PC-Compounds ::= {
  {
    id {
      id cid 8305
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        s,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        17,
        17,
        18,
        18
      },
      aid2 {
        10,
        14,
        16,
        19,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        15,
        14,
        20,
        17,
        21,
        18,
        22,
        16,
        16,
        23,
        19,
        24,
        19,
        25
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -9315, 10, -4 },
              { -3622, 10, -3 },
              { -48565, 10, -4 },
              { 52875, 10, -4 },
              { 316, 10, -3 },
              { 4367, 10, -4 },
              { 1899, 10, -4 },
              { -11446, 10, -4 },
              { 17043, 10, -4 },
              { -16604, 10, -4 },
              { -17473, 10, -4 },
              { 21801, 10, -4 },
              { 23368, 10, -4 },
              { -28993, 10, -4 },
              { -28124, 10, -4 },
              { -34318, 10, -4 },
              { 32884, 10, -4 },
              { 34452, 10, -4 },
              { 3921, 10, -3 },
              { -13341, 10, -4 },
              { 16988, 10, -4 },
              { 19914, 10, -4 },
              { -32274, 10, -4 },
              { 36472, 10, -4 },
              { 39286, 10, -4 }
            },
            y {
              { -26212, 10, -4 },
              { 25774, 10, -4 },
              { 9926, 10, -4 },
              { 15909, 10, -4 },
              { -10482, 10, -4 },
              { -2482, 10, -3 },
              { -5366, 10, -4 },
              { -4915, 10, -4 },
              { -3125, 10, -4 },
              { -11816, 10, -4 },
              { 6613, 10, -4 },
              { 9166, 10, -4 },
              { -9535, 10, -4 },
              { 11369, 10, -4 },
              { -7059, 10, -4 },
              { 4534, 10, -4 },
              { 15051, 10, -4 },
              { -3652, 10, -4 },
              { 8641, 10, -4 },
              { 12087, 10, -4 },
              { 1436, 10, -3 },
              { -19119, 10, -4 },
              { -12398, 10, -4 },
              { 24641, 10, -4 },
              { -8761, 10, -4 }
            },
            z {
              { -12544, 10, -4 },
              { 9203, 10, -4 },
              { -16161, 10, -4 },
              { -14506, 10, -4 },
              { 12811, 10, -4 },
              { 10567, 10, -4 },
              { 26398, 10, -4 },
              { 4448, 10, -4 },
              { 5201, 10, -4 },
              { -6388, 10, -4 },
              { 921, 10, -3 },
              { 9762, 10, -4 },
              { -5452, 10, -4 },
              { 2946, 10, -4 },
              { -12652, 10, -4 },
              { -7985, 10, -4 },
              { 367, 10, -3 },
              { -11545, 10, -4 },
              { -6982, 10, -4 },
              { 17637, 10, -4 },
              { 18001, 10, -4 },
              { -9194, 10, -4 },
              { -21179, 10, -4 },
              { 7319, 10, -4 },
              { -19833, 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 "0000207100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 369955, 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 { 20315, 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 {
                  "10498660 4 18336536171015193085",
                  "11046707 91 12247412180636331836",
                  "11640471 11 17968637402485694634",
                  "12173636 292 18273206500320385365",
                  "12363563 72 13973967601498879656",
                  "12507560 40 13407338678113263212",
                  "12788726 201 17972312090653000587",
                  "12824470 246 11815629553287321582",
                  "12892183 10 13262398873285844192",
                  "13544653 18 11455884737530920328",
                  "13675066 3 13912592914646002428",
                  "13994607 96 17896335759805654004",
                  "14142880 1 16951124113730870871",
                  "14251764 38 17465106342332294204",
                  "14341114 328 12179854887421905052",
                  "15342168 16 17313098661637203343",
                  "15475509 35 10517690260918099573",
                  "15534591 1 18334299781285443179",
                  "16752209 62 17703209729937893479",
                  "16945 1 17988638652966656642",
                  "1813 80 11599727319621500480",
                  "18186145 218 18114469980816918018",
                  "19784866 240 13254799066173484925",
                  "19862831 5 17989204854188871008",
                  "200 152 15985116236103379044",
                  "20361792 2 13254799057330238842",
                  "20671657 53 13470682667970378339",
                  "20871999 31 17775568641253326013",
                  "21524375 3 18335132064258750203",
                  "21713013 43 16630242601478175189",
                  "21731228 192 15430034378978731568",
                  "22393880 68 17703513268209291316",
                  "22907989 373 17758412038118191422",
                  "23366157 5 17909264681594478423",
                  "23402655 69 18271814505825839332",
                  "23419403 2 16383667494228728091",
                  "23526113 38 15984526918844983683",
                  "23557571 272 17841694502971234843",
                  "23559900 14 17560508625252717320",
                  "25 1 18335148553028355842",
                  "2637199 183 18340774736657853651",
                  "27216 239 15936693765053416013",
                  "2748010 2 16909716621930113323",
                  "3082319 5 17989488519667552340",
                  "4028521 119 18409727387031444036",
                  "474 4 18113056038654290068",
                  "49207404 50 14996284682415100497",
                  "495365 180 16154818017688283475",
                  "633830 44 18263092023751913913",
                  "81228 2 16155983752968787538",
                  "90316 7 11314307218208494663",
                  "9981440 41 17977089477908369016"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 3906, 10, -1 },
                  { 895, 10, -2 },
                  { 239, 10, -2 },
                  { 181, 10, -2 },
                  { 33, 10, -1 },
                  { 44, 10, -2 },
                  { -43, 10, -2 },
                  { -639, 10, -2 },
                  { 578, 10, -2 },
                  { -99, 10, -2 },
                  { 1, 10, -2 },
                  { -2, 10, -2 },
                  { 13, 10, -2 },
                  { -93, 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 { 792955, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2306, 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 "2010.05.05"
            },
            value ivec {
              1,
              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 {
          "25",
          "1 -0.18",
          "10 0.18",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.18",
          "15 -0.15",
          "16 0.18",
          "17 -0.15",
          "18 -0.15",
          "19 0.18",
          "2 -0.18",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "3 -0.18",
          "4 -0.18",
          "5 1.32",
          "6 -0.65",
          "7 -0.65",
          "8 -0.01",
          "9 -0.01"
        }
      },
      {
        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 { 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 {
          "4",
          "1 6 acceptor",
          "1 7 acceptor",
          "6 8 10 11 14 15 16 rings",
          "6 9 12 13 17 18 19 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 1
    }
  }
}