PC-Compounds ::= {
  {
    id {
      id cid 6301
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        cl,
        cl,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        14
      },
      aid2 {
        9,
        12,
        7,
        21,
        6,
        10,
        6,
        8,
        9,
        7,
        12,
        11,
        15,
        13,
        11,
        14,
        16,
        13,
        17,
        18,
        19,
        20
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 12345, 10, -4 },
              { 36596, 10, -4 },
              { 8987, 10, -4 },
              { -14248, 10, -4 },
              { -1795, 10, -4 },
              { -2479, 10, -4 },
              { 9473, 10, -4 },
              { -13825, 10, -4 },
              { 10664, 10, -4 },
              { -25629, 10, -4 },
              { -25966, 10, -4 },
              { 21862, 10, -4 },
              { 22462, 10, -4 },
              { -38448, 10, -4 },
              { -14104, 10, -4 },
              { -35313, 10, -4 },
              { 32107, 10, -4 },
              { -36597, 10, -4 },
              { -44323, 10, -4 },
              { -44317, 10, -4 },
              { 18103, 10, -4 }
            },
            y {
              { 32807, 10, -4 },
              { -14712, 10, -4 },
              { -25868, 10, -4 },
              { -11587, 10, -4 },
              { 9045, 10, -4 },
              { -5045, 10, -4 },
              { -12182, 10, -4 },
              { 16234, 10, -4 },
              { 15544, 10, -4 },
              { -4276, 10, -4 },
              { 9521, 10, -4 },
              { -5723, 10, -4 },
              { 8157, 10, -4 },
              { -11916, 10, -4 },
              { 27093, 10, -4 },
              { 1502, 10, -3 },
              { 1319, 10, -3 },
              { -22708, 10, -4 },
              { -9497, 10, -4 },
              { -9505, 10, -4 },
              { -29268, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { 0, 10, 0 },
              { 6, 10, -4 },
              { 8914, 10, -4 },
              { -892, 10, -3 },
              { -1, 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 "0000189D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 380156, 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 { 20329, 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 {
                  "108231 29 18411139117254318154",
                  "10967382 1 18266741479017445252",
                  "11132069 177 18338792291607818698",
                  "11471102 20 18410288138425508543",
                  "11680986 33 18119534481577055570",
                  "12032990 46 18340209592108337694",
                  "12382932 28 18196649588510634080",
                  "12423570 1 11327356101747025600",
                  "13140716 1 18339356349699992224",
                  "13380535 76 17978505665632465080",
                  "13380536 305 18266748054701974852",
                  "13897977 150 18121779701616972085",
                  "14251717 144 18268142244400069263",
                  "15536298 74 18271806847798650872",
                  "16945 1 18410575136281846725",
                  "17990270 104 18409728465041640545",
                  "193761 8 17906453586458918310",
                  "19591789 44 17256819317161173128",
                  "200 152 18130775760069296047",
                  "20201158 50 18337107865395285263",
                  "20559304 39 18338236067372930576",
                  "20645477 70 18264761233476118503",
                  "20871998 22 18199759046064917262",
                  "21501502 16 18410581686334079793",
                  "221490 88 18263649626814300451",
                  "2334 1 18410575102222977100",
                  "23402539 116 18270108020792941430",
                  "23463225 33 18336264535892693442",
                  "23552423 10 18409167740134577013",
                  "241688 4 18266178327295584896",
                  "2748010 2 18411409592862130972",
                  "3312278 4 18266179413885140354",
                  "528886 8 18267297630032174042",
                  "54173680 148 17977946787286687986",
                  "5493415 88 18410852144424010913",
                  "7364860 26 18269274728328415096",
                  "7832392 63 18268711610897584649",
                  "81228 2 17906460926510820984",
                  "8809292 202 18187653517674919387"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 281, 10, 0 },
                  { 503, 10, -2 },
                  { 287, 10, -2 },
                  { 61, 10, -2 },
                  { 167, 10, -2 },
                  { 152, 10, -2 },
                  { 0, 10, 0 },
                  { -24, 10, -1 },
                  { 0, 10, 0 },
                  { -142, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -2 },
                  { 3, 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 { 597558, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1597, 10, -1 }
              }
            }
          }
        },
        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 {
          "17",
          "1 -0.18",
          "10 0.17",
          "11 -0.15",
          "12 0.18",
          "13 -0.15",
          "14 0.14",
          "15 0.15",
          "16 0.15",
          "17 0.15",
          "2 -0.18",
          "21 0.45",
          "3 -0.53",
          "4 -0.62",
          "6 0.31",
          "7 0.08",
          "8 -0.15",
          "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 { 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 3 donor",
          "1 4 acceptor",
          "6 4 5 6 8 10 11 rings",
          "6 5 6 7 9 12 13 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 3
    }
  }
}