PC-Compounds ::= {
  {
    id {
      id cid 5656
    },
    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
      },
      element {
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        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,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        20
      },
      aid2 {
        4,
        34,
        19,
        20,
        11,
        15,
        16,
        5,
        6,
        7,
        11,
        12,
        21,
        8,
        22,
        23,
        9,
        24,
        25,
        10,
        26,
        27,
        10,
        28,
        29,
        30,
        31,
        32,
        33,
        13,
        14,
        17,
        35,
        18,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        19,
        43,
        19,
        44,
        45,
        46,
        47
      },
      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,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 11,
        bottom 12,
        below 21,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -13927, 10, -4 },
              { 44969, 10, -4 },
              { 477, 10, -4 },
              { -17711, 10, -4 },
              { -7728, 10, -4 },
              { -17062, 10, -4 },
              { -31962, 10, -4 },
              { -27527, 10, -4 },
              { -42368, 10, -4 },
              { -41581, 10, -4 },
              { -8659, 10, -4 },
              { 65, 10, -2 },
              { 13498, 10, -4 },
              { 11931, 10, -4 },
              { -169, 10, -4 },
              { -2642, 10, -4 },
              { 26525, 10, -4 },
              { 2496, 10, -3 },
              { 32259, 10, -4 },
              { 50217, 10, -4 },
              { -10465, 10, -4 },
              { -7287, 10, -4 },
              { -18587, 10, -4 },
              { -34582, 10, -4 },
              { -32912, 10, -4 },
              { -2514, 10, -3 },
              { -27175, 10, -4 },
              { -52402, 10, -4 },
              { -40873, 10, -4 },
              { -44532, 10, -4 },
              { -48719, 10, -4 },
              { -1883, 10, -3 },
              { -646, 10, -3 },
              { -1663, 10, -3 },
              { 9133, 10, -4 },
              { 698, 10, -3 },
              { 2476, 10, -4 },
              { -10132, 10, -4 },
              { 7076, 10, -4 },
              { 3324, 10, -4 },
              { -13198, 10, -4 },
              { 8, 10, -4 },
              { 32154, 10, -4 },
              { 28862, 10, -4 },
              { 50976, 10, -4 },
              { 604, 10, -2 },
              { 44528, 10, -4 }
            },
            y {
              { 8058, 10, -4 },
              { 13236, 10, -4 },
              { -30183, 10, -4 },
              { 3789, 10, -4 },
              { -6898, 10, -4 },
              { 15986, 10, -4 },
              { -1955, 10, -4 },
              { 26566, 10, -4 },
              { 868, 10, -3 },
              { 20656, 10, -4 },
              { -19878, 10, -4 },
              { -1464, 10, -4 },
              { -639, 10, -4 },
              { 2459, 10, -4 },
              { -42049, 10, -4 },
              { -33703, 10, -4 },
              { 434, 10, -3 },
              { 7437, 10, -4 },
              { 8377, 10, -4 },
              { 17183, 10, -4 },
              { -9229, 10, -4 },
              { 20915, 10, -4 },
              { 12867, 10, -4 },
              { -6482, 10, -4 },
              { -9679, 10, -4 },
              { 31023, 10, -4 },
              { 34677, 10, -4 },
              { 4294, 10, -4 },
              { 12046, 10, -4 },
              { 17552, 10, -4 },
              { 28333, 10, -4 },
              { -23935, 10, -4 },
              { -17808, 10, -4 },
              { 1238, 10, -4 },
              { -3663, 10, -4 },
              { 1257, 10, -4 },
              { -39519, 10, -4 },
              { -4662, 10, -3 },
              { -49573, 10, -4 },
              { -42366, 10, -4 },
              { -36328, 10, -4 },
              { -2583, 10, -3 },
              { 5069, 10, -4 },
              { 10244, 10, -4 },
              { 8681, 10, -4 },
              { 20826, 10, -4 },
              { 25497, 10, -4 }
            },
            z {
              { -14661, 10, -4 },
              { 2106, 10, -4 },
              { -507, 10, -4 },
              { -154, 10, -3 },
              { 2947, 10, -4 },
              { 7781, 10, -4 },
              { -2056, 10, -4 },
              { 4237, 10, -4 },
              { -5593, 10, -4 },
              { 382, 10, -3 },
              { -5357, 10, -4 },
              { 2719, 10, -4 },
              { 14573, 10, -4 },
              { -9336, 10, -4 },
              { -9044, 10, -4 },
              { 1335, 10, -3 },
              { 14364, 10, -4 },
              { -9546, 10, -4 },
              { 2305, 10, -4 },
              { -10561, 10, -4 },
              { 13321, 10, -4 },
              { 7228, 10, -4 },
              { 18193, 10, -4 },
              { 7588, 10, -4 },
              { -9762, 10, -4 },
              { -5496, 10, -4 },
              { 116, 10, -2 },
              { -5118, 10, -4 },
              { -15925, 10, -4 },
              { 13919, 10, -4 },
              { 627, 10, -4 },
              { -5047, 10, -4 },
              { -15901, 10, -4 },
              { -21036, 10, -4 },
              { 24039, 10, -4 },
              { -18893, 10, -4 },
              { -19373, 10, -4 },
              { -9048, 10, -4 },
              { -5736, 10, -4 },
              { 16468, 10, -4 },
              { 14717, 10, -4 },
              { 20439, 10, -4 },
              { 2363, 10, -3 },
              { -1927, 10, -3 },
              { -17424, 10, -4 },
              { -8848, 10, -4 },
              { -14862, 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 "0000161800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 692294, 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 { 30446, 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 18271521992641298905",
                  "11582403 64 15836709653886312730",
                  "11725454 13 16484398977108011554",
                  "12173636 292 18340760515889540748",
                  "12236239 1 17967527999611623865",
                  "12500047 106 18341612672340755294",
                  "12788726 201 18046338914532580826",
                  "13140716 1 18263646177660182347",
                  "133893 2 18047461228199363339",
                  "13681431 1 17547276814134146383",
                  "15309172 13 18260827081480890109",
                  "15906896 17 18189897706564086363",
                  "16752209 62 18193263311767348267",
                  "16945 1 18200861997823983379",
                  "1741750 31 18409448119973709640",
                  "17539 30 17911230942669691622",
                  "1813 80 17400924098484480363",
                  "18186145 218 16917064468917145873",
                  "18785283 64 18192155884456589818",
                  "204376 136 18335139782547069949",
                  "20510252 161 18342180020029490585",
                  "20600515 1 17256477283214212727",
                  "20645476 183 18335982068440790886",
                  "20671657 1 17979924808863202157",
                  "212916 134 18271227370858658240",
                  "21524375 3 18336540547291078691",
                  "2255824 54 18051130289969469451",
                  "23366157 5 17975414616424524907",
                  "23402539 116 18271516589260619740",
                  "23419403 2 14251307297633967203",
                  "23526113 38 17560533840989783758",
                  "23557571 272 17911511318614575480",
                  "23559900 14 17767672868377109251",
                  "23566358 27 18125721189115609839",
                  "23598288 3 17973740365031493094",
                  "298252 57 18334860532347341520",
                  "305870 269 18267582412212914737",
                  "3091708 16 9194377348548308611",
                  "3729539 64 17978536160444041214",
                  "3759504 43 18335986449223056258",
                  "394222 165 18261105214962528402",
                  "458136 41 18269281170831665163",
                  "474 4 18263643974594920089",
                  "474229 33 18337393841951389915",
                  "59755656 520 18410008849270790206",
                  "6138700 20 17980486659738558478",
                  "633830 44 18271807856873515669",
                  "6442390 28 18342747329506767987",
                  "7364860 26 17982728572035705571",
                  "81228 2 17977085087866560731",
                  "81539 233 18336820871548980191",
                  "84936 182 18129098909693763313",
                  "9981440 41 18410572860165438977"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39487, 10, -2 },
                  { 732, 10, -2 },
                  { 38, 10, -1 },
                  { 128, 10, -2 },
                  { 299, 10, -2 },
                  { 539, 10, -2 },
                  { -15, 10, -2 },
                  { -805, 10, -2 },
                  { 107, 10, -2 },
                  { -89, 10, -2 },
                  { 1, 10, -1 },
                  { 59, 10, -2 },
                  { 16, 10, -2 },
                  { -63, 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 { 815385, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2268, 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 "2010.05.05"
            },
            value ivec {
              1,
              9,
              13,
              7,
              3,
              4,
              8,
              6,
              11,
              10,
              2,
              12,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 -0.68",
          "11 0.27",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 0.27",
          "16 0.27",
          "17 -0.15",
          "18 -0.15",
          "19 0.08",
          "2 -0.36",
          "20 0.28",
          "3 -0.81",
          "34 0.4",
          "35 0.15",
          "36 0.15",
          "4 0.28",
          "43 0.15",
          "44 0.15",
          "5 0.14"
        }
      },
      {
        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 { 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 {
          "6",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 cation",
          "6 12 13 14 17 18 19 rings",
          "6 4 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}