PC-Compounds ::= {
  {
    id {
      id cid 49768418
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        13,
        14,
        7,
        8,
        26,
        10,
        13,
        30,
        13,
        16,
        6,
        7,
        22,
        23,
        8,
        9,
        24,
        25,
        11,
        10,
        27,
        12,
        12,
        28,
        29,
        15,
        16,
        17,
        18,
        31,
        19,
        32,
        20,
        33,
        21,
        34,
        21,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 16726, 10, -4 },
              { -61484, 10, -4 },
              { -6424, 10, -4 },
              { 3893, 10, -4 },
              { -47986, 10, -4 },
              { -39653, 10, -4 },
              { -6211, 10, -3 },
              { -48017, 10, -4 },
              { -25874, 10, -4 },
              { -20442, 10, -4 },
              { -42698, 10, -4 },
              { -28794, 10, -4 },
              { 427, 10, -3 },
              { 24982, 10, -4 },
              { 39046, 10, -4 },
              { 17157, 10, -4 },
              { 48187, 10, -4 },
              { 43602, 10, -4 },
              { 61882, 10, -4 },
              { 57298, 10, -4 },
              { 66437, 10, -4 },
              { -47362, 10, -4 },
              { -45175, 10, -4 },
              { -69585, 10, -4 },
              { -6499, 10, -3 },
              { -68821, 10, -4 },
              { -19886, 10, -4 },
              { -49098, 10, -4 },
              { -24529, 10, -4 },
              { -3702, 10, -4 },
              { 20218, 10, -4 },
              { 44926, 10, -4 },
              { 36789, 10, -4 },
              { 69002, 10, -4 },
              { 60851, 10, -4 },
              { 77101, 10, -4 }
            },
            y {
              { -6233, 10, -4 },
              { -1764, 10, -4 },
              { -9892, 10, -4 },
              { 1239, 10, -3 },
              { 18261, 10, -4 },
              { 5887, 10, -4 },
              { 12619, 10, -4 },
              { -5302, 10, -4 },
              { 4652, 10, -4 },
              { -8203, 10, -4 },
              { -18076, 10, -4 },
              { -1949, 10, -3 },
              { -743, 10, -4 },
              { 46, 10, -2 },
              { 1882, 10, -4 },
              { 15878, 10, -4 },
              { 12419, 10, -4 },
              { -11301, 10, -4 },
              { 9774, 10, -4 },
              { -13947, 10, -4 },
              { -3409, 10, -4 },
              { 22632, 10, -4 },
              { 25704, 10, -4 },
              { 17353, 10, -4 },
              { 14484, 10, -4 },
              { -8136, 10, -4 },
              { 13659, 10, -4 },
              { -26838, 10, -4 },
              { -29496, 10, -4 },
              { -19701, 10, -4 },
              { 26237, 10, -4 },
              { 22789, 10, -4 },
              { -19771, 10, -4 },
              { 17976, 10, -4 },
              { -24211, 10, -4 },
              { -547, 10, -3 }
            },
            z {
              { -9, 10, -4 },
              { 552, 10, -4 },
              { 1, 10, -3 },
              { 87, 10, -4 },
              { 922, 10, -4 },
              { 181, 10, -4 },
              { -1741, 10, -4 },
              { -61, 10, -4 },
              { 209, 10, -4 },
              { 29, 10, -4 },
              { 56, 10, -4 },
              { -13, 10, -4 },
              { 35, 10, -4 },
              { 18, 10, -4 },
              { -21, 10, -4 },
              { 76, 10, -4 },
              { 0, 10, 0 },
              { -8, 10, -3 },
              { -38, 10, -4 },
              { -116, 10, -4 },
              { -96, 10, -4 },
              { 10942, 10, -4 },
              { -658, 10, -3 },
              { 4705, 10, -4 },
              { -12161, 10, -4 },
              { -2212, 10, -4 },
              { 46, 10, -3 },
              { 165, 10, -4 },
              { -31, 10, -4 },
              { -91, 10, -4 },
              { 109, 10, -4 },
              { 46, 10, -4 },
              { -98, 10, -4 },
              { -23, 10, -4 },
              { -162, 10, -4 },
              { -125, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F767E200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 693495, 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 { 40689, 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 {
                  "10411042 1 18050287274706924075",
                  "10595046 47 18337110193330584060",
                  "10638233 991 16226057708018646918",
                  "10835480 77 18341607161729565776",
                  "11089746 13 17418369198993948769",
                  "11315181 36 17846782927041926969",
                  "11524674 6 17203608194300694599",
                  "11719270 70 18060417985270404358",
                  "11796584 16 18344148103142034454",
                  "11858739 19 17988648467552386598",
                  "12107183 9 17761772866996054434",
                  "12166972 35 18272089435077511305",
                  "12236239 1 18333732424906397096",
                  "12516196 113 17989204854605810568",
                  "12616971 3 16732707181029146270",
                  "12730499 353 12107787402770710776",
                  "12916748 109 10737282438083215018",
                  "13533116 47 13901639489483871228",
                  "1420 363 8935000382143937416",
                  "14251752 14 18409446964458721392",
                  "14251764 18 18412266151254007815",
                  "14341114 176 18409452496281685445",
                  "14933364 13 18409731763766557740",
                  "15183329 4 18410292488742160674",
                  "15196674 1 18410856585420142850",
                  "15788980 27 18261115187813109914",
                  "17093844 174 18335698360323816161",
                  "17492 89 18047474714660585827",
                  "17844677 252 18338805610037912720",
                  "1813 80 16950566562656595934",
                  "19489759 90 16487258755391266107",
                  "20281389 69 18334857212232561385",
                  "20681677 155 18187363246325390947",
                  "21033648 29 17845639452086613986",
                  "21236236 1 18271246019506904593",
                  "21267235 1 18335988653316882131",
                  "21279426 13 18267585710726673406",
                  "220451 1 17095239229045393146",
                  "22224240 67 16343977010620990262",
                  "23035841 295 18334574629312063392",
                  "23081809 10 18113619023426301238",
                  "23402539 116 18273491286759118117",
                  "23536379 177 18409448081271466274",
                  "23559900 14 18271800267592593569",
                  "23569943 247 17097199538024195098",
                  "29717793 49 18060424603898649764",
                  "300161 21 18343298184869096394",
                  "3004659 81 18334577928464241930",
                  "335352 9 18410854361355337517",
                  "34797466 226 17275112768766235540",
                  "3545911 37 18412826884951517899",
                  "38695281 34 18343584023053448127",
                  "4073 2 18041002899125338922",
                  "4214541 1 18410856576830221249",
                  "4340502 62 15791728603629969474",
                  "4463277 17 18409448094335800476",
                  "5104073 3 18410855494561767088",
                  "5283173 99 18411417272063618568",
                  "542803 24 17458626730718298924",
                  "559249 180 18411134732045593163",
                  "59755656 215 18339927021777881750",
                  "59755656 520 17240201045475164139",
                  "6327066 14 18044648699701151901",
                  "6328613 192 18408045130125645692",
                  "7226269 152 18059577953980702225",
                  "9965369 4 18411418371495495011",
                  "9995097 60 18413388730861084302"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41136, 10, -2 },
                  { 1816, 10, -2 },
                  { 182, 10, -2 },
                  { 6, 10, -1 },
                  { 572, 10, -2 },
                  { 14, 10, -2 },
                  { 0, 10, 0 },
                  { -118, 10, -2 },
                  { 17, 10, -2 },
                  { -101, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { -1, 10, -2 },
                  { 4, 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 { 917387, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2205, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              56,
              44,
              4,
              16,
              58,
              12,
              37,
              13,
              46,
              55,
              33,
              8,
              25,
              10,
              22,
              57,
              40,
              3,
              9,
              50,
              2,
              51,
              39,
              28,
              38,
              14,
              43,
              17,
              21,
              7,
              59,
              45,
              11,
              6,
              48,
              47,
              20,
              49,
              19,
              53,
              32,
              41,
              31,
              5,
              18,
              35,
              27,
              36,
              34,
              26,
              42,
              52,
              15,
              54,
              23,
              24,
              29,
              30
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.28",
          "10 0.1",
          "11 -0.15",
          "12 -0.15",
          "13 0.56",
          "14 0.09",
          "15 0.05",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.87",
          "20 -0.15",
          "21 -0.15",
          "26 0.4",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.58",
          "30 0.4",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.57",
          "5 0.14",
          "6 -0.14",
          "7 0.37",
          "8 0.1",
          "9 -0.15"
        }
      },
      {
        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 { 36, 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 2 cation",
          "1 2 donor",
          "1 3 donor",
          "3 3 4 13 cation",
          "5 1 4 13 14 16 rings",
          "5 2 5 6 7 8 rings",
          "6 15 17 18 19 20 21 rings",
          "6 6 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}