PC-Compounds ::= {
  {
    id {
      id cid 53383351
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        34,
        34,
        34
      },
      aid2 {
        12,
        14,
        20,
        30,
        33,
        34,
        9,
        10,
        12,
        13,
        15,
        14,
        23,
        40,
        24,
        25,
        11,
        14,
        35,
        13,
        16,
        17,
        18,
        15,
        19,
        20,
        21,
        36,
        24,
        37,
        25,
        38,
        22,
        39,
        26,
        22,
        41,
        42,
        27,
        28,
        43,
        44,
        29,
        45,
        31,
        46,
        32,
        47,
        30,
        48,
        49,
        33,
        50,
        33,
        51,
        52,
        53,
        54
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 5,
        top 11,
        bottom 14,
        below 35,
        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,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 20286, 10, -4 },
              { -9759, 10, -4 },
              { 42477, 10, -4 },
              { -74554, 10, -4 },
              { 11036, 10, -4 },
              { 32495, 10, -4 },
              { -23892, 10, -4 },
              { 10858, 10, -4 },
              { -84, 10, -4 },
              { 11779, 10, -4 },
              { 3757, 10, -4 },
              { 20554, 10, -4 },
              { 2245, 10, -3 },
              { -11665, 10, -4 },
              { 32035, 10, -4 },
              { 2181, 10, -4 },
              { 14331, 10, -4 },
              { -3271, 10, -4 },
              { 23375, 10, -4 },
              { 43108, 10, -4 },
              { 3205, 10, -4 },
              { 13798, 10, -4 },
              { -36771, 10, -4 },
              { 17454, 10, -4 },
              { 64, 10, -3 },
              { 54532, 10, -4 },
              { -48033, 10, -4 },
              { -38207, 10, -4 },
              { 61358, 10, -4 },
              { 53619, 10, -4 },
              { -60729, 10, -4 },
              { -50903, 10, -4 },
              { -62165, 10, -4 },
              { -75295, 10, -4 },
              { -3057, 10, -4 },
              { -6437, 10, -4 },
              { 19996, 10, -4 },
              { -11604, 10, -4 },
              { 31652, 10, -4 },
              { -23795, 10, -4 },
              { -4313, 10, -4 },
              { 14615, 10, -4 },
              { 25606, 10, -4 },
              { -4512, 10, -4 },
              { 57617, 10, -4 },
              { -47054, 10, -4 },
              { -29979, 10, -4 },
              { 70744, 10, -4 },
              { 54596, 10, -4 },
              { -69465, 10, -4 },
              { -51312, 10, -4 },
              { -70228, 10, -4 },
              { -71648, 10, -4 },
              { -85879, 10, -4 }
            },
            y {
              { -13018, 10, -4 },
              { -1313, 10, -4 },
              { -11434, 10, -4 },
              { 3412, 10, -4 },
              { 4209, 10, -4 },
              { 19917, 10, -4 },
              { -1892, 10, -4 },
              { -45232, 10, -4 },
              { -3888, 10, -4 },
              { 17967, 10, -4 },
              { -184, 10, -2 },
              { -1561, 10, -4 },
              { 25513, 10, -4 },
              { -2356, 10, -4 },
              { 7367, 10, -4 },
              { 24221, 10, -4 },
              { -21843, 10, -4 },
              { -28356, 10, -4 },
              { 3915, 10, -3 },
              { 1726, 10, -4 },
              { 37803, 10, -4 },
              { 4528, 10, -3 },
              { -544, 10, -4 },
              { -35279, 10, -4 },
              { -41501, 10, -4 },
              { 7457, 10, -4 },
              { -157, 10, -4 },
              { 4, 10, -2 },
              { -2842, 10, -4 },
              { -14134, 10, -4 },
              { 1171, 10, -4 },
              { 1727, 10, -4 },
              { 2112, 10, -4 },
              { 4322, 10, -4 },
              { -627, 10, -4 },
              { 19033, 10, -4 },
              { -1436, 10, -3 },
              { -26514, 10, -4 },
              { 4508, 10, -3 },
              { -2673, 10, -4 },
              { 42538, 10, -4 },
              { 55847, 10, -4 },
              { -3849, 10, -3 },
              { -49644, 10, -4 },
              { 17758, 10, -4 },
              { -881, 10, -4 },
              { 131, 10, -4 },
              { -2127, 10, -4 },
              { -24327, 10, -4 },
              { 1467, 10, -4 },
              { 2398, 10, -4 },
              { 13287, 10, -4 },
              { -4816, 10, -4 },
              { 5309, 10, -4 }
            },
            z {
              { -6307, 10, -4 },
              { -107, 10, -2 },
              { -17584, 10, -4 },
              { -14395, 10, -4 },
              { 6399, 10, -4 },
              { -3048, 10, -4 },
              { 8035, 10, -4 },
              { 16351, 10, -4 },
              { 11249, 10, -4 },
              { 9903, 10, -4 },
              { 13043, 10, -4 },
              { -1968, 10, -4 },
              { 4905, 10, -4 },
              { 1387, 10, -4 },
              { -6191, 10, -4 },
              { 18024, 10, -4 },
              { 2139, 10, -3 },
              { 6348, 10, -4 },
              { 8039, 10, -4 },
              { -1425, 10, -3 },
              { 21085, 10, -4 },
              { 16083, 10, -4 },
              { 2329, 10, -4 },
              { 22692, 10, -4 },
              { 8324, 10, -4 },
              { -19335, 10, -4 },
              { 10551, 10, -4 },
              { -11514, 10, -4 },
              { -26237, 10, -4 },
              { -24877, 10, -4 },
              { 4931, 10, -4 },
              { -17134, 10, -4 },
              { -8912, 10, -4 },
              { -28615, 10, -4 },
              { 21267, 10, -4 },
              { 2207, 10, -3 },
              { 26828, 10, -4 },
              { -314, 10, -4 },
              { 4211, 10, -4 },
              { 1818, 10, -3 },
              { 27334, 10, -4 },
              { 18439, 10, -4 },
              { 29093, 10, -4 },
              { 3334, 10, -4 },
              { -18249, 10, -4 },
              { 21353, 10, -4 },
              { -18517, 10, -4 },
              { -3154, 10, -3 },
              { -28317, 10, -4 },
              { 11386, 10, -4 },
              { -27954, 10, -4 },
              { -32344, 10, -4 },
              { -33428, 10, -4 },
              { -31243, 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 "032E90B700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1179501, 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 { 60951, 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 {
                  "10165383 225 18040726882460912111",
                  "10190108 129 18191894304565356705",
                  "10305334 12 17761738026780746648",
                  "10369192 42 17023195949880612967",
                  "10675989 125 18336274479042846048",
                  "10693767 8 18060419079827480670",
                  "10721379 63 17242731979149882034",
                  "11115154 58 17489318472716808177",
                  "11297750 10 17615997811842691386",
                  "11578080 2 17827657051643273388",
                  "11720765 8 17775283897770262368",
                  "12202916 173 18273219686535090294",
                  "12293681 160 18336562555278750506",
                  "12717326 69 12821570628632186517",
                  "12788726 201 18197237892468354346",
                  "131258 43 18051125887939903282",
                  "13149001 5 18195261120431787866",
                  "133893 2 17026583365291716242",
                  "13540713 4 17979930620143851528",
                  "13636023 51 17096081390559798371",
                  "13911987 19 18263103079393742970",
                  "140371 6 18197806443101996632",
                  "14068700 675 16845302605211203520",
                  "14341114 328 14201395027658345013",
                  "14400156 260 18125732192331764649",
                  "14400156 266 17829605055619670994",
                  "14681490 219 18272100339914787204",
                  "14931854 50 18337406950048847750",
                  "15324884 4 17971481951290062353",
                  "15775530 1 17762626487698930680",
                  "15961568 22 16081371834827493103",
                  "18681886 176 17489864947317404807",
                  "20465049 17 18411705408734805363",
                  "20775438 99 17772736393562466294",
                  "21033648 29 18043249235244880981",
                  "221357 26 18343304760211429925",
                  "22393880 68 18337667628952679319",
                  "23523766 6 17682379365775201827",
                  "23536364 44 18268719311557922188",
                  "23559900 14 18130509741999355953",
                  "25223398 141 17751091403812149483",
                  "3380486 77 18186804660976568512",
                  "3388396 114 18196113061919074902",
                  "3633792 109 17895484618575332366",
                  "3729539 64 18262813877955671566",
                  "376196 1 17552051305976071817",
                  "44802255 64 16807891799807952110",
                  "45266715 3 18413388752958516906",
                  "513532 50 17917414454477452514",
                  "6086070 43 18411136973949982979",
                  "9658208 31 18043532917676240451"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6563, 10, -1 },
                  { 1407, 10, -2 },
                  { 487, 10, -2 },
                  { 271, 10, -2 },
                  { 2334, 10, -2 },
                  { 33, 10, -2 },
                  { 102, 10, -2 },
                  { 129, 10, -2 },
                  { 1697, 10, -2 },
                  { -514, 10, -2 },
                  { -52, 10, -1 },
                  { -106, 10, -2 },
                  { -55, 10, -2 },
                  { 112, 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 { 1462671, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 344, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              8,
              19,
              13,
              18,
              14,
              24,
              26,
              21,
              16,
              10,
              25,
              23,
              22,
              15,
              17,
              11,
              20,
              6,
              4,
              3,
              5,
              12,
              9,
              2,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "50",
          "1 -0.57",
          "10 0.12",
          "11 -0.14",
          "12 0.63",
          "13 0.18",
          "14 0.57",
          "15 0.53",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.05",
          "21 -0.15",
          "22 -0.15",
          "23 0.12",
          "24 0.16",
          "25 0.16",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.28",
          "30 -0.01",
          "31 -0.15",
          "32 -0.15",
          "33 0.08",
          "34 0.28",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.37",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.48",
          "50 0.15",
          "51 0.15",
          "6 -0.63",
          "7 -0.55",
          "8 -0.62",
          "9 0.5"
        }
      },
      {
        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 { 7, 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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "5 3 20 26 29 30 rings",
          "6 10 13 16 19 21 22 rings",
          "6 23 27 28 31 32 33 rings",
          "6 5 6 10 12 13 15 rings",
          "6 8 11 17 18 24 25 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 5
    }
  }
}