1683, 10, -4 },
              { 5263, 10, -4 },
              { -3416, 10, -3 },
              { -41425, 10, -4 },
              { 12075, 10, -4 },
              { -44445, 10, -4 },
              { 1019, 10, -3 },
              { 24329, 10, -4 },
              { 20414, 10, -4 },
              { 32267, 10, -4 },
              { 13852, 10, -4 },
              { -7337, 10, -4 },
              { 9665, 10, -4 },
              { -3037, 10, -4 },
              { -15036, 10, -4 },
              { 17969, 10, -4 },
              { 5955, 10, -4 },
              { -7244, 10, -4 },
              { 9643, 10, -4 },
              { 7632, 10, -4 },
              { -9132, 10, -4 },
              { -17888, 10, -4 },
              { 25722, 10, -4 },
              { 25343, 10, -4 },
              { 29067, 10, -4 },
              { 35907, 10, -4 },
              { -26116, 10, -4 },
              { -1555, 10, -3 },
              { 6238, 10, -4 },
              { -3679, 10, -3 },
              { -49398, 10, -4 },
              { -54805, 10, -4 },
              { 882, 10, -4 },
              { 26556, 10, -4 },
              { 19154, 10, -4 },
              { 40552, 10, -4 }
            },
            z {
              { -9145, 10, -4 },
              { -3844, 10, -4 },
              { -752, 10, -4 },
              { 181, 10, -3 },
              { -3141, 10, -4 },
              { -20514, 10, -4 },
              { 2469, 10, -4 },
              { -15544, 10, -4 },
              { 7287, 10, -4 },
              { -13645, 10, -4 },
              { -2701, 10, -4 },
              { -1965, 10, -4 },
              { -1332, 10, -4 },
              { -525, 10, -4 },
              { 5255, 10, -4 },
              { 605, 10, -4 },
              { 9708, 10, -4 },
              { -897, 10, -3 },
              { -2579, 10, -4 },
              { 15487, 10, -4 },
              { 1065, 10, -4 },
              { 17714, 10, -4 },
              { 1246, 10, -4 },
              { -1901, 10, -4 },
              { 2366, 10, -4 },
              { 14, 10, -4 },
              { 10015, 10, -4 },
              { -3952, 10, -4 },
              { 11089, 10, -4 },
              { 4378, 10, -4 },
              { -5881, 10, -4 },
              { -23994, 10, -4 },
              { -28532, 10, -4 },
              { 1076, 10, -3 },
              { -862, 10, -4 },
              { -12906, 10, -4 },
              { -23694, 10, -4 },
              { 15294, 10, -4 },
              { 11597, 10, -4 },
              { -22215, 10, -4 },
              { -17477, 10, -4 },
              { 3591, 10, -4 },
              { 11574, 10, -4 },
              { -19258, 10, -4 },
              { -8924, 10, -4 },
              { -5249, 10, -4 },
              { -4231, 10, -4 },
              { 21707, 10, -4 },
              { 25677, 10, -4 },
              { 2737, 10, -4 },
              { -2894, 10, -4 },
              { 546, 10, -4 },
              { 15316, 10, -4 },
              { -10163, 10, -4 },
              { 17009, 10, -4 },
              { 4901, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "008BF64000000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1098897, 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 { 50915, 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 18261119568801551985",
                  "10190206 1 18201986747908699679",
                  "10319926 262 18270391819357203744",
                  "10411042 1 17835241530276166615",
                  "10595046 47 18118121609736587590",
                  "10675989 125 17910120109787145689",
                  "10906281 52 17560816415045800625",
                  "11135609 201 17986967254624257409",
                  "11297750 10 17628062705926728315",
                  "11443803 9 18333725802826404427",
                  "11445158 3 14490487399325166678",
                  "12107183 9 18334571296881808370",
                  "12422481 6 17531527577345014294",
                  "12616971 3 17167861993677038334",
                  "12988421 55 18270690762303712113",
                  "13540713 5 17824837864768294180",
                  "14790565 3 18266745666879636209",
                  "15021287 119 17095241436231114301",
                  "15326921 28 18263913359392368217",
                  "15684973 49 18200858682220910607",
                  "15927050 60 18340770351856071167",
                  "16110190 28 18259703402066910268",
                  "16126227 98 18342745105093659969",
                  "16991971 28 8790300228898947417",
                  "16994733 274 16414922929430429393",
                  "19304671 126 17415288217802014037",
                  "20554085 129 18059283258894005955",
                  "21033648 29 18340215094146164121",
                  "21424621 283 18129952165456633097",
                  "21756936 100 18341608214201722879",
                  "21859007 373 17897720964242326652",
                  "23522609 53 17749969859508437484",
                  "23569943 247 16661740247308700018",
                  "255183 313 18261391126999210157",
                  "312425 54 18335132108147348754",
                  "3411729 13 18191588549716261731",
                  "3663271 9 18262794190199698240",
                  "4144715 1 18340211911754362824",
                  "5028188 123 18336556019235052276",
                  "5104073 3 18113898320981122184",
                  "5364581 5 18055064630378834872",
                  "5385378 56 18195256507895459395",
                  "563151 248 17967814933591943154",
                  "6009941 240 18273493481861920394",
                  "6058803 2 17753343246400707430",
                  "6698420 124 17845110484515935731",
                  "7226269 152 18059857238186416761",
                  "9981440 41 18335713689589700947"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59248, 10, -2 },
                  { 1884, 10, -2 },
                  { 449, 10, -2 },
                  { 131, 10, -2 },
                  { 1689, 10, -2 },
                  { 365, 10, -2 },
                  { 13, 10, -2 },
                  { -1662, 10, -2 },
                  { -781, 10, -2 },
                  { -849, 10, -2 },
                  { 7, 10, -2 },
                  { 182, 10, -2 },
                  { -39, 10, -2 },
                  { -112, 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 { 1303714, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3104, 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 "2012.02.08"
            },
            value ivec {
              2,
              72,
              95,
              32,
              61,
              51,
              77,
              125,
              82,
              71,
              53,
              31,
              64,
              39,
              96,
              41,
              121,
              90,
              92,
              78,
              124,
              89,
              45,
              40,
              134,
              116,
              126,
              69,
              115,
              73,
              122,
              133,
              94,
              85,
              80,
              74,
              114,
              119,
              111,
              84,
              98,
              79,
              102,
              88,
              49,
              59,
              44,
              68,
              66,
              63,
              28,
              62,
              57,
              105,
              113,
              131,
              36,
              26,
              22,
              117,
              110,
              106,
              60,
              118,
              34,
              112,
              54,
              108,
              33,
              75,
              47,
              103,
              97,
              23,
              87,
              48,
              123,
              109,
              101,
              76,
              104,
              120,
              67,
              99,
              25,
              56,
              86,
              100,
              24,
              15,
              21,
              65,
              70,
              10,
              12,
              132,
              55,
              52,
              5,
              130,
              107,
              8,
              30,
              46,
              38,
              127,
              17,
              83,
              14,
              42,
              35,
              91,
              19,
              6,
              4,
              13,
              29,
              128,
              1,
              58,
              129,
              93,
              37,
              9,
              81,
              43,
              7,
              3,
              16,
              11,
              18,
              27,
              50,
              20
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.96",
          "10 0.65",
          "11 -0.14",
          "12 0.41",
          "14 -0.14",
          "15 -0.15",
          "16 0.31",
          "17 -0.15",
          "18 0.14",
          "19 -0.15",
          "2 -0.84",
          "20 -0.15",
          "21 0.62",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.16",
          "29 -0.15",
          "3 -0.62",
          "30 0.16",
          "31 0.45",
          "4 -0.62",
          "42 0.15",
          "43 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 0.5",
          "7 0.5",
          "8 0.37",
          "9 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 {
          "10",
          "1 1 cation",
          "1 1 donor",
          "1 5 acceptor",
          "3 2 3 12 cation",
          "3 3 4 21 cation",
          "6 1 2 6 7 8 9 rings",
          "6 11 14 15 17 20 22 rings",
          "6 13 16 19 23 24 26 rings",
          "6 3 4 12 13 16 21 rings",
          "6 5 25 27 28 29 30 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}