PC-Compounds ::= {
  {
    id {
      id cid 63257038
    },
    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,
        29,
        30,
        31,
        32
      },
      element {
        f,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19
      },
      aid2 {
        15,
        10,
        19,
        9,
        6,
        9,
        20,
        8,
        28,
        29,
        8,
        11,
        9,
        10,
        12,
        13,
        14,
        15,
        21,
        16,
        22,
        17,
        23,
        18,
        24,
        17,
        18,
        25,
        26,
        27,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { 41978, 10, -4 },
              { -2793, 10, -3 },
              { -3702, 10, -4 },
              { 5001, 10, -4 },
              { 23369, 10, -4 },
              { 18971, 10, -4 },
              { -18801, 10, -4 },
              { 27947, 10, -4 },
              { -5299, 10, -4 },
              { -29668, 10, -4 },
              { 2371, 10, -3 },
              { -20787, 10, -4 },
              { 41664, 10, -4 },
              { -42522, 10, -4 },
              { 37425, 10, -4 },
              { -33641, 10, -4 },
              { 46403, 10, -4 },
              { -44509, 10, -4 },
              { -3961, 10, -3 },
              { 2325, 10, -4 },
              { 17481, 10, -4 },
              { -12695, 10, -4 },
              { 48772, 10, -4 },
              { -51436, 10, -4 },
              { -35206, 10, -4 },
              { 57081, 10, -4 },
              { -54516, 10, -4 },
              { 30109, 10, -4 },
              { 1357, 10, -3 },
              { -36378, 10, -4 },
              { -44338, 10, -4 },
              { -46604, 10, -4 }
            },
            y {
              { 24001, 10, -4 },
              { 18768, 10, -4 },
              { 14937, 10, -4 },
              { -6014, 10, -4 },
              { -2704, 10, -3 },
              { -3681, 10, -4 },
              { -2428, 10, -4 },
              { -13969, 10, -4 },
              { 3014, 10, -4 },
              { 5612, 10, -4 },
              { 9145, 10, -4 },
              { -15876, 10, -4 },
              { -11432, 10, -4 },
              { 204, 10, -4 },
              { 11682, 10, -4 },
              { -21285, 10, -4 },
              { 1393, 10, -4 },
              { -13245, 10, -4 },
              { 26215, 10, -4 },
              { -15403, 10, -4 },
              { 17675, 10, -4 },
              { -22424, 10, -4 },
              { -19357, 10, -4 },
              { 5819, 10, -4 },
              { -31734, 10, -4 },
              { 3375, 10, -4 },
              { -17464, 10, -4 },
              { -3431, 10, -3 },
              { -29417, 10, -4 },
              { 36451, 10, -4 },
              { 22393, 10, -4 },
              { 26817, 10, -4 }
            },
            z {
              { -4651, 10, -4 },
              { 4431, 10, -4 },
              { -5531, 10, -4 },
              { 469, 10, -4 },
              { 6299, 10, -4 },
              { 648, 10, -4 },
              { -2116, 10, -4 },
              { 35, 10, -2 },
              { -2488, 10, -4 },
              { 1322, 10, -4 },
              { -2108, 10, -4 },
              { -524, 10, -3 },
              { 3595, 10, -4 },
              { 1635, 10, -4 },
              { -2011, 10, -4 },
              { -4927, 10, -4 },
              { 84, 10, -3 },
              { -149, 10, -3 },
              { 7822, 10, -4 },
              { 3187, 10, -4 },
              { -4347, 10, -4 },
              { -8345, 10, -4 },
              { 5797, 10, -4 },
              { 4206, 10, -4 },
              { -7444, 10, -4 },
              { 913, 10, -4 },
              { -127, 10, -3 },
              { 8329, 10, -4 },
              { 605, 10, -3 },
              { 9988, 10, -4 },
              { 16934, 10, -4 },
              { -586, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03C539CE00000008"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 798079, 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 { 35532, 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 {
                  "10616163 171 18413388747941298415",
                  "11405975 8 18338797814703653002",
                  "12107183 9 17906733596508968291",
                  "12173636 292 18272362071053087951",
                  "12236239 1 18335420192809565759",
                  "12251169 10 18412261709814829063",
                  "12633257 1 18191861232646724514",
                  "12670546 56 18343297085083149013",
                  "13167823 11 18411136935194894018",
                  "13675066 3 17677060036025279749",
                  "13760787 19 18412266112219493962",
                  "14289901 80 18411135844199114355",
                  "14445660 50 18411703153586493313",
                  "15196674 1 18410292514474982548",
                  "15239154 128 18412827984104793872",
                  "15442244 35 18338516322415197514",
                  "15536298 74 18411418423362299358",
                  "17492 89 18411138004689879667",
                  "17834072 33 18409728490785142030",
                  "1813 80 17168434769919566695",
                  "18186145 218 17240761778845515530",
                  "19050596 39 18409445886495789562",
                  "19422 9 18410292501590093634",
                  "200 152 18339071696632066247",
                  "20281475 54 18410285891804412082",
                  "20510252 161 18131075918095644049",
                  "20645477 70 18410571782129205870",
                  "21065198 48 18410011022323683954",
                  "21267235 1 18410018740522807406",
                  "21501502 16 18410571769043375922",
                  "21673915 165 18409165541095536166",
                  "21709351 56 18408317779313191942",
                  "23402655 69 18410013217584793692",
                  "23503953 91 18338791200433054568",
                  "23557571 272 18131360704054543308",
                  "23559900 14 17772760381245231230",
                  "23598288 3 18131908269677612949",
                  "245318 6 16883583442605025836",
                  "4214541 1 18411981330060047041",
                  "474 4 17895197778667452196",
                  "5104073 3 18409164390117959864",
                  "573450 72 18411693266635133643",
                  "58051976 100 18337954484979651343",
                  "7097593 13 18047183060178886618",
                  "77779 3 18411982459689147958",
                  "9709674 26 18409453570097979666"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 36204, 10, -2 },
                  { 1043, 10, -2 },
                  { 26, 10, -1 },
                  { 73, 10, -2 },
                  { 214, 10, -2 },
                  { 37, 10, -2 },
                  { 2, 10, -2 },
                  { 99, 10, -2 },
                  { 62, 10, -2 },
                  { -92, 10, -2 },
                  { 23, 10, -2 },
                  { -7, 10, -2 },
                  { 2, 10, -2 },
                  { -148, 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 { 780899, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1995, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              8,
              23,
              12,
              24,
              10,
              7,
              29,
              22,
              27,
              21,
              9,
              25,
              6,
              18,
              19,
              3,
              28,
              13,
              16,
              31,
              1,
              32,
              30,
              5,
              14,
              26,
              11,
              15,
              17,
              20,
              4,
              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 {
          "29",
          "1 -0.19",
          "10 0.08",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.19",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.28",
          "2 -0.36",
          "20 0.37",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.4",
          "29 0.4",
          "3 -0.57",
          "4 -0.55",
          "5 -0.9",
          "6 0.12",
          "7 0.09",
          "8 0.1",
          "9 0.54"
        }
      },
      {
        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 { 4, 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 donor",
          "1 5 cation",
          "1 5 donor",
          "6 6 8 11 13 15 17 rings",
          "6 7 10 12 14 16 18 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 2
    }
  }
}