PC-Compounds ::= {
  {
    id {
      id cid 44143705
    },
    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,
        57,
        58,
        59,
        60
      },
      element {
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        31
      },
      aid2 {
        12,
        6,
        21,
        30,
        31,
        7,
        8,
        11,
        9,
        10,
        12,
        24,
        9,
        32,
        33,
        10,
        34,
        35,
        36,
        37,
        38,
        39,
        14,
        15,
        13,
        16,
        40,
        41,
        18,
        19,
        17,
        42,
        21,
        43,
        44,
        20,
        22,
        20,
        45,
        46,
        47,
        48,
        49,
        23,
        50,
        51,
        52,
        24,
        53,
        25,
        26,
        27,
        28,
        54,
        29,
        55,
        30,
        56,
        30,
        57,
        58,
        59,
        60
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { 10796, 10, -4 },
              { -26339, 10, -4 },
              { -96097, 10, -4 },
              { 47287, 10, -4 },
              { 2254, 10, -3 },
              { -38635, 10, -4 },
              { 34822, 10, -4 },
              { 46484, 10, -4 },
              { 23425, 10, -4 },
              { 34922, 10, -4 },
              { 59586, 10, -4 },
              { 11203, 10, -4 },
              { -1179, 10, -4 },
              { 66194, 10, -4 },
              { 6523, 10, -3 },
              { -12679, 10, -4 },
              { 77482, 10, -4 },
              { 78445, 10, -4 },
              { 60391, 10, -4 },
              { 84089, 10, -4 },
              { -25466, 10, -4 },
              { 83509, 10, -4 },
              { -36969, 10, -4 },
              { -44806, 10, -4 },
              { -57996, 10, -4 },
              { -61908, 10, -4 },
              { -66888, 10, -4 },
              { -74712, 10, -4 },
              { -79691, 10, -4 },
              { -83604, 10, -4 },
              { -99436, 10, -4 },
              { 32352, 10, -4 },
              { 36013, 10, -4 },
              { 55795, 10, -4 },
              { 44996, 10, -4 },
              { 25296, 10, -4 },
              { 14107, 10, -4 },
              { 33807, 10, -4 },
              { 36935, 10, -4 },
              { 966, 10, -4 },
              { -3934, 10, -4 },
              { 60108, 10, -4 },
              { -9992, 10, -4 },
              { -14707, 10, -4 },
              { 83723, 10, -4 },
              { 51405, 10, -4 },
              { 57849, 10, -4 },
              { 67457, 10, -4 },
              { 93645, 10, -4 },
              { 89405, 10, -4 },
              { 75755, 10, -4 },
              { 90037, 10, -4 },
              { -39213, 10, -4 },
              { -55165, 10, -4 },
              { -64163, 10, -4 },
              { -77091, 10, -4 },
              { -86583, 10, -4 },
              { -109726, 10, -4 },
              { -93116, 10, -4 },
              { -99279, 10, -4 }
            },
            y {
              { 31862, 10, -4 },
              { 9938, 10, -4 },
              { -16357, 10, -4 },
              { -185, 10, -4 },
              { 11986, 10, -4 },
              { 3741, 10, -4 },
              { -7089, 10, -4 },
              { 14478, 10, -4 },
              { -2623, 10, -4 },
              { 18556, 10, -4 },
              { -5786, 10, -4 },
              { 1954, 10, -3 },
              { 1188, 10, -3 },
              { -14637, 10, -4 },
              { -2425, 10, -4 },
              { 21424, 10, -4 },
              { -7914, 10, -4 },
              { -20128, 10, -4 },
              { -18395, 10, -4 },
              { -16767, 10, -4 },
              { 14381, 10, -4 },
              { -4344, 10, -4 },
              { 11272, 10, -4 },
              { 466, 10, -3 },
              { -772, 10, -4 },
              { -5503, 10, -4 },
              { -1277, 10, -4 },
              { -10739, 10, -4 },
              { -6513, 10, -4 },
              { -11244, 10, -4 },
              { -2102, 10, -3 },
              { -4822, 10, -4 },
              { -17955, 10, -4 },
              { 18607, 10, -4 },
              { 18736, 10, -4 },
              { -5989, 10, -4 },
              { -7266, 10, -4 },
              { 29444, 10, -4 },
              { 15483, 10, -4 },
              { 5928, 10, -4 },
              { 5103, 10, -4 },
              { 4423, 10, -4 },
              { 28313, 10, -4 },
              { 27643, 10, -4 },
              { -27043, 10, -4 },
              { -24497, 10, -4 },
              { -9458, 10, -4 },
              { -24203, 10, -4 },
              { -21102, 10, -4 },
              { 483, 10, -3 },
              { -2796, 10, -4 },
              { -12332, 10, -4 },
              { 13564, 10, -4 },
              { -5324, 10, -4 },
              { 2413, 10, -4 },
              { -14257, 10, -4 },
              { -6865, 10, -4 },
              { -24739, 10, -4 },
              { -29446, 10, -4 },
              { -12889, 10, -4 }
            },
            z {
              { -7823, 10, -4 },
              { 16017, 10, -4 },
              { -1088, 10, -4 },
              { -4291, 10, -4 },
              { -10273, 10, -4 },
              { 17892, 10, -4 },
              { -706, 10, -4 },
              { -5281, 10, -4 },
              { -986, 10, -3 },
              { -14383, 10, -4 },
              { -653, 10, -4 },
              { -7378, 10, -4 },
              { -3465, 10, -4 },
              { -9173, 10, -4 },
              { 11651, 10, -4 },
              { -617, 10, -4 },
              { 15436, 10, -4 },
              { -5388, 10, -4 },
              { -22419, 10, -4 },
              { 6917, 10, -4 },
              { 3219, 10, -4 },
              { 28603, 10, -4 },
              { -3537, 10, -4 },
              { 6078, 10, -4 },
              { 4236, 10, -4 },
              { -829, 10, -3 },
              { 14971, 10, -4 },
              { -10081, 10, -4 },
              { 13181, 10, -4 },
              { 655, 10, -4 },
              { -14153, 10, -4 },
              { 9741, 10, -4 },
              { -1544, 10, -4 },
              { -9353, 10, -4 },
              { 4721, 10, -4 },
              { -20131, 10, -4 },
              { -6592, 10, -4 },
              { -14345, 10, -4 },
              { -24718, 10, -4 },
              { 5486, 10, -4 },
              { -11628, 10, -4 },
              { 18371, 10, -4 },
              { 7496, 10, -4 },
              { -9433, 10, -4 },
              { -11902, 10, -4 },
              { -2106, 10, -3 },
              { -28215, 10, -4 },
              { -28448, 10, -4 },
              { 9745, 10, -4 },
              { 27669, 10, -4 },
              { 36183, 10, -4 },
              { 32287, 10, -4 },
              { -13854, 10, -4 },
              { -16817, 10, -4 },
              { 24829, 10, -4 },
              { -20061, 10, -4 },
              { 21574, 10, -4 },
              { -13725, 10, -4 },
              { -17156, 10, -4 },
              { -21491, 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 "02A1945900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 973698, 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 { 40598, 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 14476961177156848953",
                  "10625338 86 13398638234392961555",
                  "106641 1 17632855339303744448",
                  "10670039 82 15213293107089627597",
                  "10917259 69 18042680595520739269",
                  "11103572 95 17630900304782367863",
                  "11181472 205 12613017371946560045",
                  "11386260 185 16081377404846051885",
                  "11408170 132 13695864831377468774",
                  "11411753 3 14491625454042373293",
                  "11607047 74 18263089967776909220",
                  "12013929 112 15357967959463953083",
                  "12120059 9 17822849917596062505",
                  "12838863 1 18335416859361459002",
                  "13177829 20 16917065551459706080",
                  "13692114 37 18343584053777628254",
                  "14026016 60 15430303699720280280",
                  "14294032 229 11815597706079318180",
                  "14617042 71 10952052268935036667",
                  "14849402 71 15912748588497874648",
                  "14918687 75 18201437004473434318",
                  "14931854 50 16732704934640061169",
                  "15064981 194 8862357869658639237",
                  "15183329 4 14345792738482452093",
                  "15188451 53 18335421249292737144",
                  "15198563 99 16733254695856881757",
                  "15320295 40 18410007732769326741",
                  "15347590 135 15626510475623195159",
                  "15350500 16 18334289872795819785",
                  "15392192 104 17917993902217948116",
                  "15510800 12 18188226332856931267",
                  "15690457 1 18411418414424192075",
                  "15706992 2 12823014269871140920",
                  "16993427 108 18261664883977653664",
                  "1754908 1 17060340721184217163",
                  "1754911 235 12324239469153752975",
                  "1768 4 11384116345722640291",
                  "19304671 126 11314319347712934254",
                  "19841028 212 18261394493847309937",
                  "20028762 73 18409735028532903830",
                  "20105231 36 18200319815404294718",
                  "2026 5 18334857169298992243",
                  "20609170 17 16983803545793515374",
                  "21095123 293 12175620689539574882",
                  "21130935 74 17845379843184402878",
                  "212700 22 18412542146185693783",
                  "21307412 95 17241054292573791161",
                  "21360443 89 18187920639909871178",
                  "21585481 104 13262395553344709166",
                  "21585482 111 9439141836049037379",
                  "21895431 317 18261385624956992299",
                  "22002106 203 18201430420473432807",
                  "23524908 199 13407065977860409394",
                  "23528940 14 18262794057431025210",
                  "23576562 1 12252770169760788011",
                  "3178227 256 13973962104225766154",
                  "3383291 50 18409451384059846683",
                  "3711267 37 10519984893575775723",
                  "397830 11 16630249108723016988",
                  "3986486 107 11674883277813884602",
                  "3991529 128 13182734883840575402",
                  "406291 66 18408605842237075214",
                  "4149490 64 18268148837528199267",
                  "4403749 210 12319734761931651637",
                  "474113 269 18260263036247361919",
                  "5470011 282 16008762315827021302",
                  "5718773 13 18407762533972326325",
                  "5758199 1 10519984855273886901",
                  "59682541 35 16558749031425545115",
                  "59682541 52 12468355727219694008",
                  "6081469 158 16370723725254873935",
                  "6126387 218 18060416881822297313",
                  "6201320 221 16299211429440435290",
                  "6201320 82 11748030471429657151",
                  "6438161 24 18113897182229408049",
                  "9689198 14 8358254856297414465",
                  "9953998 17 15339115750168051629",
                  "9962374 69 18339920519033599085"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60541, 10, -2 },
                  { 3539, 10, -2 },
                  { 236, 10, -2 },
                  { 184, 10, -2 },
                  { 3042, 10, -2 },
                  { 75, 10, -2 },
                  { -7, 10, -1 },
                  { -2956, 10, -2 },
                  { -649, 10, -2 },
                  { -55, 10, -2 },
                  { 107, 10, -2 },
                  { -246, 10, -2 },
                  { -35, 10, -2 },
                  { -134, 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 { 1296758, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3364, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              47,
              110,
              117,
              21,
              18,
              112,
              50,
              35,
              138,
              7,
              25,
              65,
              91,
              66,
              140,
              45,
              63,
              121,
              62,
              52,
              55,
              136,
              64,
              82,
              102,
              95,
              41,
              76,
              145,
              89,
              3,
              49,
              34,
              10,
              54,
              48,
              127,
              106,
              77,
              122,
              144,
              69,
              15,
              5,
              83,
              120,
              87,
              60,
              139,
              13,
              14,
              38,
              129,
              71,
              72,
              22,
              88,
              53,
              2,
              101,
              68,
              99,
              152,
              56,
              100,
              42,
              70,
              59,
              32,
              79,
              105,
              44,
              9,
              26,
              84,
              73,
              123,
              97,
              126,
              130,
              11,
              4,
              92,
              104,
              6,
              135,
              58,
              16,
              90,
              96,
              78,
              27,
              151,
              118,
              143,
              61,
              108,
              132,
              39,
              111,
              36,
              124,
              67,
              75,
              109,
              94,
              125,
              51,
              134,
              24,
              103,
              93,
              141,
              8,
              33,
              147,
              149,
              114,
              137,
              148,
              37,
              85,
              28,
              115,
              29,
              74,
              133,
              146,
              86,
              128,
              40,
              131,
              81,
              116,
              57,
              113,
              119,
              107,
              80,
              142,
              98,
              31,
              19,
              43,
              20,
              46,
              30,
              17,
              23,
              150,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.57",
          "10 0.3",
          "11 0.1",
          "12 0.57",
          "13 0.06",
          "14 -0.14",
          "15 -0.15",
          "16 0.18",
          "17 -0.14",
          "18 -0.15",
          "19 0.14",
          "2 -0.02",
          "20 -0.15",
          "21 -0.04",
          "22 0.14",
          "23 -0.15",
          "24 0.23",
          "25 0.05",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.08",
          "31 0.28",
          "4 -0.84",
          "42 0.15",
          "45 0.15",
          "49 0.15",
          "5 -0.66",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.41",
          "7 0.37",
          "8 0.37",
          "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 { 82, 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 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 6 acceptor",
          "5 2 6 21 23 24 rings",
          "6 11 14 15 17 18 20 rings",
          "6 25 26 27 28 29 30 rings",
          "6 4 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}