PC-Compounds ::= {
  {
    id {
      id cid 44224686
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        8,
        4,
        7,
        8,
        9,
        10,
        5,
        6,
        21,
        6,
        22,
        23,
        24,
        25,
        9,
        11,
        10,
        12,
        13,
        14,
        26,
        15,
        27,
        16,
        17,
        15,
        28,
        29,
        18,
        30,
        19,
        31,
        20,
        32,
        20,
        33,
        34
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 7211, 10, -4 },
              { -13218, 10, -4 },
              { 2157, 10, -4 },
              { -21101, 10, -4 },
              { -1916, 10, -3 },
              { -3177, 10, -3 },
              { -19716, 10, -4 },
              { 691, 10, -4 },
              { -11808, 10, -4 },
              { 8227, 10, -4 },
              { -33702, 10, -4 },
              { -17939, 10, -4 },
              { 23015, 10, -4 },
              { -39697, 10, -4 },
              { -31818, 10, -4 },
              { 29359, 10, -4 },
              { 30596, 10, -4 },
              { 43286, 10, -4 },
              { 44521, 10, -4 },
              { 50867, 10, -4 },
              { -23115, 10, -4 },
              { -1978, 10, -3 },
              { -12183, 10, -4 },
              { -33107, 10, -4 },
              { -40863, 10, -4 },
              { -40387, 10, -4 },
              { -11863, 10, -4 },
              { -50522, 10, -4 },
              { -36452, 10, -4 },
              { 23573, 10, -4 },
              { 25778, 10, -4 },
              { 48226, 10, -4 },
              { 50426, 10, -4 },
              { 6171, 10, -3 }
            },
            y {
              { 20381, 10, -4 },
              { 9545, 10, -4 },
              { -13772, 10, -4 },
              { 21545, 10, -4 },
              { 33784, 10, -4 },
              { 25741, 10, -4 },
              { -2939, 10, -4 },
              { 10344, 10, -4 },
              { -14322, 10, -4 },
              { -247, 10, -3 },
              { -4222, 10, -4 },
              { -26789, 10, -4 },
              { -2235, 10, -4 },
              { -16681, 10, -4 },
              { -27976, 10, -4 },
              { 5766, 10, -4 },
              { -10029, 10, -4 },
              { 5973, 10, -4 },
              { -9823, 10, -4 },
              { -1821, 10, -4 },
              { 23199, 10, -4 },
              { 43436, 10, -4 },
              { 33391, 10, -4 },
              { 20421, 10, -4 },
              { 30034, 10, -4 },
              { 4084, 10, -4 },
              { -35685, 10, -4 },
              { -17565, 10, -4 },
              { -37684, 10, -4 },
              { 11844, 10, -4 },
              { -16285, 10, -4 },
              { 12193, 10, -4 },
              { -15886, 10, -4 },
              { -1662, 10, -4 }
            },
            z {
              { -6176, 10, -4 },
              { -3181, 10, -4 },
              { 1072, 10, -4 },
              { -5404, 10, -4 },
              { 3059, 10, -4 },
              { 4279, 10, -4 },
              { -1099, 10, -4 },
              { -3536, 10, -4 },
              { 802, 10, -4 },
              { -655, 10, -4 },
              { -1032, 10, -4 },
              { 2715, 10, -4 },
              { 153, 10, -4 },
              { 889, 10, -4 },
              { 2752, 10, -4 },
              { 9655, 10, -4 },
              { -8583, 10, -4 },
              { 10422, 10, -4 },
              { -7818, 10, -4 },
              { 1685, 10, -4 },
              { -15948, 10, -4 },
              { -1816, 10, -4 },
              { 11335, 10, -4 },
              { 13622, 10, -4 },
              { 246, 10, -4 },
              { -2957, 10, -4 },
              { 4221, 10, -4 },
              { 8, 10, -2 },
              { 4222, 10, -4 },
              { 16564, 10, -4 },
              { -16053, 10, -4 },
              { 17829, 10, -4 },
              { -14624, 10, -4 },
              { 2282, 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 "02A2D0AE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 662541, 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 { 25401, 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 {
                  "10319926 262 18268409297414579978",
                  "10411042 1 18193841676664577379",
                  "10493431 412 18195534692711527993",
                  "10608611 8 18271801316065500464",
                  "10616163 171 18410013221648178614",
                  "10646746 165 18340484483168845122",
                  "10967382 1 17761214719032275743",
                  "1100329 8 18410579479085328385",
                  "11405975 8 18268709420812189586",
                  "11646440 116 18340494452236501403",
                  "116883 192 18339084885970106558",
                  "11833330 49 18334855052016855897",
                  "12107183 9 17830161417061248786",
                  "12173636 292 18194117421848544717",
                  "12236239 1 17240478118284352010",
                  "12390115 104 18127988407535119425",
                  "12403259 415 17989483035743330464",
                  "12500047 106 18266739087031826372",
                  "12553582 1 18193573361240431775",
                  "12788726 201 18262246628248870088",
                  "13140716 1 18191874637413748363",
                  "13544592 145 17983587312355449766",
                  "138480 1 16176506738944281617",
                  "14081887 123 18339629114197956170",
                  "14178342 30 18335128761972017154",
                  "14790565 3 17763192336455557520",
                  "15099037 37 18412259553825551566",
                  "15961568 22 18191583275792230436",
                  "16752209 62 18260819393705649611",
                  "16945 1 18408608071610042383",
                  "17357779 13 18340188795786701807",
                  "17804303 29 18411983593433835664",
                  "1813 80 17676767685916959102",
                  "18915476 22 16844457028770751566",
                  "19049666 15 18200593592765206666",
                  "19141452 34 18130509759612566991",
                  "19591789 44 17689441481614519773",
                  "200 152 15068611700157740150",
                  "20510252 161 18342454829037739793",
                  "21029758 11 18267014136990754295",
                  "21033648 29 17631999906551593000",
                  "21041028 32 18191599746859220803",
                  "21065198 57 18341330007721491586",
                  "21065201 7 18410854326963969882",
                  "21267235 1 18263088863057527907",
                  "22182937 141 18200597981958325369",
                  "22224240 67 18198634225118402777",
                  "22943178 12 18202280269609272318",
                  "2297311 6 18338526329942523214",
                  "23184049 29 18336828713811226589",
                  "2334 1 17903642126679068983",
                  "23402539 116 18342730858497293367",
                  "23557571 272 18343028774576748852",
                  "23559900 14 18198062483287369622",
                  "23845131 108 17835254346452927177",
                  "2748010 2 18048045069063369815",
                  "283562 15 18410288104134705747",
                  "3091708 16 9131314863648253305",
                  "335352 9 18408603695476224567",
                  "4214541 1 18411136901304283792",
                  "474 4 16589445287824527124",
                  "5104073 3 18341323410815210650",
                  "6049 1 18202563990759050320",
                  "7364860 26 17546166767446958633",
                  "81228 2 18261116287393270579",
                  "84936 182 17333925357488238865",
                  "9709674 26 18271808978144881446"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39576, 10, -2 },
                  { 862, 10, -2 },
                  { 329, 10, -2 },
                  { 84, 10, -2 },
                  { 875, 10, -2 },
                  { 127, 10, -2 },
                  { 4, 10, -2 },
                  { -187, 10, -2 },
                  { 69, 10, -2 },
                  { -483, 10, -2 },
                  { 23, 10, -2 },
                  { 55, 10, -2 },
                  { 7, 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 { 87589, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2106, 10, -1 }
              }
            }
          }
        },
        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,
              2,
              3
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.36",
          "11 -0.15",
          "12 -0.15",
          "13 0.09",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.33",
          "20 -0.15",
          "21 0.1",
          "22 0.1",
          "23 0.1",
          "24 0.1",
          "25 0.1",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.63",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 0.05",
          "5 -0.2",
          "6 -0.2",
          "7 0.12",
          "8 0.63",
          "9 0.18"
        }
      },
      {
        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 { 26, 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 {
          "5",
          "1 1 acceptor",
          "1 3 acceptor",
          "6 13 16 17 18 19 20 rings",
          "6 2 3 7 8 9 10 rings",
          "6 7 9 11 12 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 1
    }
  }
}