PC-Compounds ::= {
  {
    id {
      id cid 228864
    },
    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,
        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,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        22,
        22
      },
      aid2 {
        18,
        21,
        4,
        7,
        8,
        14,
        5,
        9,
        23,
        6,
        13,
        24,
        10,
        11,
        25,
        12,
        18,
        26,
        10,
        27,
        28,
        12,
        29,
        30,
        31,
        32,
        16,
        17,
        33,
        34,
        35,
        15,
        36,
        37,
        38,
        39,
        40,
        16,
        41,
        42,
        20,
        19,
        43,
        44,
        22,
        21,
        45,
        46,
        21,
        47,
        48,
        49,
        50
      },
      order {
        double,
        double,
        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,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 7,
        bottom 8,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 9,
        bottom 5,
        below 23,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 13,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 11,
        bottom 10,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 18,
        bottom 12,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 6,
        top 17,
        bottom 16,
        below 33,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -53503, 10, -4 },
              { 57712, 10, -4 },
              { -21203, 10, -4 },
              { -12223, 10, -4 },
              { 111, 10, -3 },
              { 8805, 10, -4 },
              { -33578, 10, -4 },
              { -13843, 10, -4 },
              { -21533, 10, -4 },
              { 83, 10, -4 },
              { 22242, 10, -4 },
              { -35113, 10, -4 },
              { 9608, 10, -4 },
              { -24908, 10, -4 },
              { 23338, 10, -4 },
              { 30087, 10, -4 },
              { 30703, 10, -4 },
              { -46025, 10, -4 },
              { 38298, 10, -4 },
              { 41564, 10, -4 },
              { 46905, 10, -4 },
              { -48526, 10, -4 },
              { -9798, 10, -4 },
              { -759, 10, -4 },
              { 11054, 10, -4 },
              { -31543, 10, -4 },
              { -12638, 10, -4 },
              { -19645, 10, -4 },
              { -18205, 10, -4 },
              { -22246, 10, -4 },
              { -932, 10, -4 },
              { 5069, 10, -4 },
              { 19932, 10, -4 },
              { -43031, 10, -4 },
              { -37555, 10, -4 },
              { 4406, 10, -4 },
              { 10923, 10, -4 },
              { -30627, 10, -4 },
              { -30983, 10, -4 },
              { -16135, 10, -4 },
              { 22224, 10, -4 },
              { 29296, 10, -4 },
              { 24697, 10, -4 },
              { 38033, 10, -4 },
              { 3151, 10, -3 },
              { 44801, 10, -4 },
              { 46854, 10, -4 },
              { -48624, 10, -4 },
              { -40897, 10, -4 },
              { -58299, 10, -4 }
            },
            y {
              { -1358, 10, -4 },
              { -6703, 10, -4 },
              { -2368, 10, -4 },
              { 9072, 10, -4 },
              { 9958, 10, -4 },
              { -3564, 10, -4 },
              { -83, 10, -4 },
              { -15622, 10, -4 },
              { 21142, 10, -4 },
              { -1574, 10, -3 },
              { -2872, 10, -4 },
              { 15265, 10, -4 },
              { 21931, 10, -4 },
              { -1142, 10, -4 },
              { 22195, 10, -4 },
              { 8871, 10, -4 },
              { -15696, 10, -4 },
              { -6901, 10, -4 },
              { -17764, 10, -4 },
              { 7705, 10, -4 },
              { -5706, 10, -4 },
              { -2062, 10, -3 },
              { 7062, 10, -4 },
              { 11448, 10, -4 },
              { -4612, 10, -4 },
              { -3513, 10, -4 },
              { -17347, 10, -4 },
              { -24068, 10, -4 },
              { 28897, 10, -4 },
              { 257, 10, -2 },
              { -16273, 10, -4 },
              { -24993, 10, -4 },
              { -73, 10, -3 },
              { 19225, 10, -4 },
              { 18374, 10, -4 },
              { 31328, 10, -4 },
              { 21494, 10, -4 },
              { 793, 10, -3 },
              { -9684, 10, -4 },
              { -99, 10, -3 },
              { 24251, 10, -4 },
              { 30381, 10, -4 },
              { -2453, 10, -3 },
              { -14877, 10, -4 },
              { -19408, 10, -4 },
              { -26526, 10, -4 },
              { 16319, 10, -4 },
              { -2027, 10, -3 },
              { -27587, 10, -4 },
              { -24159, 10, -4 }
            },
            z {
              { 513, 10, -3 },
              { -12227, 10, -4 },
              { 136, 10, -3 },
              { -3845, 10, -4 },
              { 3589, 10, -4 },
              { 1665, 10, -4 },
              { -7602, 10, -4 },
              { -1057, 10, -4 },
              { -3883, 10, -4 },
              { 551, 10, -3 },
              { 9407, 10, -4 },
              { -8127, 10, -4 },
              { -1099, 10, -4 },
              { 16374, 10, -4 },
              { 5684, 10, -4 },
              { 3818, 10, -4 },
              { 9492, 10, -4 },
              { -2833, 10, -4 },
              { -3496, 10, -4 },
              { -3032, 10, -4 },
              { -6453, 10, -4 },
              { -8375, 10, -4 },
              { -14417, 10, -4 },
              { 14297, 10, -4 },
              { -906, 10, -3 },
              { -17841, 10, -4 },
              { -11831, 10, -4 },
              { 2817, 10, -4 },
              { -10855, 10, -4 },
              { 6054, 10, -4 },
              { 1641, 10, -3 },
              { 2409, 10, -4 },
              { 19943, 10, -4 },
              { -1684, 10, -4 },
              { -18355, 10, -4 },
              { 1096, 10, -4 },
              { -11992, 10, -4 },
              { 18563, 10, -4 },
              { 19583, 10, -4 },
              { 22893, 10, -4 },
              { 16399, 10, -4 },
              { 1482, 10, -4 },
              { 11836, 10, -4 },
              { 1765, 10, -3 },
              { -11926, 10, -4 },
              { -253, 10, -3 },
              { -6951, 10, -4 },
              { -19298, 10, -4 },
              { -4879, 10, -4 },
              { -4965, 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 "00037E0000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 60536, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30563, 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 {
                  "10366900 7 17967252009265647345",
                  "10498660 4 17677041356975289092",
                  "10967382 1 18336258050086005153",
                  "11089746 13 12468636153174610934",
                  "11615757 297 18272652354759848401",
                  "12011746 2 18260830397179675607",
                  "12236239 1 17775570862025549505",
                  "12403259 226 18411408514714894605",
                  "12403259 415 18334287665499569437",
                  "12553582 1 18339912758259725414",
                  "12916754 54 18272650186139006233",
                  "13140716 1 17903347448751578696",
                  "13167823 11 18201716310159350895",
                  "13224815 77 18040997327861405752",
                  "13288520 33 18272655631730152853",
                  "13533116 47 17916866953500542569",
                  "13862211 1 18408877447337047034",
                  "13944108 23 16097665188218244573",
                  "15196674 1 18408599236514219784",
                  "15536298 74 18341043111831525720",
                  "15848702 151 17988932136624246279",
                  "16752209 62 18337947888084113896",
                  "16945 1 18263358243231850648",
                  "17349148 13 17561084726184807367",
                  "1813 80 17702962361217833516",
                  "18186145 218 18343013393745116737",
                  "19591789 44 18409442570707365851",
                  "19784866 240 17917720101377136884",
                  "19862831 5 18410011009834589880",
                  "200 152 17918274263816960025",
                  "20028762 73 18059285565223710351",
                  "20645477 70 18341328976744847788",
                  "20871999 31 18261396620093270716",
                  "21267235 1 18410580586532184746",
                  "221357 26 18410853252552089981",
                  "221490 88 18337110171576198699",
                  "2215653 11 18411692176119642037",
                  "22182313 1 18190718951487130444",
                  "22393880 68 18335692819499590589",
                  "23522609 53 18194996043308865173",
                  "23559900 14 18340197591679653352",
                  "2871803 45 18261386775727599952",
                  "296302 2 12251903693872303400",
                  "3004659 81 18115027386643306602",
                  "3323516 105 18409162212443062752",
                  "335352 9 18266170643957769053",
                  "350125 39 18336548223031152405",
                  "4280585 95 17404022527185330798",
                  "465052 167 18202286943482340839",
                  "474 4 16515980258567502332",
                  "4990 188 18342176644274905614",
                  "5104073 3 18337382764819401113",
                  "59755656 215 18335979792683293191",
                  "7364860 26 18270958067998859104",
                  "9709674 26 18335979886676590883"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44101, 10, -2 },
                  { 1068, 10, -2 },
                  { 228, 10, -2 },
                  { 106, 10, -2 },
                  { 38, 10, -2 },
                  { 46, 10, -2 },
                  { 15, 10, -2 },
                  { -364, 10, -2 },
                  { -289, 10, -2 },
                  { 0, 10, 0 },
                  { -15, 10, -2 },
                  { 2, 10, -2 },
                  { -13, 10, -2 },
                  { 19, 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 { 945268, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2424, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              4,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.57",
          "11 0.14",
          "15 0.14",
          "16 -0.28",
          "18 0.45",
          "19 0.06",
          "2 -0.57",
          "20 -0.14",
          "21 0.49",
          "22 0.06",
          "47 0.15",
          "7 0.06"
        }
      },
      {
        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 { 28, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "5 3 4 7 9 12 rings",
          "6 11 16 17 19 20 21 rings",
          "6 3 4 5 6 8 10 rings",
          "6 5 6 11 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 24
    }
  }
}