PC-Compounds ::= {
  {
    id {
      id cid 54686436
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13
      },
      aid2 {
        6,
        22,
        7,
        4,
        7,
        11,
        5,
        8,
        6,
        9,
        10,
        10,
        12,
        14,
        13,
        15,
        16,
        17,
        18,
        19,
        13,
        20,
        21
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -193, 10, -4 },
              { -33023, 10, -4 },
              { -10751, 10, -4 },
              { 3109, 10, -4 },
              { 6643, 10, -4 },
              { -4099, 10, -4 },
              { -20979, 10, -4 },
              { 13299, 10, -4 },
              { 2026, 10, -3 },
              { -16912, 10, -4 },
              { -14318, 10, -4 },
              { 26744, 10, -4 },
              { 30221, 10, -4 },
              { 11077, 10, -4 },
              { 23317, 10, -4 },
              { -24892, 10, -4 },
              { -10318, 10, -4 },
              { -10341, 10, -4 },
              { -25168, 10, -4 },
              { 3447, 10, -3 },
              { 40679, 10, -4 },
              { -8197, 10, -4 }
            },
            y {
              { 29974, 10, -4 },
              { -3768, 10, -4 },
              { -1069, 10, -3 },
              { -6955, 10, -4 },
              { 6703, 10, -4 },
              { 1676, 10, -3 },
              { -1209, 10, -4 },
              { -16666, 10, -4 },
              { 10208, 10, -4 },
              { 13035, 10, -4 },
              { -24856, 10, -4 },
              { -1298, 10, -3 },
              { 444, 10, -4 },
              { -27298, 10, -4 },
              { 20645, 10, -4 },
              { 20393, 10, -4 },
              { -29564, 10, -4 },
              { -29688, 10, -4 },
              { -26241, 10, -4 },
              { -20612, 10, -4 },
              { 336, 10, -3 },
              { 35504, 10, -4 }
            },
            z {
              { 386, 10, -4 },
              { -465, 10, -4 },
              { 141, 10, -4 },
              { 196, 10, -4 },
              { 7, 10, -3 },
              { 182, 10, -4 },
              { -179, 10, -4 },
              { 22, 10, -3 },
              { -346, 10, -4 },
              { -73, 10, -4 },
              { 249, 10, -4 },
              { -23, 10, -4 },
              { -358, 10, -4 },
              { 367, 10, -4 },
              { -585, 10, -4 },
              { -101, 10, -4 },
              { 9282, 10, -4 },
              { -873, 10, -3 },
              { 276, 10, -4 },
              { -2, 10, -3 },
              { -613, 10, -4 },
              { 385, 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 "034272E400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 373944, 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 { 2032, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10967382 1 18338799017157325922",
                  "11206711 2 18265337192289094892",
                  "12032990 46 18410300206888380515",
                  "12382932 28 18339920519234052522",
                  "12423570 1 17125659610276602198",
                  "12524768 44 18342462534103703462",
                  "13140716 1 18050567644689473881",
                  "14648413 74 18048033261982040753",
                  "16945 1 18410575106190695392",
                  "193761 8 17762337315771690023",
                  "20201158 50 18409164419855935758",
                  "20510252 161 18199746947247403256",
                  "20588541 1 18411984680044886630",
                  "20871998 184 18201154334746618598",
                  "21501502 16 18267026050971330088",
                  "2334 1 18050287269287603106",
                  "23402539 116 18270948077419450119",
                  "23463225 33 18408886222097326122",
                  "23552423 10 18261116227411434366",
                  "23559900 14 18342741776847075894",
                  "241688 4 18410573976598589608",
                  "2748010 2 18338234838985819317",
                  "2897 32 18192151490747016462",
                  "5084963 1 17986385594748438218",
                  "528886 8 18411695530162143218",
                  "53812653 166 18127126592239863688",
                  "66348 1 18411982498259399130",
                  "7364860 26 17981327003699964681",
                  "8809292 202 18334299781491580674"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 25081, 10, -2 },
                  { 394, 10, -2 },
                  { 26, 10, -1 },
                  { 6, 10, -1 },
                  { 35, 10, -2 },
                  { 48, 10, -2 },
                  { 0, 10, 0 },
                  { -88, 10, -2 },
                  { -7, 10, -2 },
                  { -54, 10, -2 },
                  { 4, 10, -2 },
                  { 3, 10, -2 },
                  { -1, 10, -2 },
                  { -1, 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 { 543666, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1375, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            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 {
          "19",
          "1 -0.53",
          "10 -0.14",
          "11 0.3",
          "12 -0.15",
          "13 -0.15",
          "14 0.15",
          "15 0.15",
          "16 0.15",
          "2 -0.57",
          "20 0.15",
          "21 0.15",
          "22 0.45",
          "3 -0.48",
          "4 0.12",
          "5 0.03",
          "6 0.05",
          "7 0.62",
          "8 -0.15",
          "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 { 0, 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 donor",
          "1 2 acceptor",
          "6 3 4 5 6 7 10 rings",
          "6 4 5 8 9 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      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
    }
  }
}