PC-Compounds ::= {
  {
    id {
      id cid 44230364
    },
    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,
        47,
        48,
        49,
        50
      },
      element {
        s,
        s,
        o,
        n,
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        21,
        21,
        21,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        20,
        22,
        22,
        24,
        13,
        14,
        9,
        10,
        15,
        18,
        19,
        19,
        21,
        42,
        22,
        25,
        23,
        11,
        13,
        28,
        12,
        14,
        29,
        12,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        16,
        17,
        18,
        38,
        19,
        39,
        20,
        40,
        41,
        23,
        43,
        44,
        25,
        26,
        27,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 4,
        top 11,
        bottom 13,
        below 28,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 12,
        bottom 14,
        below 29,
        parity any,
        type tetrahedral
      }
    },
    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,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { -3518, 10, -4 },
              { -25158, 10, -4 },
              { -16888, 10, -4 },
              { 1493, 10, -4 },
              { 21261, 10, -4 },
              { 40265, 10, -4 },
              { -26062, 10, -4 },
              { 7165, 10, -3 },
              { 4115, 10, -4 },
              { -1281, 10, -3 },
              { -327, 10, -3 },
              { -14456, 10, -4 },
              { -2715, 10, -4 },
              { -20187, 10, -4 },
              { 7976, 10, -4 },
              { 1663, 10, -4 },
              { 20923, 10, -4 },
              { 8674, 10, -4 },
              { 27073, 10, -4 },
              { 2211, 10, -4 },
              { 47669, 10, -4 },
              { -18912, 10, -4 },
              { 61042, 10, -4 },
              { -38599, 10, -4 },
              { -37344, 10, -4 },
              { -49223, 10, -4 },
              { -46873, 10, -4 },
              { 1466, 10, -3 },
              { -16068, 10, -4 },
              { -7108, 10, -4 },
              { 3498, 10, -4 },
              { -12935, 10, -4 },
              { -24382, 10, -4 },
              { -1295, 10, -4 },
              { 1374, 10, -4 },
              { -18035, 10, -4 },
              { -31004, 10, -4 },
              { -8349, 10, -4 },
              { 26353, 10, -4 },
              { 9668, 10, -4 },
              { -5899, 10, -4 },
              { 43096, 10, -4 },
              { 42466, 10, -4 },
              { 48618, 10, -4 },
              { -45843, 10, -4 },
              { -52088, 10, -4 },
              { -58257, 10, -4 },
              { -56213, 10, -4 },
              { -42752, 10, -4 },
              { -49171, 10, -4 }
            },
            y {
              { 3523, 10, -3 },
              { 29033, 10, -4 },
              { -26748, 10, -4 },
              { -23562, 10, -4 },
              { 13008, 10, -4 },
              { 2945, 10, -4 },
              { 20536, 10, -4 },
              { 11406, 10, -4 },
              { -33464, 10, -4 },
              { -24813, 10, -4 },
              { -45803, 10, -4 },
              { -40083, 10, -4 },
              { -28197, 10, -4 },
              { -19268, 10, -4 },
              { -11571, 10, -4 },
              { -421, 10, -4 },
              { -10445, 10, -4 },
              { 11528, 10, -4 },
              { 1953, 10, -4 },
              { 23699, 10, -4 },
              { 15139, 10, -4 },
              { 27591, 10, -4 },
              { 13041, 10, -4 },
              { 19462, 10, -4 },
              { 1588, 10, -3 },
              { 1628, 10, -3 },
              { 7643, 10, -4 },
              { -35812, 10, -4 },
              { -20099, 10, -4 },
              { -5231, 10, -3 },
              { -5179, 10, -3 },
              { -43386, 10, -4 },
              { -4348, 10, -3 },
              { -35295, 10, -4 },
              { -18556, 10, -4 },
              { -8715, 10, -4 },
              { -20175, 10, -4 },
              { -675, 10, -4 },
              { -18868, 10, -4 },
              { 29047, 10, -4 },
              { 21203, 10, -4 },
              { -4408, 10, -4 },
              { 22801, 10, -4 },
              { 18905, 10, -4 },
              { 8522, 10, -4 },
              { 25104, 10, -4 },
              { 12604, 10, -4 },
              { 13108, 10, -4 },
              { 4977, 10, -4 },
              { -1661, 10, -4 }
            },
            z {
              { -5152, 10, -4 },
              { 15733, 10, -4 },
              { 15094, 10, -4 },
              { -6194, 10, -4 },
              { -7562, 10, -4 },
              { 2692, 10, -4 },
              { -8663, 10, -4 },
              { 12555, 10, -4 },
              { 4263, 10, -4 },
              { -9055, 10, -4 },
              { -1223, 10, -4 },
              { -10029, 10, -4 },
              { 17018, 10, -4 },
              { 327, 10, -3 },
              { -6643, 10, -4 },
              { -12044, 10, -4 },
              { -1699, 10, -4 },
              { -1227, 10, -3 },
              { -2385, 10, -4 },
              { -17994, 10, -4 },
              { 2566, 10, -4 },
              { -185, 10, -4 },
              { 8141, 10, -4 },
              { 11062, 10, -4 },
              { -2197, 10, -4 },
              { 20813, 10, -4 },
              { -9913, 10, -4 },
              { 5939, 10, -4 },
              { -18377, 10, -4 },
              { 67, 10, -2 },
              { -7437, 10, -4 },
              { -20376, 10, -4 },
              { -6905, 10, -4 },
              { 25233, 10, -4 },
              { 20245, 10, -4 },
              { 5197, 10, -4 },
              { 1839, 10, -4 },
              { -16168, 10, -4 },
              { 2436, 10, -4 },
              { -23996, 10, -4 },
              { -24923, 10, -4 },
              { 9102, 10, -4 },
              { 843, 10, -3 },
              { -7686, 10, -4 },
              { 27764, 10, -4 },
              { 26632, 10, -4 },
              { 15842, 10, -4 },
              { -11552, 10, -4 },
              { -19699, 10, -4 },
              { -4625, 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 "02A2E6DC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 82915, 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 { 50747, 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 {
                  "10074138 170 18264468737576091712",
                  "10119406 146 18129670699786846470",
                  "1100329 8 18265610068720602141",
                  "11115154 58 17483927722230905799",
                  "11578080 2 17917163762164328846",
                  "12156800 1 17906415013394433683",
                  "12788726 201 18048331229490762822",
                  "13140716 1 18264493896830340503",
                  "14114207 22 15358800237656815409",
                  "14150022 121 17982158226766312440",
                  "14363568 33 17764603018384430927",
                  "14725015 67 18117556452223100755",
                  "14787075 74 18130777949896637429",
                  "14863182 85 18046657562503674117",
                  "14866123 147 18336815464596689234",
                  "15338160 23 18196652011595726544",
                  "15475509 84 17610923543846725803",
                  "17138139 8 17984953099249888133",
                  "19591789 44 18049161060502000286",
                  "1979834 28 18048346404175099057",
                  "21202864 24 18409163320877298420",
                  "21304303 172 18125437759670375142",
                  "21344244 78 17546727518161321442",
                  "21796203 349 16971427360352471051",
                  "22224240 67 18342175540347666753",
                  "244849 19 17416990429457874244",
                  "255183 313 18408882936758769592",
                  "35225 105 18049404215384798809",
                  "392239 28 18272653450035200385",
                  "4403749 210 18334844005609676684",
                  "484985 159 16371275740490449386",
                  "484989 97 17974274728442631271",
                  "5912855 24 18115592698907537360",
                  "59755656 520 18412258416345124364",
                  "6287921 2 17767402384142893067",
                  "6376802 137 17702098282553953537",
                  "9981440 41 18410295783293287547"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53257, 10, -2 },
                  { 947, 10, -2 },
                  { 586, 10, -2 },
                  { 163, 10, -2 },
                  { 1319, 10, -2 },
                  { 586, 10, -2 },
                  { -38, 10, -2 },
                  { -1041, 10, -2 },
                  { -521, 10, -2 },
                  { -243, 10, -2 },
                  { -15, 10, -2 },
                  { -94, 10, -2 },
                  { -4, 10, -1 },
                  { -29, 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 { 1112302, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3049, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              50,
              14,
              110,
              53,
              29,
              90,
              79,
              95,
              106,
              97,
              111,
              118,
              59,
              123,
              89,
              84,
              67,
              22,
              103,
              93,
              100,
              88,
              47,
              108,
              8,
              9,
              107,
              48,
              51,
              127,
              23,
              92,
              112,
              102,
              70,
              25,
              78,
              21,
              5,
              11,
              32,
              99,
              15,
              91,
              63,
              42,
              57,
              62,
              125,
              68,
              77,
              87,
              2,
              122,
              117,
              56,
              80,
              33,
              52,
              30,
              121,
              74,
              120,
              34,
              35,
              76,
              44,
              20,
              72,
              73,
              98,
              101,
              12,
              75,
              38,
              3,
              81,
              85,
              54,
              124,
              13,
              17,
              119,
              43,
              71,
              31,
              69,
              49,
              18,
              104,
              46,
              55,
              6,
              115,
              39,
              4,
              40,
              36,
              58,
              82,
              65,
              64,
              83,
              96,
              41,
              24,
              10,
              116,
              113,
              28,
              27,
              26,
              114,
              109,
              7,
              126,
              105,
              66,
              94,
              37,
              61,
              86,
              60,
              16,
              45,
              19
            }
          }
        }
      }
    },
    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 -0.29",
          "10 0.37",
          "13 0.28",
          "14 0.28",
          "15 0.1",
          "16 -0.15",
          "17 -0.15",
          "18 0.17",
          "19 0.41",
          "2 -0.08",
          "20 0.37",
          "21 0.57",
          "22 0.43",
          "23 0.36",
          "24 -0.14",
          "25 0.05",
          "26 0.18",
          "27 0.18",
          "3 -0.56",
          "38 0.15",
          "39 0.15",
          "4 -0.84",
          "42 0.4",
          "5 -0.62",
          "6 -0.87",
          "7 -0.57",
          "8 -0.56",
          "9 0.37"
        }
      },
      {
        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 { 72, 10, -1 }
      },
      {
        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 {
          "10",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "5 2 7 22 24 25 rings",
          "6 5 15 16 17 18 19 rings",
          "8 3 4 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}