PC-Compounds ::= {
  {
    id {
      id cid 31402
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        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,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        21,
        57,
        22,
        4,
        7,
        9,
        24,
        5,
        11,
        25,
        6,
        13,
        26,
        10,
        12,
        18,
        8,
        15,
        19,
        14,
        17,
        27,
        10,
        28,
        29,
        30,
        31,
        14,
        32,
        33,
        16,
        22,
        34,
        16,
        35,
        36,
        37,
        38,
        20,
        39,
        40,
        41,
        42,
        21,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        21,
        51,
        52,
        53,
        23,
        54,
        55,
        56
      },
      order {
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 7,
        bottom 9,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 11,
        bottom 5,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 13,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 12,
        bottom 10,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 15,
        bottom 8,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 17,
        bottom 14,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 6,
        top 22,
        bottom 16,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 1,
        top 17,
        bottom 20,
        below 53,
        parity clockwise,
        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,
          56,
          57
        },
        conformers {
          {
            x {
              { -47902, 10, -4 },
              { 53935, 10, -4 },
              { -8684, 10, -4 },
              { -947, 10, -4 },
              { 12087, 10, -4 },
              { 21316, 10, -4 },
              { -22467, 10, -4 },
              { -3086, 10, -3 },
              { 304, 10, -4 },
              { 13869, 10, -4 },
              { -952, 10, -3 },
              { 33276, 10, -4 },
              { 21371, 10, -4 },
              { -23041, 10, -4 },
              { -30818, 10, -4 },
              { 34762, 10, -4 },
              { -36322, 10, -4 },
              { 2568, 10, -3 },
              { -20329, 10, -4 },
              { -35867, 10, -4 },
              { -44157, 10, -4 },
              { 45929, 10, -4 },
              { 48383, 10, -4 },
              { -10906, 10, -4 },
              { 1514, 10, -4 },
              { 9208, 10, -4 },
              { -39642, 10, -4 },
              { 2043, 10, -4 },
              { -479, 10, -3 },
              { 12115, 10, -4 },
              { 19871, 10, -4 },
              { -4263, 10, -4 },
              { -10991, 10, -4 },
              { 30807, 10, -4 },
              { 17725, 10, -4 },
              { 22519, 10, -4 },
              { -29006, 10, -4 },
              { -2147, 10, -3 },
              { -25174, 10, -4 },
              { -39584, 10, -4 },
              { 42953, 10, -4 },
              { 36752, 10, -4 },
              { -28253, 10, -4 },
              { -42857, 10, -4 },
              { 31845, 10, -4 },
              { 17205, 10, -4 },
              { 31545, 10, -4 },
              { -15609, 10, -4 },
              { -2992, 10, -3 },
              { -14129, 10, -4 },
              { -41999, 10, -4 },
              { -27519, 10, -4 },
              { -53377, 10, -4 },
              { 48013, 10, -4 },
              { 40964, 10, -4 },
              { 58324, 10, -4 },
              { -39777, 10, -4 }
            },
            y {
              { 9309, 10, -4 },
              { 914, 10, -4 },
              { 3056, 10, -4 },
              { -10527, 10, -4 },
              { -8767, 10, -4 },
              { 2064, 10, -4 },
              { 2, 10, -1 },
              { -9734, 10, -4 },
              { 14814, 10, -4 },
              { 1546, 10, -3 },
              { -21833, 10, -4 },
              { 796, 10, -4 },
              { -20736, 10, -4 },
              { -22973, 10, -4 },
              { 15098, 10, -4 },
              { -144, 10, -2 },
              { -648, 10, -3 },
              { -759, 10, -4 },
              { -556, 10, -4 },
              { 1816, 10, -3 },
              { 6594, 10, -4 },
              { 7108, 10, -4 },
              { 21393, 10, -4 },
              { 5248, 10, -4 },
              { -13344, 10, -4 },
              { -5636, 10, -4 },
              { -11345, 10, -4 },
              { 14218, 10, -4 },
              { 24345, 10, -4 },
              { 18282, 10, -4 },
              { 23487, 10, -4 },
              { -31402, 10, -4 },
              { -2029, 10, -3 },
              { 5316, 10, -4 },
              { -27702, 10, -4 },
              { -26339, 10, -4 },
              { -30735, 10, -4 },
              { -26518, 10, -4 },
              { 23683, 10, -4 },
              { 1426, 10, -3 },
              { -18981, 10, -4 },
              { -1639, 10, -3 },
              { -6047, 10, -4 },
              { -14614, 10, -4 },
              { 7443, 10, -4 },
              { -1729, 10, -4 },
              { -9954, 10, -4 },
              { 8026, 10, -4 },
              { -2202, 10, -4 },
              { -932, 10, -3 },
              { 27254, 10, -4 },
              { 20427, 10, -4 },
              { 5544, 10, -4 },
              { 22279, 10, -4 },
              { 27946, 10, -4 },
              { 24469, 10, -4 },
              { 10437, 10, -4 }
            },
            z {
              { -23252, 10, -4 },
              { 3504, 10, -4 },
              { 3156, 10, -4 },
              { 3178, 10, -4 },
              { -4697, 10, -4 },
              { 129, 10, -3 },
              { 10709, 10, -4 },
              { 4613, 10, -4 },
              { 7862, 10, -4 },
              { 606, 10, -4 },
              { -265, 10, -3 },
              { -8406, 10, -4 },
              { -6458, 10, -4 },
              { 4327, 10, -4 },
              { 9694, 10, -4 },
              { -10643, 10, -4 },
              { -9452, 10, -4 },
              { 15906, 10, -4 },
              { 25858, 10, -4 },
              { -4347, 10, -4 },
              { -9786, 10, -4 },
              { -3484, 10, -4 },
              { -7526, 10, -4 },
              { -738, 10, -3 },
              { 13465, 10, -4 },
              { -14877, 10, -4 },
              { 11035, 10, -4 },
              { 18648, 10, -4 },
              { 6078, 10, -4 },
              { -9856, 10, -4 },
              { 5029, 10, -4 },
              { -1621, 10, -4 },
              { -13404, 10, -4 },
              { -18113, 10, -4 },
              { -14076, 10, -4 },
              { 2886, 10, -4 },
              { -624, 10, -4 },
              { 14585, 10, -4 },
              { 13491, 10, -4 },
              { 16276, 10, -4 },
              { -5004, 10, -4 },
              { -21241, 10, -4 },
              { -16861, 10, -4 },
              { -12871, 10, -4 },
              { 19765, 10, -4 },
              { 2274, 10, -3 },
              { 16832, 10, -4 },
              { 30753, 10, -4 },
              { 30913, 10, -4 },
              { 27885, 10, -4 },
              { -419, 10, -3 },
              { -11084, 10, -4 },
              { -3955, 10, -4 },
              { -18412, 10, -4 },
              { -2943, 10, -4 },
              { -4153, 10, -4 },
              { -28474, 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 "00007AAA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 774878, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 3565, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10014705 185 18113900485053912333",
                  "10366900 7 17561080323964635530",
                  "10498660 4 18411425024695352356",
                  "11089746 13 17894903032220483460",
                  "11370993 70 18410576188665177902",
                  "11543360 7 15267346206300818024",
                  "11961588 58 17968363620364883221",
                  "12236239 1 17967810583544082136",
                  "12553582 1 18200330865283885024",
                  "12788726 201 18200024037178926233",
                  "13103583 49 8862373314725169773",
                  "13140716 1 17696480954440638418",
                  "13224815 77 17846502517180221050",
                  "13583140 156 17458068183090778984",
                  "14790565 3 17982469095998212225",
                  "15196674 1 18343029869440240942",
                  "15209294 21 13984661451564294429",
                  "15238133 3 15719393889026431822",
                  "15375358 24 18409452470749076616",
                  "15788980 27 17603307068187582520",
                  "16945 1 18200594816794034507",
                  "17349148 13 18130782360922268544",
                  "18186145 218 18339654329914196255",
                  "18608769 82 18410576236664114035",
                  "18769570 83 17240472602961126532",
                  "19862831 5 18343301440185417855",
                  "200 152 17275383209765851135",
                  "20645477 70 18341901731950616790",
                  "20715895 44 18189046508438685397",
                  "20775530 9 14834399291012695093",
                  "21709351 56 18335145332124786860",
                  "22182313 1 18199770135781440262",
                  "231179 274 17967533467331559228",
                  "23402539 116 16702307844773540920",
                  "23493267 7 17531827756693393227",
                  "23557571 272 17822579412034442285",
                  "23559900 14 18270970046936954174",
                  "2748010 2 17623564654895762123",
                  "2838139 119 17242148203427226013",
                  "296302 2 18187366531980321792",
                  "3286 77 16629953314277803642",
                  "34934 24 18409731751045062890",
                  "350125 39 18268441307151507347",
                  "4028521 119 18411136935352993831",
                  "5104073 3 18343032064400905018",
                  "5283173 99 18335415708373585764",
                  "633830 44 18128554677234087471",
                  "9709674 26 18129957688805609550"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 46159, 10, -2 },
                  { 974, 10, -2 },
                  { 222, 10, -2 },
                  { 157, 10, -2 },
                  { 455, 10, -2 },
                  { 44, 10, -2 },
                  { -32, 10, -2 },
                  { -339, 10, -2 },
                  { 36, 10, -1 },
                  { 1, 10, -2 },
                  { 3, 10, -1 },
                  { -148, 10, -2 },
                  { -25, 10, -2 },
                  { 42, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 976448, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2574, 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,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 -0.68",
          "12 0.06",
          "2 -0.57",
          "21 0.28",
          "22 0.45",
          "23 0.06",
          "57 0.4"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 32, 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 {
          "7",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "5 5 6 12 13 16 rings",
          "6 3 4 5 6 9 10 rings",
          "6 3 4 7 8 11 14 rings",
          "6 7 8 15 17 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 8,
      atom-chiral-def 8,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}