PC-Compounds ::= {
  {
    id {
      id cid 91572
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23
      },
      aid2 {
        6,
        9,
        8,
        12,
        14,
        15,
        24,
        42,
        6,
        7,
        8,
        25,
        10,
        26,
        9,
        13,
        27,
        28,
        11,
        12,
        17,
        14,
        18,
        20,
        16,
        29,
        16,
        19,
        21,
        22,
        30,
        23,
        31,
        19,
        32,
        33,
        24,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        24,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 8,
        bottom 7,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 10,
        bottom 5,
        below 26,
        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
        },
        conformers {
          {
            x {
              { -2517, 10, -4 },
              { -25835, 10, -4 },
              { 38394, 10, -4 },
              { -50661, 10, -4 },
              { -11101, 10, -4 },
              { -14738, 10, -4 },
              { 1888, 10, -4 },
              { -21965, 10, -4 },
              { 6324, 10, -4 },
              { -24597, 10, -4 },
              { 18492, 10, -4 },
              { -2946, 10, -3 },
              { 9564, 10, -4 },
              { 26246, 10, -4 },
              { 4366, 10, -3 },
              { 21803, 10, -4 },
              { -28861, 10, -4 },
              { 23222, 10, -4 },
              { 35038, 10, -4 },
              { -38078, 10, -4 },
              { 57187, 10, -4 },
              { 45815, 10, -4 },
              { -37628, 10, -4 },
              { -4219, 10, -3 },
              { -9022, 10, -4 },
              { -19113, 10, -4 },
              { -18565, 10, -4 },
              { -30881, 10, -4 },
              { 6285, 10, -4 },
              { 27953, 10, -4 },
              { -25285, 10, -4 },
              { 17258, 10, -4 },
              { 38683, 10, -4 },
              { -4166, 10, -3 },
              { 5591, 10, -3 },
              { 63718, 10, -4 },
              { 62381, 10, -4 },
              { 5215, 10, -3 },
              { 3629, 10, -3 },
              { 50498, 10, -4 },
              { -40762, 10, -4 },
              { -5245, 10, -3 }
            },
            y {
              { 853, 10, -4 },
              { 15535, 10, -4 },
              { 1278, 10, -4 },
              { -24717, 10, -4 },
              { 21395, 10, -4 },
              { 837, 10, -3 },
              { 17296, 10, -4 },
              { 25806, 10, -4 },
              { 566, 10, -3 },
              { -179, 10, -4 },
              { -203, 10, -4 },
              { 379, 10, -3 },
              { 23548, 10, -4 },
              { 6014, 10, -4 },
              { -10774, 10, -4 },
              { 17795, 10, -4 },
              { -12417, 10, -4 },
              { -12345, 10, -4 },
              { -17252, 10, -4 },
              { -451, 10, -3 },
              { -6981, 10, -4 },
              { -20672, 10, -4 },
              { -2061, 10, -3 },
              { -16679, 10, -4 },
              { 29344, 10, -4 },
              { 10764, 10, -4 },
              { 34337, 10, -4 },
              { 29134, 10, -4 },
              { 32729, 10, -4 },
              { 22571, 10, -4 },
              { -15676, 10, -4 },
              { -17221, 10, -4 },
              { -2635, 10, -3 },
              { -1452, 10, -4 },
              { 441, 10, -4 },
              { -2352, 10, -4 },
              { -15669, 10, -4 },
              { -16278, 10, -4 },
              { -23179, 10, -4 },
              { -29975, 10, -4 },
              { -30068, 10, -4 },
              { -32719, 10, -4 }
            },
            z {
              { -17318, 10, -4 },
              { 11055, 10, -4 },
              { 9191, 10, -4 },
              { 13802, 10, -4 },
              { -7797, 10, -4 },
              { -15107, 10, -4 },
              { -1786, 10, -4 },
              { 188, 10, -3 },
              { -7945, 10, -4 },
              { -7505, 10, -4 },
              { -476, 10, -3 },
              { 5007, 10, -4 },
              { 7868, 10, -4 },
              { 5065, 10, -4 },
              { 3235, 10, -4 },
              { 11338, 10, -4 },
              { -12868, 10, -4 },
              { -1114, 10, -3 },
              { -7342, 10, -4 },
              { 12221, 10, -4 },
              { -2905, 10, -4 },
              { 14746, 10, -4 },
              { -5748, 10, -4 },
              { 6814, 10, -4 },
              { -15073, 10, -4 },
              { -24885, 10, -4 },
              { 7854, 10, -4 },
              { -3594, 10, -4 },
              { 12618, 10, -4 },
              { 1893, 10, -3 },
              { -22604, 10, -4 },
              { -18753, 10, -4 },
              { -12052, 10, -4 },
              { 22022, 10, -4 },
              { -10878, 10, -4 },
              { 4587, 10, -4 },
              { -7096, 10, -4 },
              { 22542, 10, -4 },
              { 19572, 10, -4 },
              { 11346, 10, -4 },
              { -10087, 10, -4 },
              { 8569, 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 "000165B400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 819689, 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 { 51171, 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 {
                  "10498660 4 9943539483475223227",
                  "10928967 22 18410852157700173302",
                  "11370993 144 17202212815112858206",
                  "11552529 35 17632570548222222535",
                  "11578080 2 17967805072410978733",
                  "11640471 11 12247396731454455997",
                  "11796584 16 17750783351656659530",
                  "12363563 72 18114184172186602691",
                  "12422481 6 17984735301685349451",
                  "12553582 1 18271814561333165783",
                  "12633257 1 17561089145859285155",
                  "12714826 92 18335703776035152308",
                  "12824470 246 17968370161257281010",
                  "12892183 10 17988364870434537913",
                  "13103583 49 18271821119969831203",
                  "13140716 1 18201712917051174288",
                  "13224815 77 18261955146367709214",
                  "13544653 18 18336259145566176005",
                  "13583140 156 17845927451039785056",
                  "14142880 1 12175616266297720273",
                  "14223421 5 18272928345074124685",
                  "14251764 30 18059307478547300366",
                  "14341114 176 18130792295144720370",
                  "14341114 328 16772962543985273059",
                  "14787075 74 18408888460387106648",
                  "14790565 3 17476071809823159120",
                  "14848178 5 17749938999630241154",
                  "14848178 96 9439411232775267354",
                  "14955137 171 17704079482438239792",
                  "14957384 54 12535622756820315658",
                  "15163728 17 10591756640770826408",
                  "15209289 33 18408325479599164450",
                  "15238133 3 15625958567634826147",
                  "15475509 84 17846511322111670401",
                  "17780758 139 18200585887620193458",
                  "1813 80 18040441009411472853",
                  "18186145 218 12540991659324256852",
                  "19862831 5 13840266978929023124",
                  "200 152 15213024821366671172",
                  "20028762 73 17845364617009199815",
                  "20681677 274 18341325699341773201",
                  "20775530 9 17970912395403074779",
                  "21033648 29 16271354198100951378",
                  "22393880 68 11891340858956040528",
                  "22950370 63 18342181046885318294",
                  "23559900 14 18261382364902240853",
                  "2838139 119 10663819646193682202",
                  "3472631 163 11743841344030556451",
                  "5104073 3 18271796871032604762",
                  "5486654 36 18411421682904821777",
                  "57724786 102 12823295723911254506",
                  "633830 44 14057859132197383582",
                  "7097593 13 17988645263132159149",
                  "7970288 3 18114750442240285819"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47043, 10, -2 },
                  { 1015, 10, -2 },
                  { 278, 10, -2 },
                  { 147, 10, -2 },
                  { 474, 10, -2 },
                  { 4, 10, -1 },
                  { -2, 10, -2 },
                  { -829, 10, -2 },
                  { 324, 10, -2 },
                  { -144, 10, -2 },
                  { 59, 10, -2 },
                  { -39, 10, -2 },
                  { -27, 10, -2 },
                  { 53, 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 { 1068436, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2454, 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,
              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 {
          "30",
          "1 -0.36",
          "10 -0.14",
          "11 0.03",
          "12 0.08",
          "13 -0.15",
          "14 0.08",
          "15 0.42",
          "16 -0.15",
          "17 -0.15",
          "18 -0.18",
          "19 -0.29",
          "2 -0.36",
          "20 -0.15",
          "23 -0.15",
          "24 0.08",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 -0.53",
          "41 0.15",
          "42 0.45",
          "5 0.14",
          "6 0.42",
          "7 -0.14",
          "8 0.28",
          "9 0.08"
        }
      },
      {
        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 { 1, 10, 0 }
      },
      {
        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 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "3 15 21 22 hydrophobe",
          "5 1 5 6 7 9 rings",
          "6 10 12 17 20 23 24 rings",
          "6 2 5 6 8 10 12 rings",
          "6 3 11 14 15 18 19 rings",
          "6 7 9 11 13 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}