PC-Compounds ::= {
  {
    id {
      id cid 2848107
    },
    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,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        10,
        5,
        11,
        25,
        7,
        12,
        26,
        8,
        10,
        27,
        6,
        9,
        22,
        7,
        10,
        8,
        23,
        24,
        13,
        14,
        12,
        15,
        16,
        19,
        28,
        20,
        29,
        17,
        30,
        18,
        31,
        18,
        32,
        33,
        21,
        34,
        21,
        35,
        36
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 2,
        top 6,
        bottom 9,
        below 22,
        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
        },
        conformers {
          {
            x {
              { -30683, 10, -4 },
              { 6271, 10, -4 },
              { 13769, 10, -4 },
              { -17525, 10, -4 },
              { -7165, 10, -4 },
              { -8036, 10, -4 },
              { 1091, 10, -4 },
              { -421, 10, -3 },
              { -13393, 10, -4 },
              { -20294, 10, -4 },
              { 17933, 10, -4 },
              { 21393, 10, -4 },
              { -18872, 10, -4 },
              { -13587, 10, -4 },
              { 27036, 10, -4 },
              { 33607, 10, -4 },
              { 39031, 10, -4 },
              { 42314, 10, -4 },
              { -24582, 10, -4 },
              { -19299, 10, -4 },
              { -24796, 10, -4 },
              { -1305, 10, -3 },
              { 1213, 10, -4 },
              { -466, 10, -3 },
              { 6508, 10, -4 },
              { 18297, 10, -4 },
              { -24211, 10, -4 },
              { -18751, 10, -4 },
              { -9286, 10, -4 },
              { 2467, 10, -3 },
              { 36452, 10, -4 },
              { 45715, 10, -4 },
              { 51609, 10, -4 },
              { -28856, 10, -4 },
              { -19434, 10, -4 },
              { -29232, 10, -4 }
            },
            y {
              { -19241, 10, -4 },
              { 2772, 10, -4 },
              { -16894, 10, -4 },
              { -33562, 10, -4 },
              { -675, 10, -4 },
              { -13837, 10, -4 },
              { -20513, 10, -4 },
              { -33545, 10, -4 },
              { 10875, 10, -4 },
              { -22179, 10, -4 },
              { 315, 10, -3 },
              { -5774, 10, -4 },
              { 21645, 10, -4 },
              { 10636, 10, -4 },
              { 13537, 10, -4 },
              { -3787, 10, -4 },
              { 1528, 10, -3 },
              { 6597, 10, -4 },
              { 32245, 10, -4 },
              { 21234, 10, -4 },
              { 32039, 10, -4 },
              { -1752, 10, -4 },
              { -42173, 10, -4 },
              { -33915, 10, -4 },
              { 834, 10, -3 },
              { -23082, 10, -4 },
              { -41053, 10, -4 },
              { 21928, 10, -4 },
              { 2504, 10, -4 },
              { 20578, 10, -4 },
              { -10555, 10, -4 },
              { 2341, 10, -3 },
              { 7821, 10, -4 },
              { 40661, 10, -4 },
              { 21096, 10, -4 },
              { 40296, 10, -4 }
            },
            z {
              { -9735, 10, -4 },
              { -15088, 10, -4 },
              { 6829, 10, -4 },
              { 3269, 10, -4 },
              { -10607, 10, -4 },
              { -3805, 10, -4 },
              { 3356, 10, -4 },
              { 8515, 10, -4 },
              { -2929, 10, -4 },
              { -4069, 10, -4 },
              { -7581, 10, -4 },
              { 2762, 10, -4 },
              { -9853, 10, -4 },
              { 10994, 10, -4 },
              { -10699, 10, -4 },
              { 965, 10, -3 },
              { -3817, 10, -4 },
              { 6439, 10, -4 },
              { -2808, 10, -4 },
              { 18038, 10, -4 },
              { 11137, 10, -4 },
              { -19833, 10, -4 },
              { 4557, 10, -4 },
              { 19433, 10, -4 },
              { -23596, 10, -4 },
              { 13484, 10, -4 },
              { 4764, 10, -4 },
              { -20715, 10, -4 },
              { 16745, 10, -4 },
              { -18673, 10, -4 },
              { 17698, 10, -4 },
              { -6478, 10, -4 },
              { 1191, 10, -3 },
              { -8181, 10, -4 },
              { 28897, 10, -4 },
              { 16623, 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 "002B756B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 731141, 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 { 50783, 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 {
                  "1100329 8 18194411206586699185",
                  "11112241 14 14464327049693851776",
                  "11578080 2 14611869132266143977",
                  "11640471 11 17627213577258515241",
                  "12788726 201 18339360880483988887",
                  "12954195 1 18193296272105689388",
                  "13027679 85 17905045107705615975",
                  "13132413 78 18050579735444352855",
                  "13140716 1 17975698603798757298",
                  "13681431 1 17406844350213765165",
                  "14081887 123 18195794396424707680",
                  "14178342 30 18335687357118770266",
                  "14787075 74 18272354374804282245",
                  "14817 1 14611147659290817933",
                  "14955137 171 17332545479095980059",
                  "15420108 30 17189514396441349867",
                  "15475509 84 17395608402778935483",
                  "16945 1 18262237840872753222",
                  "17138139 8 17839700938820680789",
                  "18981168 100 17987253156815008724",
                  "19591789 44 17400637126513860254",
                  "19765921 60 17771619062400780801",
                  "20510252 161 18339072804306249986",
                  "20600515 1 17552664824916094494",
                  "20775438 99 16180691059103996942",
                  "21524375 3 18128531561704458148",
                  "21731228 192 18265620887795714688",
                  "23419403 2 17627207281337495861",
                  "23558518 356 18411137991683223422",
                  "23559900 14 18047461512162973196",
                  "283562 15 18337946908784383346",
                  "31174 14 17327480025021746113",
                  "350125 39 18266752289413420507",
                  "35225 105 18196118648895924264",
                  "3729539 64 17257696255437641158",
                  "427121 178 17769975356999190137",
                  "4340502 62 18126009270005651385",
                  "474 4 17908420251820713873",
                  "495365 180 17760084021452544805",
                  "6438718 38 18059586826997792551",
                  "6992083 37 18040991830867827948",
                  "81228 2 18268729353164462589",
                  "9981440 41 17416944211129782314"
                }
              },
              {
                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 },
                  { 556, 10, -2 },
                  { 423, 10, -2 },
                  { 136, 10, -2 },
                  { 474, 10, -2 },
                  { 225, 10, -2 },
                  { -13, 10, -2 },
                  { -423, 10, -2 },
                  { -69, 10, -2 },
                  { -376, 10, -2 },
                  { -69, 10, -2 },
                  { -34, 10, -2 },
                  { -48, 10, -2 },
                  { -113, 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 { 91818, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 217, 10, 0 }
              }
            }
          }
        },
        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,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.57",
          "10 0.62",
          "11 0.1",
          "12 0.1",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.87",
          "20 -0.15",
          "21 -0.15",
          "25 0.4",
          "26 0.4",
          "27 0.37",
          "28 0.15",
          "29 0.15",
          "3 -0.6",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.73",
          "5 0.65",
          "6 -0.12",
          "7 -0.04",
          "8 0.44",
          "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 { 2, 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 {
          "10",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "1 4 donor",
          "5 4 6 7 8 10 rings",
          "6 11 12 15 16 17 18 rings",
          "6 9 13 14 19 20 21 rings",
          "7 2 3 5 6 7 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 8
    }
  }
}