PC-Compounds ::= {
  {
    id {
      id cid 53756217
    },
    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,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        20,
        23,
        5,
        7,
        8,
        11,
        13,
        33,
        11,
        14,
        6,
        24,
        25,
        9,
        26,
        27,
        10,
        28,
        29,
        11,
        30,
        31,
        10,
        12,
        32,
        16,
        34,
        14,
        15,
        17,
        18,
        35,
        20,
        36,
        19,
        37,
        19,
        38,
        39,
        21,
        22,
        40,
        23,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 9,
        lbottom 34,
        right 16,
        rtop 20,
        rbottom 36,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -63443, 10, -4 },
              { 6649, 10, -4 },
              { 38511, 10, -4 },
              { 33164, 10, -4 },
              { 1382, 10, -4 },
              { -12014, 10, -4 },
              { -2452, 10, -4 },
              { 20052, 10, -4 },
              { -21361, 10, -4 },
              { -16889, 10, -4 },
              { 30495, 10, -4 },
              { -35159, 10, -4 },
              { 46912, 10, -4 },
              { 43379, 10, -4 },
              { 56992, 10, -4 },
              { -39809, 10, -4 },
              { 50201, 10, -4 },
              { 63677, 10, -4 },
              { 60358, 10, -4 },
              { -5379, 10, -3 },
              { -59048, 10, -4 },
              { -72816, 10, -4 },
              { -7499, 10, -3 },
              { 47, 10, -4 },
              { 8267, 10, -4 },
              { -16327, 10, -4 },
              { -1012, 10, -3 },
              { -1747, 10, -4 },
              { 542, 10, -4 },
              { 20506, 10, -4 },
              { 22814, 10, -4 },
              { -23668, 10, -4 },
              { 38303, 10, -4 },
              { -41933, 10, -4 },
              { 5955, 10, -3 },
              { -33318, 10, -4 },
              { 47696, 10, -4 },
              { 71607, 10, -4 },
              { 65734, 10, -4 },
              { -53704, 10, -4 },
              { -80229, 10, -4 },
              { -8371, 10, -3 }
            },
            y {
              { 89, 10, -3 },
              { -16256, 10, -4 },
              { -6608, 10, -4 },
              { -3794, 10, -4 },
              { -7963, 10, -4 },
              { -1651, 10, -4 },
              { -27464, 10, -4 },
              { -21166, 10, -4 },
              { -11476, 10, -4 },
              { -234, 10, -2 },
              { -10461, 10, -4 },
              { -7565, 10, -4 },
              { 3199, 10, -4 },
              { 4774, 10, -4 },
              { 106, 10, -2 },
              { 4275, 10, -4 },
              { 14251, 10, -4 },
              { 19988, 10, -4 },
              { 21798, 10, -4 },
              { 8756, 10, -4 },
              { 2085, 10, -3 },
              { 20384, 10, -4 },
              { 8038, 10, -4 },
              { -13925, 10, -4 },
              { 203, 10, -4 },
              { 2411, 10, -4 },
              { 6702, 10, -4 },
              { -35214, 10, -4 },
              { -3203, 10, -3 },
              { -25563, 10, -4 },
              { -29162, 10, -4 },
              { -30613, 10, -4 },
              { -103, 10, -2 },
              { -14709, 10, -4 },
              { 9178, 10, -4 },
              { 11707, 10, -4 },
              { 15732, 10, -4 },
              { 25987, 10, -4 },
              { 29172, 10, -4 },
              { 29033, 10, -4 },
              { 28082, 10, -4 },
              { 3084, 10, -4 }
            },
            z {
              { 4509, 10, -4 },
              { 893, 10, -4 },
              { -1089, 10, -3 },
              { 105, 10, -2 },
              { -10002, 10, -4 },
              { -5888, 10, -4 },
              { 3776, 10, -4 },
              { -2245, 10, -4 },
              { 696, 10, -4 },
              { 4964, 10, -4 },
              { -507, 10, -4 },
              { 2028, 10, -4 },
              { -6276, 10, -4 },
              { 7096, 10, -4 },
              { -12465, 10, -4 },
              { -2163, 10, -4 },
              { 14912, 10, -4 },
              { -4538, 10, -4 },
              { 891, 10, -3 },
              { -932, 10, -4 },
              { -4845, 10, -4 },
              { -1598, 10, -4 },
              { 4066, 10, -4 },
              { -19135, 10, -4 },
              { -12482, 10, -4 },
              { -15115, 10, -4 },
              { 981, 10, -4 },
              { -397, 10, -3 },
              { 13288, 10, -4 },
              { -12294, 10, -4 },
              { 4764, 10, -4 },
              { 9453, 10, -4 },
              { -20305, 10, -4 },
              { 6646, 10, -4 },
              { -22903, 10, -4 },
              { -6681, 10, -4 },
              { 25368, 10, -4 },
              { -8935, 10, -4 },
              { 14815, 10, -4 },
              { -9468, 10, -4 },
              { -3188, 10, -4 },
              { 8077, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0334413900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 364765, 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 { 40706, 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 18040721368355776937",
                  "10006869 2 18338507526316848524",
                  "10753850 27 9367347032992813383",
                  "10939801 23 17822297932942951428",
                  "10981352 41 11818995188323707560",
                  "11991303 11 16343693366269129701",
                  "125118 31 18335701581866344669",
                  "12596602 18 17530685386119798569",
                  "12760667 363 9799693710170928711",
                  "12778500 126 18260539023331879434",
                  "13540713 4 18265354887587204299",
                  "13668630 136 10015866478946383069",
                  "13955234 65 18117555124424799787",
                  "14020679 6 17313106405526892569",
                  "14123256 34 10015579528234360853",
                  "14168556 18 18336269054905541259",
                  "14251764 18 17749391498773994221",
                  "14341114 328 17168420580059867594",
                  "14347332 77 11383848042630067098",
                  "14461889 52 18040725779150638011",
                  "14565420 104 18113615651639993859",
                  "14617042 71 18341337683393370905",
                  "14931854 50 17775573022120280352",
                  "15183329 4 15841837737505387673",
                  "15188451 53 11458420241377830895",
                  "15419008 91 9655013265412787363",
                  "15475509 35 15720507643341216458",
                  "15510800 12 10809610511776348440",
                  "15519825 34 16009325326316232609",
                  "15778101 99 18336548312951042102",
                  "1768 124 12179850506539861329",
                  "1768 4 18343029917217755337",
                  "17980427 23 18040998504867542711",
                  "20058555 10 18338515223627113693",
                  "2026 5 8502658095736968785",
                  "20281389 69 18334574625059430393",
                  "20715895 44 18411698811860133256",
                  "21033648 29 18199459030304863296",
                  "21130935 74 18041565724904737899",
                  "21344244 181 11167929282489696581",
                  "21424621 283 18407760326881356187",
                  "21585481 104 15554184587762935865",
                  "21585482 111 18263082107121899181",
                  "21585482 310 9799403486293692481",
                  "21637258 2 11169916100063948647",
                  "21641784 216 15984825879266352083",
                  "221357 26 16845577504629888216",
                  "22224240 67 18113056030866169731",
                  "22864921 267 14346345724412635473",
                  "229767 8 11387735877640707576",
                  "24771293 8 18335138713364094413",
                  "249057 25 17488464070588125587",
                  "249999 5 18189050897995962955",
                  "270888 7 18410571812188156234",
                  "2748736 6 18336256882203183693",
                  "2838139 119 18272358755122031517",
                  "2916195 48 18408885110312758667",
                  "3014063 24 10737287956931762689",
                  "3246875 12 18408324402332564939",
                  "3388396 114 13757227592040440522",
                  "3472631 163 18343865541089692174",
                  "34797466 226 17703514307543826231",
                  "3627633 1 17690279730593975839",
                  "3918712 181 18411974733249750553",
                  "4340502 62 16443063885138341650",
                  "44249763 50 17917134113229760687",
                  "465052 167 8286195067499342106",
                  "5219985 13 18410009940129757807",
                  "5718773 13 9367080947448946308",
                  "5758199 1 18410578371304772387",
                  "59682541 35 18261404356321044433",
                  "59682541 52 16917076529770622598",
                  "6438161 24 11239998923594027364",
                  "6898599 12 17845647187476104191",
                  "9980921 177 18340469103444905898"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45252, 10, -2 },
                  { 2096, 10, -2 },
                  { 269, 10, -2 },
                  { 105, 10, -2 },
                  { 1741, 10, -2 },
                  { 55, 10, -2 },
                  { 4, 10, -2 },
                  { -2026, 10, -2 },
                  { 83, 10, -2 },
                  { -13, 10, -2 },
                  { 25, 10, -2 },
                  { -144, 10, -2 },
                  { -22, 10, -2 },
                  { 91, 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 { 988596, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2444, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              24,
              19,
              13,
              26,
              18,
              9,
              23,
              2,
              20,
              10,
              25,
              8,
              21,
              16,
              17,
              22,
              14,
              15,
              11,
              4,
              12,
              7,
              3,
              5,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.28",
          "10 -0.29",
          "11 0.01",
          "12 -0.15",
          "13 -0.15",
          "14 0.23",
          "15 -0.15",
          "16 -0.11",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.81",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 -0.01",
          "3 0.03",
          "32 0.15",
          "33 0.27",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 0.27",
          "6 0.14",
          "7 0.41",
          "8 0.45",
          "9 -0.14"
        }
      },
      {
        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 { 48, 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 {
          "8",
          "1 1 acceptor",
          "1 2 cation",
          "1 3 donor",
          "3 3 4 11 cation",
          "5 1 20 21 22 23 rings",
          "5 3 4 11 13 14 rings",
          "6 13 14 15 17 18 19 rings",
          "6 2 5 6 7 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}