PC-Compounds ::= {
  {
    id {
      id cid 53223365
    },
    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 {
        f,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        18,
        18,
        18
      },
      aid2 {
        9,
        10,
        18,
        17,
        28,
        17,
        7,
        16,
        7,
        8,
        9,
        11,
        10,
        19,
        12,
        13,
        14,
        20,
        13,
        21,
        22,
        15,
        23,
        16,
        17,
        24,
        25,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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 {
              { -7922, 10, -4 },
              { -41161, 10, -4 },
              { 50708, 10, -4 },
              { 52317, 10, -4 },
              { 10517, 10, -4 },
              { -10585, 10, -4 },
              { 3751, 10, -4 },
              { -19061, 10, -4 },
              { -15936, 10, -4 },
              { -32886, 10, -4 },
              { 9744, 10, -4 },
              { -29762, 10, -4 },
              { -38236, 10, -4 },
              { 23568, 10, -4 },
              { 30875, 10, -4 },
              { 23937, 10, -4 },
              { 45323, 10, -4 },
              { -5519, 10, -3 },
              { -15036, 10, -4 },
              { 4015, 10, -4 },
              { -33914, 10, -4 },
              { -48868, 10, -4 },
              { 28471, 10, -4 },
              { 28843, 10, -4 },
              { -60255, 10, -4 },
              { -58062, 10, -4 },
              { -58576, 10, -4 },
              { 60464, 10, -4 }
            },
            y {
              { 25402, 10, -4 },
              { -17277, 10, -4 },
              { 4088, 10, -4 },
              { -1109, 10, -3 },
              { 7527, 10, -4 },
              { 224, 10, -3 },
              { 278, 10, -4 },
              { -8574, 10, -4 },
              { 14903, 10, -4 },
              { -6727, 10, -4 },
              { -8465, 10, -4 },
              { 1675, 10, -3 },
              { 5935, 10, -4 },
              { -9857, 10, -4 },
              { -2567, 10, -4 },
              { 5912, 10, -4 },
              { -3804, 10, -4 },
              { -14673, 10, -4 },
              { -18499, 10, -4 },
              { -14103, 10, -4 },
              { 26615, 10, -4 },
              { 8078, 10, -4 },
              { -16653, 10, -4 },
              { 11964, 10, -4 },
              { -24164, 10, -4 },
              { -7741, 10, -4 },
              { -11296, 10, -4 },
              { 3168, 10, -4 }
            },
            z {
              { 551, 10, -3 },
              { -3956, 10, -4 },
              { -10606, 10, -4 },
              { 6236, 10, -4 },
              { -8345, 10, -4 },
              { 818, 10, -4 },
              { 845, 10, -4 },
              { -1582, 10, -4 },
              { 3187, 10, -4 },
              { -1614, 10, -4 },
              { 9769, 10, -4 },
              { 3156, 10, -4 },
              { 756, 10, -4 },
              { 9228, 10, -4 },
              { -9, 10, -3 },
              { -8573, 10, -4 },
              { -898, 10, -4 },
              { -3841, 10, -4 },
              { -35, 10, -2 },
              { 17062, 10, -4 },
              { 5002, 10, -4 },
              { 875, 10, -4 },
              { 16146, 10, -4 },
              { -16129, 10, -4 },
              { -5879, 10, -4 },
              { -1182, 10, -3 },
              { 6013, 10, -4 },
              { -11059, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032C1FC500000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 624622, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 3558, 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 {
                  "10912923 1 18334017168622355952",
                  "11045515 52 17967529090981950981",
                  "11046707 91 18413669119411412083",
                  "11578080 2 17898539125453042845",
                  "11806522 49 18334012804713952470",
                  "12107183 9 17543909010360751162",
                  "12236239 1 18187366514995631495",
                  "12553582 1 18269541879895304703",
                  "13167823 11 18409728426798774714",
                  "13288520 33 18342739611249985911",
                  "13760787 5 17022911125271931166",
                  "13862211 1 18270959150520677711",
                  "14576447 43 18260543450304223754",
                  "17349148 13 17822293461844156410",
                  "17834072 33 18334859424382902902",
                  "17862501 102 18334573517137112298",
                  "18222031 100 18059280072270981951",
                  "200 152 18259703410804375483",
                  "20300324 65 18411421704405999289",
                  "20645477 70 15574980737921671418",
                  "20871999 31 18335693932639840685",
                  "21267235 1 18409737278705155819",
                  "21426921 1 18340205194236036289",
                  "22646028 1 18260828189703648326",
                  "2297311 6 18060430105224436508",
                  "23402539 116 18412259519471075133",
                  "23402655 69 17968373442617732365",
                  "23557571 272 17988932153814645221",
                  "23559900 14 18341323482986031489",
                  "29717793 49 18408602556571529823",
                  "34797466 226 17775013439990768596",
                  "4214541 1 18411418371448132364",
                  "465052 167 18126852818820490511",
                  "474 4 17677340562136303172",
                  "5104073 3 18341895203294093080",
                  "57096353 35 18187652422167666806",
                  "573450 72 18337104562654832912",
                  "7495541 125 17775562070148321512",
                  "77492 1 18186805742490545401",
                  "7970288 3 18199179767047510607",
                  "8863177 126 17828210119220201803",
                  "9709674 26 18410865334464385750"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 34057, 10, -2 },
                  { 106, 10, -1 },
                  { 172, 10, -2 },
                  { 88, 10, -2 },
                  { 298, 10, -2 },
                  { 58, 10, -2 },
                  { 0, 10, 0 },
                  { -422, 10, -2 },
                  { -156, 10, -2 },
                  { -172, 10, -2 },
                  { 2, 10, -1 },
                  { 5, 10, -1 },
                  { -1, 10, -2 },
                  { -109, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 742199, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1865, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              5,
              10,
              11,
              8,
              4,
              1,
              6,
              3,
              7,
              9
            }
          }
        }
      }
    },
    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 -0.19",
          "10 0.08",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.09",
          "16 0.16",
          "17 0.63",
          "18 0.28",
          "19 0.15",
          "2 -0.36",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "28 0.5",
          "3 -0.65",
          "4 -0.57",
          "5 -0.62",
          "7 0.31",
          "8 -0.15",
          "9 0.19"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 3, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 3 4 17 anion",
          "6 5 7 11 14 15 16 rings",
          "6 6 8 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 1
    }
  }
}