PC-Compounds ::= {
  {
    id {
      id cid 69925679
    },
    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,
        33,
        34
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        21,
        21,
        21
      },
      aid2 {
        19,
        6,
        10,
        8,
        21,
        9,
        20,
        14,
        20,
        8,
        11,
        9,
        12,
        14,
        12,
        11,
        13,
        22,
        23,
        24,
        25,
        15,
        16,
        28,
        17,
        26,
        18,
        27,
        19,
        29,
        19,
        30,
        31,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34
        },
        conformers {
          {
            x {
              { -70814, 10, -4 },
              { -5539, 10, -4 },
              { 3193, 10, -4 },
              { 38677, 10, -4 },
              { 56775, 10, -4 },
              { 7553, 10, -4 },
              { 34382, 10, -4 },
              { 11908, 10, -4 },
              { 30102, 10, -4 },
              { -12525, 10, -4 },
              { 16618, 10, -4 },
              { 25328, 10, -4 },
              { -27078, 10, -4 },
              { 47921, 10, -4 },
              { -35788, 10, -4 },
              { -31896, 10, -4 },
              { -49315, 10, -4 },
              { -45422, 10, -4 },
              { -54132, 10, -4 },
              { 51544, 10, -4 },
              { 8509, 10, -4 },
              { -8542, 10, -4 },
              { -11225, 10, -4 },
              { 13126, 10, -4 },
              { 29373, 10, -4 },
              { -32149, 10, -4 },
              { -25199, 10, -4 },
              { 52162, 10, -4 },
              { -55985, 10, -4 },
              { -49034, 10, -4 },
              { 58399, 10, -4 },
              { 192, 10, -4 },
              { 15857, 10, -4 },
              { 12469, 10, -4 }
            },
            y {
              { -3312, 10, -4 },
              { 3298, 10, -4 },
              { -22921, 10, -4 },
              { 19234, 10, -4 },
              { 3889, 10, -4 },
              { 594, 10, -4 },
              { -4356, 10, -4 },
              { -12527, 10, -4 },
              { 8939, 10, -4 },
              { 11342, 10, -4 },
              { 11167, 10, -4 },
              { -15041, 10, -4 },
              { 7693, 10, -4 },
              { -6184, 10, -4 },
              { 14343, 10, -4 },
              { -2354, 10, -4 },
              { 10949, 10, -4 },
              { -5749, 10, -4 },
              { 904, 10, -4 },
              { 16151, 10, -4 },
              { -36057, 10, -4 },
              { 9924, 10, -4 },
              { 21922, 10, -4 },
              { 21403, 10, -4 },
              { -25035, 10, -4 },
              { 22172, 10, -4 },
              { -7625, 10, -4 },
              { -16099, 10, -4 },
              { 16209, 10, -4 },
              { -13605, 10, -4 },
              { 24491, 10, -4 },
              { -43074, 10, -4 },
              { -38449, 10, -4 },
              { -37557, 10, -4 }
            },
            z {
              { -1215, 10, -4 },
              { 7225, 10, -4 },
              { 424, 10, -3 },
              { -41, 10, -3 },
              { -4617, 10, -4 },
              { 4592, 10, -4 },
              { -76, 10, -3 },
              { 3111, 10, -4 },
              { 713, 10, -4 },
              { -2258, 10, -4 },
              { 339, 10, -3 },
              { 434, 10, -4 },
              { -2, 10, -1 },
              { -3429, 10, -4 },
              { 6631, 10, -4 },
              { -10393, 10, -4 },
              { 6867, 10, -4 },
              { -10156, 10, -4 },
              { -1526, 10, -4 },
              { -3014, 10, -4 },
              { 2576, 10, -4 },
              { -12398, 10, -4 },
              { 326, 10, -4 },
              { 4659, 10, -4 },
              { -832, 10, -4 },
              { 13232, 10, -4 },
              { -17137, 10, -4 },
              { -4728, 10, -4 },
              { 1365, 10, -3 },
              { -16743, 10, -4 },
              { -3907, 10, -4 },
              { 3802, 10, -4 },
              { 10339, 10, -4 },
              { -7526, 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 "042AFB2F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 751271, 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 { 35558, 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 {
                  "10090160 65 18261110763949309232",
                  "10411042 1 17832987140460052010",
                  "10595046 47 18343584040380425393",
                  "10693767 8 18058173817698227838",
                  "11545043 162 14045731665177669839",
                  "11578080 2 16413491562722696138",
                  "11796584 16 14549017693295207900",
                  "12107183 9 17478336331977854393",
                  "12236239 1 18060422391352591449",
                  "12730499 353 18334862714022266906",
                  "12788726 201 17346321428300335099",
                  "13167823 11 18272651216941654781",
                  "13540713 4 18054238902158156000",
                  "13583140 156 16515403005708613280",
                  "13631057 29 18271521018247718319",
                  "13836976 161 18333455348065920598",
                  "14341114 328 18343862208511672279",
                  "14528608 73 18411136939500352453",
                  "14617045 38 18412265039174346527",
                  "14790565 3 18412268336923389265",
                  "15537594 2 18131063840774552631",
                  "15885798 251 10087647000580998874",
                  "16993438 75 18116438240155575547",
                  "17834072 33 18273213101643141781",
                  "19141452 34 9151166545755738569",
                  "200 152 18201720643491267217",
                  "20028762 73 18272084938521318678",
                  "20645477 70 18262234413367427794",
                  "21054139 6 18341043099215896119",
                  "21065198 48 18272089336820225249",
                  "21267235 1 18272657839691554445",
                  "21344244 181 17775018872760908606",
                  "21521721 280 18341055210775452473",
                  "21623969 137 18334587853912325299",
                  "2297311 6 16702026379062322913",
                  "23402539 116 18272368668149604932",
                  "23402655 69 18343864394301898628",
                  "23558518 356 17539404745372450808",
                  "23559900 14 18338509859428829897",
                  "335352 9 18409454687849052526",
                  "34797466 226 16415201216966931936",
                  "3545911 37 18407760352555980421",
                  "42630746 31 18411136918357649886",
                  "4325135 7 18413671313833920917",
                  "474 4 18334297595115642108",
                  "474229 33 18335139808100537563",
                  "5486654 2 18410577318046228901"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41234, 10, -2 },
                  { 1452, 10, -2 },
                  { 232, 10, -2 },
                  { 83, 10, -2 },
                  { 1115, 10, -2 },
                  { 211, 10, -2 },
                  { -6, 10, -2 },
                  { -358, 10, -2 },
                  { -207, 10, -2 },
                  { -189, 10, -2 },
                  { 34, 10, -2 },
                  { 5, 10, -1 },
                  { 0, 10, 0 },
                  { -72, 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 { 893135, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2265, 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 {
              1,
              54,
              47,
              64,
              26,
              32,
              37,
              41,
              62,
              36,
              66,
              44,
              20,
              34,
              39,
              61,
              43,
              56,
              50,
              19,
              4,
              46,
              49,
              63,
              59,
              58,
              71,
              38,
              14,
              30,
              22,
              70,
              31,
              60,
              15,
              29,
              35,
              28,
              9,
              67,
              65,
              7,
              40,
              11,
              13,
              33,
              18,
              12,
              21,
              8,
              73,
              25,
              24,
              72,
              69,
              2,
              48,
              52,
              45,
              57,
              68,
              27,
              3,
              42,
              51,
              55,
              53,
              6,
              17,
              5,
              16,
              23,
              10
            }
          }
        }
      }
    },
    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 -0.18",
          "10 0.42",
          "11 -0.15",
          "12 -0.15",
          "13 -0.14",
          "14 0.16",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.18",
          "2 -0.36",
          "20 0.47",
          "21 0.28",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "4 -0.62",
          "5 -0.62",
          "6 0.08",
          "8 0.08",
          "9 0.31"
        }
      },
      {
        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 5 acceptor",
          "3 4 5 20 cation",
          "6 13 15 16 17 18 19 rings",
          "6 4 5 7 9 14 20 rings",
          "6 6 7 8 9 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}