PC-Compounds ::= {
  {
    id {
      id cid 54719647
    },
    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
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15
      },
      aid2 {
        8,
        24,
        7,
        4,
        6,
        7,
        5,
        9,
        8,
        11,
        14,
        16,
        17,
        10,
        10,
        12,
        18,
        19,
        13,
        20,
        13,
        21,
        22,
        15,
        23,
        25,
        26
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 25247, 10, -4 },
              { -21081, 10, -4 },
              { -9812, 10, -4 },
              { 258, 10, -3 },
              { 14306, 10, -4 },
              { -2191, 10, -3 },
              { -10733, 10, -4 },
              { 13493, 10, -4 },
              { 3261, 10, -4 },
              { 1814, 10, -4 },
              { 2628, 10, -3 },
              { 15267, 10, -4 },
              { 26755, 10, -4 },
              { -2668, 10, -3 },
              { -38788, 10, -4 },
              { -19955, 10, -4 },
              { -29617, 10, -4 },
              { -5284, 10, -4 },
              { 1111, 10, -4 },
              { 35468, 10, -4 },
              { 15617, 10, -4 },
              { 36118, 10, -4 },
              { -20203, 10, -4 },
              { 23297, 10, -4 },
              { -41717, 10, -4 },
              { -45947, 10, -4 }
            },
            y {
              { 2319, 10, -3 },
              { 22248, 10, -4 },
              { 1828, 10, -4 },
              { -5232, 10, -4 },
              { 1931, 10, -4 },
              { -5671, 10, -4 },
              { 15654, 10, -4 },
              { 16568, 10, -4 },
              { -19224, 10, -4 },
              { 22881, 10, -4 },
              { -5169, 10, -4 },
              { -26057, 10, -4 },
              { -19043, 10, -4 },
              { -12826, 10, -4 },
              { -11077, 10, -4 },
              { -12586, 10, -4 },
              { 1204, 10, -4 },
              { -25309, 10, -4 },
              { 33663, 10, -4 },
              { 4, 10, -3 },
              { -36851, 10, -4 },
              { -24329, 10, -4 },
              { -20063, 10, -4 },
              { 327, 10, -2 },
              { -16641, 10, -4 },
              { -4117, 10, -4 }
            },
            z {
              { -4711, 10, -4 },
              { 364, 10, -3 },
              { 4209, 10, -4 },
              { 2574, 10, -4 },
              { -624, 10, -4 },
              { 7497, 10, -4 },
              { 2595, 10, -4 },
              { -1902, 10, -4 },
              { 3951, 10, -4 },
              { -534, 10, -4 },
              { -2654, 10, -4 },
              { 2063, 10, -4 },
              { -1287, 10, -4 },
              { -4701, 10, -4 },
              { -10116, 10, -4 },
              { 15763, 10, -4 },
              { 1118, 10, -3 },
              { 6712, 10, -4 },
              { -1569, 10, -4 },
              { -5257, 10, -4 },
              { 3207, 10, -4 },
              { -2816, 10, -4 },
              { -9558, 10, -4 },
              { -5337, 10, -4 },
              { -18953, 10, -4 },
              { -5886, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342F49F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 414349, 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 { 25394, 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 {
                  "10756046 5 18410291372272476429",
                  "10967382 1 18266180728060840826",
                  "11206711 2 18335430023367240374",
                  "11578080 2 17559933525105926033",
                  "12202030 40 16557913286344900022",
                  "13140716 1 18337961082197429632",
                  "13380535 76 18122062271942043178",
                  "14178342 30 18267853987284629936",
                  "14251711 518 17902796262629178403",
                  "14251717 144 18339072821586482511",
                  "14617773 55 18059308616307074873",
                  "15001771 113 18339640027773158397",
                  "16945 1 18337120050228021186",
                  "193761 8 18337958895837496968",
                  "20645476 183 16741191905981145030",
                  "20645477 70 18340481274955499607",
                  "20871998 184 17836654019789581339",
                  "21501502 16 18410860923379621640",
                  "21634736 98 18412260631704366943",
                  "22112679 90 17846791714866728859",
                  "2334 1 18409738378005819552",
                  "23388829 49 18412536617849880114",
                  "23419403 2 17254771747258421424",
                  "23552423 10 18409172095004509905",
                  "23559900 14 17765434245877445086",
                  "238 59 17544710928163436063",
                  "25 1 18119521283385258423",
                  "257057 1 18120077399734702730",
                  "2748010 2 18408610253326997024",
                  "34934 24 17974850566843132466",
                  "63268167 104 18196655309575948667",
                  "6338986 31 18267287768924912495",
                  "6992083 37 17910123408121510761",
                  "7364860 26 18341891917723030720",
                  "7832392 63 18195249901518320217",
                  "81228 2 17978223868427673571"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 29197, 10, -2 },
                  { 462, 10, -2 },
                  { 311, 10, -2 },
                  { 79, 10, -2 },
                  { 28, 10, -1 },
                  { 77, 10, -2 },
                  { 3, 10, -2 },
                  { -178, 10, -2 },
                  { 121, 10, -2 },
                  { -108, 10, -2 },
                  { 2, 10, -2 },
                  { 34, 10, -2 },
                  { -11, 10, -2 },
                  { -65, 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 { 625817, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1605, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            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 {
          "24",
          "1 -0.53",
          "10 -0.14",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.29",
          "15 -0.3",
          "18 0.15",
          "19 0.15",
          "2 -0.57",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.45",
          "25 0.15",
          "26 0.15",
          "3 -0.48",
          "4 0.12",
          "5 0.03",
          "6 0.44",
          "7 0.62",
          "8 0.05",
          "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 { 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 {
          "5",
          "1 1 donor",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "6 3 4 5 7 8 10 rings",
          "6 4 5 9 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 3
    }
  }
}