PC-Compounds ::= {
  {
    id {
      id cid 68741715
    },
    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,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      element {
        s,
        s,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        10,
        15,
        9,
        21,
        22,
        46,
        7,
        12,
        11,
        12,
        12,
        18,
        33,
        8,
        9,
        10,
        13,
        11,
        14,
        16,
        17,
        28,
        20,
        29,
        19,
        30,
        31,
        21,
        32,
        20,
        34,
        22,
        35,
        36,
        23,
        24,
        37,
        38,
        39,
        40,
        25,
        41,
        26,
        42,
        27,
        43,
        27,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 1826, 10, -3 },
              { 25848, 10, -4 },
              { -50795, 10, -4 },
              { -3648, 10, -4 },
              { -12668, 10, -4 },
              { -267, 10, -2 },
              { 8965, 10, -4 },
              { 19577, 10, -4 },
              { 1109, 10, -3 },
              { 2457, 10, -3 },
              { 117, 10, -4 },
              { -13597, 10, -4 },
              { 24889, 10, -4 },
              { 3488, 10, -3 },
              { 12406, 10, -4 },
              { 4075, 10, -4 },
              { 35199, 10, -4 },
              { -38348, 10, -4 },
              { -1053, 10, -4 },
              { 40194, 10, -4 },
              { 17745, 10, -4 },
              { -50842, 10, -4 },
              { -12578, 10, -4 },
              { -2012, 10, -4 },
              { -25062, 10, -4 },
              { -14494, 10, -4 },
              { -2602, 10, -3 },
              { 21129, 10, -4 },
              { 39083, 10, -4 },
              { 11556, 10, -4 },
              { 19731, 10, -4 },
              { -2776, 10, -4 },
              { -27508, 10, -4 },
              { 39342, 10, -4 },
              { -38123, 10, -4 },
              { -38721, 10, -4 },
              { 48244, 10, -4 },
              { 23363, 10, -4 },
              { -59805, 10, -4 },
              { -51255, 10, -4 },
              { -11979, 10, -4 },
              { 6884, 10, -4 },
              { -34035, 10, -4 },
              { -15239, 10, -4 },
              { -35738, 10, -4 },
              { -58918, 10, -4 }
            },
            y {
              { 10648, 10, -4 },
              { -29918, 10, -4 },
              { -6728, 10, -4 },
              { -5643, 10, -4 },
              { -26252, 10, -4 },
              { -9478, 10, -4 },
              { -9733, 10, -4 },
              { -71, 10, -3 },
              { -22209, 10, -4 },
              { 8804, 10, -4 },
              { -30221, 10, -4 },
              { -14059, 10, -4 },
              { -1708, 10, -4 },
              { 17323, 10, -4 },
              { 27805, 10, -4 },
              { -42642, 10, -4 },
              { 6811, 10, -4 },
              { -17195, 10, -4 },
              { 2911, 10, -3 },
              { 16327, 10, -4 },
              { -43759, 10, -4 },
              { -9388, 10, -4 },
              { 25298, 10, -4 },
              { 34131, 10, -4 },
              { 2651, 10, -3 },
              { 35343, 10, -4 },
              { 31532, 10, -4 },
              { -9059, 10, -4 },
              { 24732, 10, -4 },
              { 31174, 10, -4 },
              { 34505, 10, -4 },
              { -5039, 10, -3 },
              { -298, 10, -4 },
              { 6031, 10, -4 },
              { -26543, 10, -4 },
              { -19664, 10, -4 },
              { 22935, 10, -4 },
              { -52072, 10, -4 },
              { -15189, 10, -4 },
              { 165, 10, -4 },
              { 21379, 10, -4 },
              { 37127, 10, -4 },
              { 23525, 10, -4 },
              { 3924, 10, -3 },
              { 32455, 10, -4 },
              { -1764, 10, -4 }
            },
            z {
              { -18514, 10, -4 },
              { -6457, 10, -4 },
              { 19862, 10, -4 },
              { 5867, 10, -4 },
              { -3057, 10, -4 },
              { 5164, 10, -4 },
              { 3446, 10, -4 },
              { 7052, 10, -4 },
              { -23, 10, -2 },
              { -184, 10, -3 },
              { -5434, 10, -4 },
              { 2505, 10, -4 },
              { 1991, 10, -3 },
              { 2126, 10, -4 },
              { -18255, 10, -4 },
              { -11239, 10, -4 },
              { 23876, 10, -4 },
              { 2186, 10, -4 },
              { -11675, 10, -4 },
              { 14985, 10, -4 },
              { -1236, 10, -3 },
              { 5893, 10, -4 },
              { -18547, 10, -4 },
              { 1302, 10, -4 },
              { -12441, 10, -4 },
              { 7409, 10, -4 },
              { 536, 10, -4 },
              { 2699, 10, -3 },
              { -4629, 10, -4 },
              { -28658, 10, -4 },
              { -13637, 10, -4 },
              { -14439, 10, -4 },
              { 9384, 10, -4 },
              { 33885, 10, -4 },
              { 7912, 10, -4 },
              { -8484, 10, -4 },
              { 18065, 10, -4 },
              { -16378, 10, -4 },
              { 3489, 10, -4 },
              { 551, 10, -4 },
              { -28666, 10, -4 },
              { 6778, 10, -4 },
              { -17783, 10, -4 },
              { 17519, 10, -4 },
              { 5297, 10, -4 },
              { 21844, 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 "0418EA5300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 734499, 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 { 45752, 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 {
                  "10064457 181 17692260633607671000",
                  "114674 6 17110698100206907957",
                  "11513181 2 18200315416782303183",
                  "12422481 6 18334012766302470721",
                  "13140716 1 17902790000482126953",
                  "13149001 5 17691968159245692599",
                  "13965767 371 18269262616441240570",
                  "14955137 171 18047763872874775418",
                  "15297060 5 17912957098657742513",
                  "15403338 16 17168961500841204763",
                  "15420108 30 17763461020866277257",
                  "17980427 23 17049912106961011750",
                  "17980427 26 16629944629901404538",
                  "1979834 28 18338809995811205179",
                  "20600515 1 17769940408787271528",
                  "20739085 24 18339375118543870211",
                  "20775438 99 17905009627539720063",
                  "22113638 7 17977100481266531517",
                  "23419403 2 17703519805176019524",
                  "2818148 4 17904519253432099285",
                  "350125 39 18341619161688446506",
                  "35225 105 16678297796679097584",
                  "392239 28 17615376570720119248",
                  "445580 8 18191025796856094765",
                  "474 4 15305876787515517350",
                  "484985 159 15002978393531009224",
                  "57527295 17 15021011243463406204",
                  "5895379 119 17552085412352969302",
                  "6287921 2 18052247406341176877",
                  "9925002 15 17619051168000416399",
                  "9981440 41 17551460623449929648"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54253, 10, -2 },
                  { 67, 10, -1 },
                  { 616, 10, -2 },
                  { 191, 10, -2 },
                  { 56, 10, -1 },
                  { 243, 10, -2 },
                  { 23, 10, -2 },
                  { 149, 10, -2 },
                  { 287, 10, -2 },
                  { 3, 10, -2 },
                  { -166, 10, -2 },
                  { -64, 10, -2 },
                  { -96, 10, -2 },
                  { 323, 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 { 1157862, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3021, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              29,
              66,
              88,
              102,
              117,
              19,
              69,
              65,
              70,
              90,
              91,
              124,
              120,
              58,
              35,
              94,
              125,
              106,
              28,
              32,
              87,
              42,
              101,
              54,
              26,
              30,
              78,
              109,
              31,
              79,
              119,
              21,
              56,
              55,
              3,
              111,
              72,
              12,
              41,
              99,
              85,
              36,
              33,
              93,
              81,
              37,
              2,
              121,
              71,
              23,
              108,
              53,
              113,
              105,
              47,
              25,
              97,
              84,
              110,
              10,
              52,
              14,
              45,
              96,
              48,
              40,
              17,
              104,
              83,
              11,
              9,
              114,
              123,
              39,
              68,
              122,
              89,
              100,
              95,
              86,
              82,
              51,
              4,
              38,
              126,
              75,
              16,
              59,
              18,
              20,
              27,
              116,
              115,
              13,
              62,
              15,
              43,
              74,
              73,
              57,
              103,
              44,
              22,
              7,
              64,
              49,
              92,
              60,
              63,
              80,
              98,
              5,
              118,
              76,
              61,
              6,
              77,
              8,
              112,
              24,
              50,
              46,
              34,
              67,
              107
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.33",
          "10 0.1",
          "11 0.26",
          "12 0.72",
          "13 -0.15",
          "14 -0.15",
          "15 0.37",
          "16 -0.15",
          "17 -0.15",
          "18 0.37",
          "19 -0.14",
          "2 -0.08",
          "20 -0.15",
          "21 -0.11",
          "22 0.28",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.68",
          "32 0.15",
          "33 0.4",
          "34 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.62",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.4",
          "5 -0.57",
          "6 -0.87",
          "7 0.31",
          "9 0.04"
        }
      },
      {
        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 { 7, 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 {
          "9",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 6 donor",
          "4 4 5 6 12 cation",
          "5 2 9 11 16 21 rings",
          "6 19 23 24 25 26 27 rings",
          "6 4 5 7 9 11 12 rings",
          "6 8 10 13 14 17 20 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 3
    }
  }
}