PC-Compounds ::= {
  {
    id {
      id cid 5280953
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        12,
        16,
        6,
        7,
        17,
        8,
        14,
        5,
        7,
        9,
        6,
        11,
        8,
        10,
        15,
        13,
        18,
        12,
        19,
        14,
        20,
        13,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -43272, 10, -4 },
              { 4095, 10, -4 },
              { 38504, 10, -4 },
              { -2638, 10, -4 },
              { 11668, 10, -4 },
              { 15546, 10, -4 },
              { -7067, 10, -4 },
              { 28897, 10, -4 },
              { -12248, 10, -4 },
              { -20634, 10, -4 },
              { 21666, 10, -4 },
              { -29959, 10, -4 },
              { -25852, 10, -4 },
              { 34785, 10, -4 },
              { 33363, 10, -4 },
              { -46854, 10, -4 },
              { 3882, 10, -4 },
              { -92, 10, -2 },
              { -23197, 10, -4 },
              { 19366, 10, -4 },
              { -33234, 10, -4 },
              { 43017, 10, -4 },
              { 44288, 10, -4 },
              { 29612, 10, -4 },
              { 29636, 10, -4 },
              { -4344, 10, -3 },
              { -57794, 10, -4 },
              { -43446, 10, -4 }
            },
            y {
              { 1149, 10, -4 },
              { 13213, 10, -4 },
              { -73, 10, -4 },
              { -8053, 10, -4 },
              { -7768, 10, -4 },
              { 5626, 10, -4 },
              { 5181, 10, -4 },
              { 9453, 10, -4 },
              { -18383, 10, -4 },
              { 862, 10, -3 },
              { -17618, 10, -4 },
              { -1789, 10, -4 },
              { -15097, 10, -4 },
              { -13073, 10, -4 },
              { 23663, 10, -4 },
              { 14949, 10, -4 },
              { 23317, 10, -4 },
              { -2881, 10, -3 },
              { 19141, 10, -4 },
              { -28211, 10, -4 },
              { -2308, 10, -3 },
              { -20155, 10, -4 },
              { 24366, 10, -4 },
              { 28818, 10, -4 },
              { 2881, 10, -3 },
              { 2, 10, 0 },
              { 15443, 10, -4 },
              { 20007, 10, -4 }
            },
            z {
              { 6, 10, -4 },
              { -8, 10, -4 },
              { 11, 10, -4 },
              { -7, 10, -4 },
              { -4, 10, -4 },
              { -8, 10, -4 },
              { -5, 10, -4 },
              { -2, 10, -4 },
              { -1, 10, -3 },
              { 0, 10, 0 },
              { 5, 10, -4 },
              { 2, 10, -4 },
              { -4, 10, -4 },
              { 13, 10, -4 },
              { -2, 10, -4 },
              { 13, 10, -4 },
              { -8, 10, -4 },
              { -13, 10, -4 },
              { 3, 10, -4 },
              { 9, 10, -4 },
              { -5, 10, -4 },
              { 23, 10, -4 },
              { -18, 10, -4 },
              { -8898, 10, -4 },
              { 8908, 10, -4 },
              { 9112, 10, -4 },
              { 16, 10, -4 },
              { -9086, 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 "005094B900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 44735, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35706, 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 17257934793731988903",
                  "10608611 8 18409727391284180572",
                  "10967382 1 18410575067678440518",
                  "11132069 177 18411694413444038672",
                  "11471102 20 18411134714807286078",
                  "12251169 10 18410570665558605730",
                  "13140716 1 18408599279706648658",
                  "13380535 76 18412263938908461727",
                  "13675066 3 18113624490840365849",
                  "14144814 61 18411138038916872347",
                  "14325111 11 18410574023816725793",
                  "14415576 193 18409732897717045396",
                  "14897335 6 18411979195397887007",
                  "15196674 1 18410855485982569479",
                  "15219456 202 18409451426745151562",
                  "15442244 35 18267868289647076954",
                  "15536298 74 18341895207900100910",
                  "16945 1 18338797806266874182",
                  "18186145 218 17822005410813780750",
                  "19591789 44 15532791029238464510",
                  "200 152 17917706894590182383",
                  "20645477 70 18343021073088827743",
                  "21267235 1 18411146830720539655",
                  "21452121 103 18342728650926210456",
                  "21501502 16 18339637948887849750",
                  "221490 88 18336836380802824466",
                  "2334 1 18338799051860092074",
                  "23402539 116 18201709622889866429",
                  "23402655 69 18342455928475501405",
                  "23463225 33 18410011035541064142",
                  "23559900 14 18342736295925766386",
                  "2748010 2 18337957899726740262",
                  "335352 9 18338516335537651990",
                  "34934 24 18412256255385639690",
                  "474 4 17749956694789914380",
                  "495365 180 17631998819524024632",
                  "5104073 3 18408885165429877227",
                  "69090 78 18412821378750969799",
                  "7364860 26 18342176670303152574",
                  "77779 3 18410294726705016787",
                  "8809292 202 18333455356345112458",
                  "9709674 26 18411986879095055279"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 31344, 10, -2 },
                  { 774, 10, -2 },
                  { 212, 10, -2 },
                  { 6, 10, -1 },
                  { 38, 10, -1 },
                  { 2, 10, -1 },
                  { 0, 10, 0 },
                  { 241, 10, -2 },
                  { 0, 10, 0 },
                  { -84, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 700964, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1688, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 0.08",
          "13 -0.15",
          "14 0.16",
          "15 0.14",
          "16 0.28",
          "17 0.27",
          "18 0.15",
          "19 0.15",
          "2 0.03",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "3 -0.62",
          "6 -0.15",
          "7 -0.15",
          "8 0.17",
          "9 -0.15"
        }
      },
      {
        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 {
          "7",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 3 acceptor",
          "5 2 4 5 6 7 rings",
          "6 3 5 6 8 11 14 rings",
          "6 4 7 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}