PC-Compounds ::= {
  {
    id {
      id cid 6292
    },
    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
      },
      element {
        o,
        n,
        n,
        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,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19
      },
      aid2 {
        7,
        4,
        5,
        7,
        5,
        9,
        8,
        10,
        12,
        7,
        9,
        11,
        13,
        15,
        14,
        16,
        20,
        18,
        21,
        22,
        23,
        24,
        17,
        25,
        19,
        26,
        27,
        28,
        29,
        17,
        30,
        31,
        19,
        32,
        33
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -126, 10, -3 },
              { 3735, 10, -4 },
              { -14155, 10, -4 },
              { 17883, 10, -4 },
              { -1498, 10, -4 },
              { -19239, 10, -4 },
              { -4785, 10, -4 },
              { 24778, 10, -4 },
              { -23289, 10, -4 },
              { 24533, 10, -4 },
              { -28656, 10, -4 },
              { 7681, 10, -4 },
              { 38506, 10, -4 },
              { -36948, 10, -4 },
              { 17816, 10, -4 },
              { 38261, 10, -4 },
              { 45248, 10, -4 },
              { -4223, 10, -3 },
              { -4638, 10, -3 },
              { 1918, 10, -3 },
              { -25627, 10, -4 },
              { 15049, 10, -4 },
              { 12921, 10, -4 },
              { 1981, 10, -4 },
              { 44107, 10, -4 },
              { -40336, 10, -4 },
              { 13245, 10, -4 },
              { 24745, 10, -4 },
              { 10091, 10, -4 },
              { 43511, 10, -4 },
              { 55937, 10, -4 },
              { -49567, 10, -4 },
              { -56954, 10, -4 }
            },
            y {
              { -20643, 10, -4 },
              { 2377, 10, -4 },
              { 17999, 10, -4 },
              { -15, 10, -3 },
              { 15323, 10, -4 },
              { -59, 10, -2 },
              { -8872, 10, -4 },
              { -1394, 10, -4 },
              { 7415, 10, -4 },
              { -1337, 10, -4 },
              { -16258, 10, -4 },
              { 27299, 10, -4 },
              { -3861, 10, -4 },
              { 10285, 10, -4 },
              { -151, 10, -4 },
              { -3803, 10, -4 },
              { -5066, 10, -4 },
              { -13263, 10, -4 },
              { -1, 10, -4 },
              { -37, 10, -3 },
              { -26669, 10, -4 },
              { 27325, 10, -4 },
              { 26829, 10, -4 },
              { 36625, 10, -4 },
              { -4871, 10, -4 },
              { 20596, 10, -4 },
              { 9739, 10, -4 },
              { -1409, 10, -4 },
              { -7841, 10, -4 },
              { -474, 10, -3 },
              { -6987, 10, -4 },
              { -21271, 10, -4 },
              { 2341, 10, -4 }
            },
            z {
              { 2085, 10, -4 },
              { 1926, 10, -4 },
              { 527, 10, -4 },
              { 186, 10, -3 },
              { 1536, 10, -4 },
              { 1111, 10, -4 },
              { 1956, 10, -4 },
              { -10145, 10, -4 },
              { 183, 10, -4 },
              { 14012, 10, -4 },
              { 984, 10, -4 },
              { 2914, 10, -4 },
              { -10001, 10, -4 },
              { -873, 10, -4 },
              { -23309, 10, -4 },
              { 14157, 10, -4 },
              { 2151, 10, -4 },
              { -66, 10, -4 },
              { -1007, 10, -4 },
              { 2342, 10, -3 },
              { 1666, 10, -4 },
              { -5159, 10, -4 },
              { 125, 10, -2 },
              { 2476, 10, -4 },
              { -1926, 10, -3 },
              { -1565, 10, -4 },
              { -24358, 10, -4 },
              { -31703, 10, -4 },
              { -24325, 10, -4 },
              { 23619, 10, -4 },
              { 2267, 10, -4 },
              { -169, 10, -4 },
              { -1825, 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 "0000189400000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 806809, 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 { 20326, 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 {
                  "10062212 137 18187081758912125419",
                  "11132069 177 18412262813858638545",
                  "11543360 7 15864073225647054443",
                  "12236239 1 17748827393527072218",
                  "12553582 1 18408608050272317073",
                  "13134695 92 15719393928050421926",
                  "13140716 1 18338801234046305345",
                  "13538477 17 17967537908296289778",
                  "13862211 1 18410285930849787267",
                  "14115302 16 17822296815754801786",
                  "14252887 29 17632302263147768726",
                  "14289901 80 15626221295279625835",
                  "14386348 63 17989210330187881518",
                  "15196674 1 18410572933306664777",
                  "15375358 24 17917709080696777237",
                  "15536298 74 18269833275724067457",
                  "15848700 24 18272085015291782581",
                  "16752209 62 18334293149882298755",
                  "16945 1 18411141303619622345",
                  "17804303 29 18410009966289340905",
                  "18186145 218 18114456855454909885",
                  "19141452 34 17704071832932784927",
                  "19862831 5 17967258597835266742",
                  "200 152 16732982007480800216",
                  "20028762 73 18057605572060939551",
                  "20233049 118 18260830405769636156",
                  "20279233 1 17775005682578088511",
                  "204376 136 15841259450403067878",
                  "20600515 1 18341610434204287136",
                  "20645476 183 17531257200421741435",
                  "20905425 154 18054229830190701606",
                  "21033648 29 17060044931049575219",
                  "21267235 1 18409736183736447803",
                  "22854114 59 16415476056244939786",
                  "23184049 29 18121777506751735259",
                  "232386 152 18335701667132044780",
                  "2334 1 18122343747056124793",
                  "23402539 116 18343293765036590630",
                  "23532345 42 18343860035105168184",
                  "23557571 272 18130514020124711276",
                  "23559900 14 18342743966847977766",
                  "2748010 2 18193553591896137361",
                  "296302 2 15697997457163811523",
                  "3286 77 18261385715313841591",
                  "335352 9 18410854352823373117",
                  "4340502 62 15123507042925299319",
                  "43471831 8 18262794051838169842",
                  "474 4 13685140229615721066",
                  "5104073 3 18268153226989823771",
                  "5902787 121 18410291453660446993",
                  "69090 78 17346590893947527719",
                  "7364860 26 18055916734378182272",
                  "7495541 125 17749682895283329921",
                  "77492 1 17676492713868770312",
                  "81228 2 18056781848118196000",
                  "8272917 22 14548750473124911677",
                  "9709674 26 18122341547932519131"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 37518, 10, -2 },
                  { 835, 10, -2 },
                  { 187, 10, -2 },
                  { 125, 10, -2 },
                  { 167, 10, -2 },
                  { 87, 10, -2 },
                  { 49, 10, -2 },
                  { -225, 10, -2 },
                  { -28, 10, -2 },
                  { 94, 10, -2 },
                  { -2, 10, -1 },
                  { -157, 10, -2 },
                  { -1, 10, -1 },
                  { 4, 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 { 827344, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2021, 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 {
              2,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 0.06",
          "13 -0.15",
          "14 -0.15",
          "15 0.14",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.24",
          "20 0.15",
          "21 0.15",
          "25 0.15",
          "26 0.15",
          "3 -0.63",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 0.12",
          "5 0.45",
          "6 0.09",
          "7 0.54",
          "8 -0.14",
          "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 { 1, 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 {
          "4",
          "1 1 acceptor",
          "6 2 3 5 6 7 9 rings",
          "6 4 8 10 13 16 17 rings",
          "6 6 9 11 14 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}