PC-Compounds ::= {
  {
    id {
      id cid 3289598
    },
    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
      },
      element {
        f,
        o,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        12,
        10,
        8,
        10,
        22,
        6,
        9,
        6,
        7,
        20,
        21,
        10,
        12,
        13,
        9,
        11,
        14,
        15,
        23,
        17,
        18,
        24,
        16,
        25,
        16,
        26,
        27,
        19,
        28,
        19,
        29,
        30
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          25,
          26,
          27,
          28,
          29,
          30
        },
        conformers {
          {
            x {
              { -20894, 10, -4 },
              { -1779, 10, -4 },
              { 1812, 10, -3 },
              { 7946, 10, -4 },
              { -12863, 10, -4 },
              { 805, 10, -4 },
              { -23307, 10, -4 },
              { 25884, 10, -4 },
              { 20688, 10, -4 },
              { 5565, 10, -4 },
              { 38586, 10, -4 },
              { -26791, 10, -4 },
              { -29445, 10, -4 },
              { 2846, 10, -3 },
              { 46228, 10, -4 },
              { 41175, 10, -4 },
              { -36513, 10, -4 },
              { -39165, 10, -4 },
              { -427, 10, -2 },
              { -15065, 10, -4 },
              { -12936, 10, -4 },
              { 21912, 10, -4 },
              { 42592, 10, -4 },
              { -26905, 10, -4 },
              { 24657, 10, -4 },
              { 56119, 10, -4 },
              { 47137, 10, -4 },
              { -39262, 10, -4 },
              { -44002, 10, -4 },
              { -50273, 10, -4 }
            },
            y {
              { 22113, 10, -4 },
              { -2764, 10, -3 },
              { -17771, 10, -4 },
              { 6145, 10, -4 },
              { -4358, 10, -4 },
              { -4655, 10, -4 },
              { -1079, 10, -4 },
              { -6148, 10, -4 },
              { 566, 10, -3 },
              { -17901, 10, -4 },
              { -6477, 10, -4 },
              { 12186, 10, -4 },
              { -11355, 10, -4 },
              { 17276, 10, -4 },
              { 5168, 10, -4 },
              { 17032, 10, -4 },
              { 15202, 10, -4 },
              { -8337, 10, -4 },
              { 4941, 10, -4 },
              { -13888, 10, -4 },
              { 3146, 10, -4 },
              { -26351, 10, -4 },
              { -15683, 10, -4 },
              { -21753, 10, -4 },
              { 26602, 10, -4 },
              { 5006, 10, -4 },
              { 26104, 10, -4 },
              { 25541, 10, -4 },
              { -16327, 10, -4 },
              { 729, 10, -3 }
            },
            z {
              { -9336, 10, -4 },
              { -4198, 10, -4 },
              { 2249, 10, -4 },
              { -8438, 10, -4 },
              { -15116, 10, -4 },
              { -8891, 10, -4 },
              { -4879, 10, -4 },
              { 277, 10, -3 },
              { -2585, 10, -4 },
              { -3371, 10, -4 },
              { 856, 10, -3 },
              { -2532, 10, -4 },
              { 2213, 10, -4 },
              { -2066, 10, -4 },
              { 9012, 10, -4 },
              { 3707, 10, -4 },
              { 7006, 10, -4 },
              { 1175, 10, -3 },
              { 14147, 10, -4 },
              { -20058, 10, -4 },
              { -23124, 10, -4 },
              { 6144, 10, -4 },
              { 12714, 10, -4 },
              { 399, 10, -4 },
              { -616, 10, -3 },
              { 13495, 10, -4 },
              { 4063, 10, -4 },
              { 8871, 10, -4 },
              { 17293, 10, -4 },
              { 21568, 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 "003231FE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 49405, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30478, 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 {
                  "10465860 228 18200878374866709294",
                  "10498660 4 14836124295838882889",
                  "11046707 91 12612744714258081016",
                  "11132069 177 18335707143605678821",
                  "12251169 10 18259987076103715287",
                  "12363563 72 14562532890186731181",
                  "12507560 40 18336266734726038573",
                  "12633257 1 17894920636964408529",
                  "12670546 177 11095881579560406122",
                  "12892183 10 17967531268155284192",
                  "13544653 18 13262397773715811164",
                  "13583140 156 17023723685565354876",
                  "13675066 3 18272646844738742010",
                  "13693222 15 17967537886958369357",
                  "14178342 30 17604438388369500403",
                  "14223421 5 18263647277392953269",
                  "14341114 176 18260271823919306800",
                  "14341114 328 18130799983500151393",
                  "14576447 43 8070018961376406616",
                  "15209294 21 18273214222297043344",
                  "15295992 7 17916582193132099362",
                  "15309172 13 18408599283780011222",
                  "1798214 20 8142087546098423528",
                  "18186145 218 18202284684682632982",
                  "193927 3 13118285841024900672",
                  "19784866 240 13767935628551072321",
                  "200 152 18338501045870920247",
                  "20157964 124 18197211452671266533",
                  "20261772 1 18409450331749926682",
                  "20739085 24 18260552208459887236",
                  "20871999 31 9799696986993436065",
                  "21065199 12 18334016055904008001",
                  "21250096 35 11314024690537041024",
                  "21524375 3 18201712989791045550",
                  "21731228 192 18412827992684237423",
                  "21756936 100 18129380569955506132",
                  "22646028 28 12973606633680589849",
                  "22854114 59 18409730668496987395",
                  "23402655 69 11023837192694632138",
                  "23557571 272 14548151321008235847",
                  "24859131 72 18113900468185084483",
                  "27216 239 18413388731203917321",
                  "2748010 2 17904456538699581254",
                  "3004659 81 10663833957351681904",
                  "38570 142 17607268707805285564",
                  "4028521 119 13973690503220275689",
                  "463206 1 12974181747498943561",
                  "49207404 50 18409740555422181619",
                  "4921388 177 13758064234315413157",
                  "5104073 3 18408885118121907418",
                  "5161694 15 10591763151898977401",
                  "633830 44 18060423495243316516",
                  "7226269 152 17704066309778825040",
                  "9882013 296 17822293525888844408"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 36791, 10, -2 },
                  { 889, 10, -2 },
                  { 217, 10, -2 },
                  { 118, 10, -2 },
                  { 147, 10, -2 },
                  { 35, 10, -2 },
                  { -1, 10, -2 },
                  { -325, 10, -2 },
                  { -427, 10, -2 },
                  { 6, 10, -2 },
                  { 18, 10, -2 },
                  { -66, 10, -2 },
                  { -4, 10, -2 },
                  { -7, 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 { 813031, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1962, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              19,
              14,
              8,
              17,
              20,
              7,
              9,
              5,
              10,
              18,
              12,
              13,
              11,
              2,
              6,
              16,
              4,
              3,
              15
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.19",
          "10 0.63",
          "11 -0.15",
          "12 0.19",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "22 0.37",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.55",
          "30 0.15",
          "4 -0.63",
          "5 0.2",
          "6 0.39",
          "7 -0.14",
          "8 0.12",
          "9 0.18"
        }
      },
      {
        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 { 2, 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 {
          "6",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "6 3 4 6 8 9 10 rings",
          "6 7 12 13 17 18 19 rings",
          "6 8 9 11 14 15 16 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 4
    }
  }
}