PC-Compounds ::= {
  {
    id {
      id cid 5322089
    },
    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
      },
      element {
        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,
        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,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28
      },
      aid2 {
        11,
        13,
        9,
        36,
        10,
        37,
        13,
        15,
        12,
        38,
        14,
        39,
        26,
        49,
        27,
        50,
        10,
        11,
        29,
        12,
        30,
        14,
        31,
        13,
        32,
        33,
        34,
        35,
        16,
        17,
        18,
        40,
        19,
        41,
        20,
        42,
        20,
        43,
        21,
        22,
        44,
        23,
        45,
        24,
        25,
        27,
        46,
        26,
        47,
        28,
        28,
        48
      },
      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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 2,
        top 10,
        bottom 11,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 3,
        top 9,
        bottom 12,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 9,
        bottom 14,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 5,
        top 13,
        bottom 10,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 4,
        bottom 12,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 21,
        ltop 20,
        lbottom 44,
        right 22,
        rtop 45,
        rbottom 23,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -35202, 10, -4 },
              { -65139, 10, -4 },
              { -74325, 10, -4 },
              { -28824, 10, -4 },
              { -52779, 10, -4 },
              { -25313, 10, -4 },
              { 73009, 10, -4 },
              { 77381, 10, -4 },
              { -57742, 10, -4 },
              { -60867, 10, -4 },
              { -42794, 10, -4 },
              { -51414, 10, -4 },
              { -36839, 10, -4 },
              { -39248, 10, -4 },
              { -15358, 10, -4 },
              { -8207, 10, -4 },
              { -8917, 10, -4 },
              { 5525, 10, -4 },
              { 4813, 10, -4 },
              { 12035, 10, -4 },
              { 26351, 10, -4 },
              { 33687, 10, -4 },
              { 48156, 10, -4 },
              { 55922, 10, -4 },
              { 53709, 10, -4 },
              { 67404, 10, -4 },
              { 69618, 10, -4 },
              { 75359, 10, -4 },
              { -60994, 10, -4 },
              { -60441, 10, -4 },
              { -39661, 10, -4 },
              { -54138, 10, -4 },
              { -33771, 10, -4 },
              { -41593, 10, -4 },
              { -44481, 10, -4 },
              { -62268, 10, -4 },
              { -80053, 10, -4 },
              { -50419, 10, -4 },
              { -2077, 10, -3 },
              { -13066, 10, -4 },
              { -14506, 10, -4 },
              { 10756, 10, -4 },
              { 9704, 10, -4 },
              { 30997, 10, -4 },
              { 28975, 10, -4 },
              { 51871, 10, -4 },
              { 47532, 10, -4 },
              { 86027, 10, -4 },
              { 66065, 10, -4 },
              { 86581, 10, -4 }
            },
            y {
              { 399, 10, -3 },
              { 23928, 10, -4 },
              { -3285, 10, -4 },
              { -17598, 10, -4 },
              { -20221, 10, -4 },
              { 28788, 10, -4 },
              { 25764, 10, -4 },
              { -134, 10, -2 },
              { 12401, 10, -4 },
              { 882, 10, -4 },
              { 15685, 10, -4 },
              { -10915, 10, -4 },
              { -6336, 10, -4 },
              { 26355, 10, -4 },
              { -1544, 10, -3 },
              { -10906, 10, -4 },
              { -17793, 10, -4 },
              { -8702, 10, -4 },
              { -15588, 10, -4 },
              { -11043, 10, -4 },
              { -874, 10, -3 },
              { -961, 10, -4 },
              { 1525, 10, -4 },
              { -7241, 10, -4 },
              { 12584, 10, -4 },
              { 14942, 10, -4 },
              { -4884, 10, -4 },
              { 6208, 10, -4 },
              { 9721, 10, -4 },
              { 4208, 10, -4 },
              { 19341, 10, -4 },
              { -16247, 10, -4 },
              { -2684, 10, -4 },
              { 23038, 10, -4 },
              { 3576, 10, -3 },
              { 26426, 10, -4 },
              { 445, 10, -3 },
              { -15667, 10, -4 },
              { 2035, 10, -3 },
              { -9249, 10, -4 },
              { -21321, 10, -4 },
              { -5417, 10, -4 },
              { -17454, 10, -4 },
              { -13595, 10, -4 },
              { 435, 10, -3 },
              { -16101, 10, -4 },
              { 19421, 10, -4 },
              { 8106, 10, -4 },
              { 30701, 10, -4 },
              { -1025, 10, -3 }
            },
            z {
              { 5849, 10, -4 },
              { -105, 10, -3 },
              { -4307, 10, -4 },
              { -287, 10, -4 },
              { -15122, 10, -4 },
              { 12399, 10, -4 },
              { -14088, 10, -4 },
              { 1285, 10, -3 },
              { 2889, 10, -4 },
              { -6664, 10, -4 },
              { 2731, 10, -4 },
              { -4387, 10, -4 },
              { -3844, 10, -4 },
              { 1304, 10, -3 },
              { 771, 10, -4 },
              { -10269, 10, -4 },
              { 12877, 10, -4 },
              { -9193, 10, -4 },
              { 13954, 10, -4 },
              { 2919, 10, -4 },
              { 4047, 10, -4 },
              { -4261, 10, -4 },
              { -2999, 10, -4 },
              { 4399, 10, -4 },
              { -9227, 10, -4 },
              { -8023, 10, -4 },
              { 5604, 10, -4 },
              { -607, 10, -4 },
              { 13017, 10, -4 },
              { -17108, 10, -4 },
              { -7144, 10, -4 },
              { 4798, 10, -4 },
              { -13733, 10, -4 },
              { 2321, 10, -3 },
              { 11102, 10, -4 },
              { -9998, 10, -4 },
              { -57, 10, -2 },
              { -23384, 10, -4 },
              { 14058, 10, -4 },
              { -1984, 10, -3 },
              { 21498, 10, -4 },
              { -18124, 10, -4 },
              { 23484, 10, -4 },
              { 12584, 10, -4 },
              { -12489, 10, -4 },
              { 9194, 10, -4 },
              { -15003, 10, -4 },
              { 292, 10, -4 },
              { -18779, 10, -4 },
              { 12619, 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 "0051356900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 916067, 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 { 76186, 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 14634870877318186238",
                  "10076449 9 17060337453600321615",
                  "10087517 78 18411982442620399469",
                  "10454371 7 18201446882202265812",
                  "10595046 47 18341611499319409015",
                  "10670039 82 18343015571446731161",
                  "10730089 173 18272087184688006569",
                  "11045977 3 13118290290642739247",
                  "11315181 36 18114462344750480055",
                  "11477941 20 17846487162983894021",
                  "11991303 11 16415473908798294396",
                  "12236239 1 18334292080446251382",
                  "12596602 18 17749393684416430794",
                  "13167372 99 18408604756422628584",
                  "13914758 101 18342458111036617810",
                  "14251764 18 18334293184637650102",
                  "14347424 109 18114176446452930448",
                  "14394314 77 18334581196771857061",
                  "14849402 71 18115312300870866316",
                  "14856354 85 18130222778656536671",
                  "15183329 4 18202288009087585744",
                  "15276724 80 18040431101760892716",
                  "15348495 7 13407086937058006252",
                  "15419008 47 16917062265667430792",
                  "15604295 49 18059006324563670136",
                  "1577012 14 18335423478380367572",
                  "15876981 60 18340487893415155055",
                  "15961568 22 18342461409149631557",
                  "16989713 51 17416959724600090735",
                  "17780758 139 10881399842372992071",
                  "17913733 40 16153426125629173898",
                  "18336668 15 18334297570116335789",
                  "19611394 137 18116727386048605443",
                  "20281389 69 17749385971182622518",
                  "21130935 74 17822291327683910258",
                  "21150785 3 12679456496010901082",
                  "21424621 283 18333452045109709738",
                  "21859007 373 17632002084279568112",
                  "22122407 14 18263938790257348032",
                  "22224240 67 16732982037545941995",
                  "23081809 10 18336261336469417606",
                  "23198884 109 18412263951819698326",
                  "23569943 247 16951949697278195786",
                  "2838139 119 18412260644663043525",
                  "3009799 131 16271923813996668026",
                  "397830 11 13118579497024618222",
                  "4073 2 17822577213423254658",
                  "4197921 191 18409169905204516416",
                  "4339292 15 17059196198964312071",
                  "44555599 121 18334580166000129364",
                  "445580 204 18410857654882908401",
                  "445580 37 18272376377504819716",
                  "44880568 143 16056884611201835024",
                  "5104073 3 17313384595676223434",
                  "54039377 194 10951755414012722325",
                  "5758199 1 17894068506699676602",
                  "59755656 520 17894624881179928971",
                  "6299153 45 18262799545823508394",
                  "6328613 192 18334297604238359172",
                  "9831232 110 8645955277389677648"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52927, 10, -2 },
                  { 236, 10, -1 },
                  { 256, 10, -2 },
                  { 123, 10, -2 },
                  { 2033, 10, -2 },
                  { 161, 10, -2 },
                  { 9, 10, -2 },
                  { 952, 10, -2 },
                  { -295, 10, -2 },
                  { -191, 10, -2 },
                  { 4, 10, -1 },
                  { 14, 10, -2 },
                  { 0, 10, 0 },
                  { -335, 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 { 1133488, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2906, 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 {
              1,
              85,
              44,
              39,
              14,
              22,
              38,
              93,
              41,
              60,
              49,
              6,
              30,
              64,
              67,
              55,
              28,
              82,
              24,
              71,
              29,
              58,
              61,
              68,
              2,
              8,
              84,
              12,
              32,
              5,
              15,
              19,
              45,
              90,
              10,
              80,
              73,
              56,
              53,
              88,
              40,
              9,
              59,
              35,
              78,
              42,
              62,
              86,
              65,
              17,
              3,
              89,
              50,
              27,
              18,
              34,
              63,
              51,
              79,
              77,
              54,
              7,
              47,
              75,
              26,
              69,
              36,
              4,
              48,
              46,
              23,
              20,
              92,
              57,
              70,
              43,
              66,
              83,
              21,
              74,
              25,
              52,
              37,
              76,
              87,
              91,
              16,
              72,
              11,
              13,
              33,
              31,
              81
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.56",
          "10 0.28",
          "11 0.28",
          "12 0.28",
          "13 0.56",
          "14 0.28",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.68",
          "20 0.03",
          "21 -0.18",
          "22 -0.18",
          "23 0.03",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 0.08",
          "28 -0.15",
          "3 -0.68",
          "36 0.4",
          "37 0.4",
          "38 0.4",
          "39 0.4",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.45",
          "5 -0.68",
          "50 0.45",
          "6 -0.68",
          "7 -0.53",
          "8 -0.53",
          "9 0.28"
        }
      },
      {
        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 { 62, 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 {
          "15",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "6 1 9 10 11 12 13 rings",
          "6 15 16 17 18 19 20 rings",
          "6 23 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}