PC-Compounds ::= {
  {
    id {
      id cid 24835331
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        30,
        30,
        31,
        32,
        32
      },
      aid2 {
        16,
        17,
        17,
        19,
        13,
        41,
        14,
        42,
        15,
        43,
        18,
        45,
        21,
        23,
        20,
        47,
        25,
        52,
        28,
        53,
        31,
        54,
        33,
        55,
        14,
        15,
        34,
        16,
        35,
        17,
        36,
        18,
        37,
        38,
        39,
        40,
        20,
        21,
        22,
        44,
        24,
        23,
        25,
        26,
        29,
        30,
        27,
        28,
        46,
        28,
        48,
        31,
        49,
        32,
        50,
        33,
        33,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 3,
        top 14,
        bottom 15,
        below 34,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 4,
        top 16,
        bottom 13,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 5,
        top 17,
        bottom 13,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 1,
        top 14,
        bottom 18,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 1,
        top 2,
        bottom 15,
        below 38,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 8,
        top 19,
        bottom 22,
        below 44,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 19006, 10, -4 },
              { 3435, 10, -4 },
              { 39506, 10, -4 },
              { 4603, 10, -3 },
              { 12127, 10, -4 },
              { 24601, 10, -4 },
              { -19871, 10, -4 },
              { -16846, 10, -4 },
              { -4542, 10, -3 },
              { -65951, 10, -4 },
              { 23096, 10, -4 },
              { 35008, 10, -4 },
              { 30131, 10, -4 },
              { 37444, 10, -4 },
              { 20327, 10, -4 },
              { 27268, 10, -4 },
              { 11283, 10, -4 },
              { 33957, 10, -4 },
              { -7842, 10, -4 },
              { -19804, 10, -4 },
              { -8458, 10, -4 },
              { -32072, 10, -4 },
              { -31439, 10, -4 },
              { 2908, 10, -4 },
              { -44317, 10, -4 },
              { -42775, 10, -4 },
              { -55659, 10, -4 },
              { -54883, 10, -4 },
              { 771, 10, -3 },
              { 8885, 10, -4 },
              { 18488, 10, -4 },
              { 19662, 10, -4 },
              { 24465, 10, -4 },
              { 24717, 10, -4 },
              { 43793, 10, -4 },
              { 25711, 10, -4 },
              { 20781, 10, -4 },
              { 5025, 10, -4 },
              { 42477, 10, -4 },
              { 37264, 10, -4 },
              { 45663, 10, -4 },
              { 51814, 10, -4 },
              { 7186, 10, -4 },
              { -21866, 10, -4 },
              { 29048, 10, -4 },
              { -42111, 10, -4 },
              { -19904, 10, -4 },
              { -65154, 10, -4 },
              { 3071, 10, -4 },
              { 525, 10, -3 },
              { 24219, 10, -4 },
              { -54587, 10, -4 },
              { -63604, 10, -4 },
              { 17796, 10, -4 },
              { 3784, 10, -3 }
            },
            y {
              { -6032, 10, -4 },
              { -11581, 10, -4 },
              { -4141, 10, -3 },
              { -14522, 10, -4 },
              { -38597, 10, -4 },
              { 8845, 10, -4 },
              { 14441, 10, -4 },
              { -24124, 10, -4 },
              { -26555, 10, -4 },
              { 14055, 10, -4 },
              { 39759, 10, -4 },
              { 43333, 10, -4 },
              { -32455, 10, -4 },
              { -20668, 10, -4 },
              { -27656, 10, -4 },
              { -10325, 10, -4 },
              { -16606, 10, -4 },
              { 2081, 10, -4 },
              { -5043, 10, -4 },
              { -13978, 10, -4 },
              { 8129, 10, -4 },
              { -6573, 10, -4 },
              { 7125, 10, -4 },
              { 1734, 10, -3 },
              { -13231, 10, -4 },
              { 14061, 10, -4 },
              { -6311, 10, -4 },
              { 7321, 10, -4 },
              { 24288, 10, -4 },
              { 19138, 10, -4 },
              { 33035, 10, -4 },
              { 27884, 10, -4 },
              { 34831, 10, -4 },
              { -38124, 10, -4 },
              { -24262, 10, -4 },
              { -24226, 10, -4 },
              { -14815, 10, -4 },
              { -20819, 10, -4 },
              { -645, 10, -4 },
              { 8966, 10, -4 },
              { -44224, 10, -4 },
              { -8296, 10, -4 },
              { -41746, 10, -4 },
              { -18828, 10, -4 },
              { 16742, 10, -4 },
              { 24701, 10, -4 },
              { -21269, 10, -4 },
              { -1148, 10, -3 },
              { 22896, 10, -4 },
              { 13859, 10, -4 },
              { 29197, 10, -4 },
              { -2939, 10, -3 },
              { 23379, 10, -4 },
              { 37231, 10, -4 },
              { 43292, 10, -4 }
            },
            z {
              { 3716, 10, -4 },
              { -12765, 10, -4 },
              { -2672, 10, -4 },
              { 43, 10, -4 },
              { -11562, 10, -4 },
              { 28619, 10, -4 },
              { -64, 10, -3 },
              { 2933, 10, -4 },
              { -3288, 10, -4 },
              { 10652, 10, -4 },
              { 13811, 10, -4 },
              { -11046, 10, -4 },
              { 3239, 10, -4 },
              { 9673, 10, -4 },
              { -7458, 10, -4 },
              { 14609, 10, -4 },
              { -1954, 10, -4 },
              { 20413, 10, -4 },
              { -8235, 10, -4 },
              { -6646, 10, -4 },
              { -5391, 10, -4 },
              { -2077, 10, -4 },
              { 695, 10, -4 },
              { -6831, 10, -4 },
              { -586, 10, -4 },
              { 4985, 10, -4 },
              { 3683, 10, -4 },
              { 6479, 10, -4 },
              { 427, 10, -3 },
              { -19306, 10, -4 },
              { 2896, 10, -4 },
              { -2068, 10, -3 },
              { -9579, 10, -4 },
              { 10915, 10, -4 },
              { 17852, 10, -4 },
              { -16371, 10, -4 },
              { 22249, 10, -4 },
              { 5968, 10, -4 },
              { 2672, 10, -3 },
              { 12574, 10, -4 },
              { 4309, 10, -4 },
              { 476, 10, -3 },
              { -3801, 10, -4 },
              { -16263, 10, -4 },
              { 32139, 10, -4 },
              { 7118, 10, -4 },
              { 11711, 10, -4 },
              { 485, 10, -3 },
              { 14012, 10, -4 },
              { -2809, 10, -3 },
              { -30459, 10, -4 },
              { -1698, 10, -4 },
              { 12118, 10, -4 },
              { 21564, 10, -4 },
              { -2035, 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 "017AF50300000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1021103, 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 { 106687, 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 {
                  "10554248 39 18334848430121616293",
                  "10674148 151 18194689392294415644",
                  "1100329 8 18410299069286322187",
                  "11007060 377 17618803778254328420",
                  "11513181 2 17986110936270488054",
                  "11578080 2 12894530792851421955",
                  "11582403 64 15765530737242890016",
                  "11963148 33 17686619448153819411",
                  "12156800 1 16125875590264156344",
                  "12160290 23 17256774838701531972",
                  "12422481 6 17973971146905166912",
                  "12788726 201 17682968682558746146",
                  "13140716 1 18266174118074387317",
                  "13383668 362 18411979196094655203",
                  "133893 2 17894635902007423125",
                  "13540713 5 18271811250815434303",
                  "140371 6 18198070175161969605",
                  "144659 178 18055360145461523177",
                  "14739800 52 18059011804298121081",
                  "14790565 3 18050009092830419380",
                  "14955137 171 18341618092331007132",
                  "15475509 35 16732991907929148673",
                  "15664445 248 18269573679838192950",
                  "15775530 1 17969197019777077997",
                  "15927050 60 18051701233152175030",
                  "17492 89 18337396036891317803",
                  "17980427 23 17988071198140850127",
                  "1813 80 18041560226275134982",
                  "20600515 1 17909275680293398253",
                  "20642791 178 18410016575785067036",
                  "20739085 24 18341609274700208658",
                  "21033648 29 17913749645178903649",
                  "21421861 104 18334864917593885489",
                  "21796203 349 17760131420663949891",
                  "21859007 373 17750781161861889493",
                  "23366157 5 18187372059935626029",
                  "23559900 14 18342177748176731911",
                  "25147074 1 18343022233679245215",
                  "3117164 225 18340768148758485073",
                  "3380486 145 17907539646259679764",
                  "3411729 13 18261679288760257549",
                  "3493558 16 17487620706677829275",
                  "350125 39 18335990787863316189",
                  "4409770 3 17322102330550347965",
                  "469060 322 17832439600589832378",
                  "5104073 3 18337410305109461017",
                  "6287921 2 18341038722691551218",
                  "67856867 119 18412263965379391903",
                  "9841814 1 17821444642787869265",
                  "9896288 288 17761779863455737208",
                  "9981440 41 18048323541857843315"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60869, 10, -2 },
                  { 1019, 10, -2 },
                  { 536, 10, -2 },
                  { 163, 10, -2 },
                  { 1568, 10, -2 },
                  { 112, 10, -2 },
                  { -46, 10, -2 },
                  { -215, 10, -2 },
                  { -355, 10, -2 },
                  { -758, 10, -2 },
                  { 138, 10, -2 },
                  { -165, 10, -2 },
                  { 84, 10, -2 },
                  { -106, 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 { 1335334, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 325, 10, 0 }
              }
            }
          }
        },
        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,
              105,
              82,
              45,
              83,
              56,
              73,
              64,
              92,
              74,
              103,
              80,
              58,
              38,
              20,
              37,
              106,
              67,
              99,
              94,
              110,
              42,
              75,
              39,
              51,
              34,
              24,
              15,
              108,
              22,
              104,
              59,
              111,
              5,
              43,
              96,
              90,
              79,
              18,
              61,
              7,
              76,
              97,
              66,
              81,
              46,
              78,
              25,
              109,
              40,
              26,
              44,
              41,
              9,
              23,
              52,
              32,
              60,
              71,
              88,
              50,
              36,
              4,
              57,
              10,
              30,
              21,
              3,
              47,
              77,
              87,
              86,
              16,
              63,
              93,
              95,
              8,
              33,
              72,
              100,
              11,
              91,
              19,
              35,
              31,
              102,
              65,
              85,
              53,
              70,
              101,
              68,
              89,
              12,
              54,
              6,
              49,
              27,
              107,
              17,
              1,
              98,
              84,
              28,
              55,
              69,
              13,
              48,
              29,
              14,
              62
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.56",
          "10 -0.53",
          "11 -0.53",
          "12 -0.53",
          "13 0.28",
          "14 0.28",
          "15 0.28",
          "16 0.28",
          "17 0.56",
          "18 0.28",
          "19 -0.06",
          "2 -0.36",
          "20 0.56",
          "21 0.05",
          "22 -0.14",
          "23 0.08",
          "24 0.03",
          "25 0.08",
          "26 -0.15",
          "27 -0.15",
          "28 0.08",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "31 0.08",
          "32 -0.15",
          "33 0.08",
          "4 -0.68",
          "41 0.4",
          "42 0.4",
          "43 0.4",
          "45 0.4",
          "46 0.15",
          "47 0.4",
          "48 0.15",
          "49 0.15",
          "5 -0.68",
          "50 0.15",
          "51 0.15",
          "52 0.45",
          "53 0.45",
          "54 0.45",
          "55 0.45",
          "6 -0.68",
          "7 -0.16",
          "8 -0.68",
          "9 -0.53"
        }
      },
      {
        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 { 56, 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 {
          "21",
          "1 1 acceptor",
          "1 10 donor",
          "1 11 donor",
          "1 12 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 donor",
          "6 1 13 14 15 16 17 rings",
          "6 22 23 25 26 27 28 rings",
          "6 24 29 30 31 32 33 rings",
          "6 7 19 20 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 6,
      atom-chiral-def 4,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 90
    }
  }
}