PC-Compounds ::= {
  {
    id {
      id cid 20230336
    },
    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
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        7,
        10,
        8,
        24,
        10,
        5,
        7,
        8,
        6,
        9,
        10,
        12,
        11,
        13,
        15,
        16,
        17,
        14,
        18,
        19,
        20,
        21,
        14,
        22,
        23
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        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,
          23,
          24
        },
        conformers {
          {
            x {
              { -8221, 10, -4 },
              { 21074, 10, -4 },
              { -3085, 10, -3 },
              { 5463, 10, -4 },
              { -6853, 10, -4 },
              { -18877, 10, -4 },
              { 4345, 10, -4 },
              { 18432, 10, -4 },
              { -576, 10, -3 },
              { -20002, 10, -4 },
              { 15476, 10, -4 },
              { -32148, 10, -4 },
              { 29701, 10, -4 },
              { 28221, 10, -4 },
              { -1423, 10, -4 },
              { 293, 10, -4 },
              { -15336, 10, -4 },
              { 14246, 10, -4 },
              { -31561, 10, -4 },
              { -35859, 10, -4 },
              { -39689, 10, -4 },
              { 39739, 10, -4 },
              { 36971, 10, -4 },
              { 30676, 10, -4 }
            },
            y {
              { 17204, 10, -4 },
              { -21664, 10, -4 },
              { 15672, 10, -4 },
              { -2911, 10, -4 },
              { -11073, 10, -4 },
              { -4939, 10, -4 },
              { 1096, 10, -3 },
              { -8281, 10, -4 },
              { -26112, 10, -4 },
              { 9933, 10, -4 },
              { 19408, 10, -4 },
              { -12096, 10, -4 },
              { 29, 10, -4 },
              { 1387, 10, -3 },
              { -30195, 10, -4 },
              { -29103, 10, -4 },
              { -31162, 10, -4 },
              { 30198, 10, -4 },
              { -21521, 10, -4 },
              { -1408, 10, -3 },
              { -6178, 10, -4 },
              { -4146, 10, -4 },
              { 20298, 10, -4 },
              { -2318, 10, -3 }
            },
            z {
              { -157, 10, -4 },
              { 44, 10, -3 },
              { -138, 10, -4 },
              { -89, 10, -4 },
              { -144, 10, -4 },
              { 147, 10, -4 },
              { -111, 10, -4 },
              { 9, 10, -3 },
              { -961, 10, -4 },
              { -19, 10, -4 },
              { -57, 10, -4 },
              { 781, 10, -4 },
              { 153, 10, -4 },
              { 64, 10, -4 },
              { 8226, 10, -4 },
              { -9588, 10, -4 },
              { -2447, 10, -4 },
              { -91, 10, -4 },
              { 6299, 10, -4 },
              { -9322, 10, -4 },
              { 6082, 10, -4 },
              { 311, 10, -4 },
              { 121, 10, -4 },
              { 543, 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 "0134B0C000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 484851, 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 { 20323, 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 {
                  "10608611 8 18410853291207081305",
                  "10967382 1 18338517555128853163",
                  "11471102 20 18338512062071377591",
                  "12382932 28 18412538804135946608",
                  "13140716 1 18339080363379963731",
                  "13380535 21 18337685151770088620",
                  "13380535 76 18338230582747198826",
                  "13897977 150 18338232670143424813",
                  "14144814 61 18410292540244812456",
                  "14325111 11 18410575089084958561",
                  "15442244 35 18267303127521793074",
                  "15775835 57 18335709312168823189",
                  "16945 1 18266739267066894924",
                  "17844478 74 18115317803103059187",
                  "17990270 104 18410293588459607594",
                  "193761 8 18410573998084072646",
                  "19973954 147 18410857642019079417",
                  "20510252 161 18272655696350270145",
                  "20588541 1 18194404613373731611",
                  "21501502 16 18410011035203324073",
                  "2334 1 18410573980898681871",
                  "23402539 116 18198049473092750423",
                  "23463225 33 18336544911067613034",
                  "23552423 10 18334859419745057062",
                  "23559900 14 18343312475022122508",
                  "241688 4 16682320608923996283",
                  "2748010 2 18410012100392130415",
                  "2897 32 18409449206362948148",
                  "528886 8 18339073800564524537",
                  "53812653 166 18342172263197514000",
                  "63268167 104 18339928116804404264",
                  "7364860 26 18342738494822271934"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 27051, 10, -2 },
                  { 46, 10, -1 },
                  { 252, 10, -2 },
                  { 6, 10, -1 },
                  { 56, 10, -2 },
                  { 64, 10, -2 },
                  { 0, 10, 0 },
                  { -58, 10, -2 },
                  { 8, 10, -2 },
                  { 17, 10, -2 },
                  { -3, 10, -2 },
                  { -1, 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 { 587686, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 148, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 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 {
          "18",
          "1 -0.23",
          "10 0.71",
          "11 -0.15",
          "12 0.14",
          "13 -0.15",
          "14 -0.15",
          "18 0.15",
          "2 -0.53",
          "22 0.15",
          "23 0.15",
          "24 0.45",
          "3 -0.57",
          "4 0.03",
          "5 -0.17",
          "6 -0.12",
          "7 0.08",
          "8 0.08",
          "9 0.14"
        }
      },
      {
        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 2 donor",
          "1 3 acceptor",
          "6 1 4 5 6 7 10 rings",
          "6 4 7 8 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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 6
    }
  }
}