PC-Compounds ::= {
  {
    id {
      id cid 3226478
    },
    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,
        o,
        o,
        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,
        c,
        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,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        20,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        20,
        21,
        15,
        22,
        26,
        29,
        8,
        11,
        15,
        19,
        21,
        21,
        22,
        43,
        9,
        12,
        30,
        10,
        31,
        32,
        11,
        13,
        14,
        33,
        34,
        35,
        16,
        36,
        17,
        37,
        18,
        17,
        19,
        38,
        39,
        40,
        41,
        20,
        42,
        23,
        24,
        25,
        26,
        44,
        27,
        45,
        28,
        28,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 12,
        below 30,
        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 {
              { 10791, 10, -4 },
              { -55953, 10, -4 },
              { 27732, 10, -4 },
              { 7538, 10, -3 },
              { -58116, 10, -4 },
              { 449, 10, -3 },
              { 27991, 10, -4 },
              { -65961, 10, -4 },
              { -55582, 10, -4 },
              { -43063, 10, -4 },
              { -4474, 10, -3 },
              { -74301, 10, -4 },
              { -3081, 10, -3 },
              { -3406, 10, -3 },
              { -62764, 10, -4 },
              { -20068, 10, -4 },
              { -21683, 10, -4 },
              { -77385, 10, -4 },
              { -7239, 10, -4 },
              { -586, 10, -3 },
              { 14642, 10, -4 },
              { 3367, 10, -3 },
              { 48536, 10, -4 },
              { 54904, 10, -4 },
              { 55458, 10, -4 },
              { 68848, 10, -4 },
              { 69402, 10, -4 },
              { 76097, 10, -4 },
              { 89642, 10, -4 },
              { -72629, 10, -4 },
              { -54463, 10, -4 },
              { -58015, 10, -4 },
              { -68006, 10, -4 },
              { -79664, 10, -4 },
              { -81735, 10, -4 },
              { -29876, 10, -4 },
              { -34957, 10, -4 },
              { -1336, 10, -3 },
              { -79356, 10, -4 },
              { -83587, 10, -4 },
              { -8011, 10, -3 },
              { -13384, 10, -4 },
              { 33995, 10, -4 },
              { 4937, 10, -3 },
              { 50677, 10, -4 },
              { 75043, 10, -4 },
              { 86931, 10, -4 },
              { 93167, 10, -4 },
              { 93629, 10, -4 },
              { 9344, 10, -3 }
            },
            y {
              { -32509, 10, -4 },
              { 30595, 10, -4 },
              { 10815, 10, -4 },
              { 22792, 10, -4 },
              { 8944, 10, -4 },
              { -7443, 10, -4 },
              { -12746, 10, -4 },
              { -2308, 10, -4 },
              { -12005, 10, -4 },
              { -779, 10, -3 },
              { 4531, 10, -4 },
              { -9446, 10, -4 },
              { -14274, 10, -4 },
              { 10652, 10, -4 },
              { 2155, 10, -3 },
              { -8244, 10, -4 },
              { 4135, 10, -4 },
              { 24157, 10, -4 },
              { -14705, 10, -4 },
              { -28413, 10, -4 },
              { -15795, 10, -4 },
              { 89, 10, -4 },
              { 472, 10, -4 },
              { 11588, 10, -4 },
              { -10304, 10, -4 },
              { 11943, 10, -4 },
              { -9947, 10, -4 },
              { 1176, 10, -4 },
              { 2249, 10, -3 },
              { 145, 10, -3 },
              { -10201, 10, -4 },
              { -22535, 10, -4 },
              { -13212, 10, -4 },
              { -17945, 10, -4 },
              { -2806, 10, -4 },
              { -23668, 10, -4 },
              { 20159, 10, -4 },
              { 8905, 10, -4 },
              { 34878, 10, -4 },
              { 18875, 10, -4 },
              { 21316, 10, -4 },
              { -36174, 10, -4 },
              { -20911, 10, -4 },
              { 20006, 10, -4 },
              { -1897, 10, -3 },
              { -18293, 10, -4 },
              { 802, 10, -4 },
              { 31897, 10, -4 },
              { 14398, 10, -4 },
              { 22102, 10, -4 }
            },
            z {
              { -558, 10, -4 },
              { -7396, 10, -4 },
              { -2039, 10, -4 },
              { 8169, 10, -4 },
              { 982, 10, -4 },
              { -1076, 10, -4 },
              { -1453, 10, -4 },
              { 6889, 10, -4 },
              { 12926, 10, -4 },
              { 5915, 10, -4 },
              { -467, 10, -4 },
              { -3811, 10, -4 },
              { 6031, 10, -4 },
              { -6861, 10, -4 },
              { -253, 10, -3 },
              { -502, 10, -4 },
              { -6881, 10, -4 },
              { 202, 10, -4 },
              { -616, 10, -4 },
              { -286, 10, -4 },
              { -1086, 10, -4 },
              { -1899, 10, -4 },
              { -1914, 10, -4 },
              { 3187, 10, -4 },
              { -7021, 10, -4 },
              { 3181, 10, -4 },
              { -7027, 10, -4 },
              { -1926, 10, -4 },
              { 7865, 10, -4 },
              { 14713, 10, -4 },
              { 23677, 10, -4 },
              { 11229, 10, -4 },
              { -11952, 10, -4 },
              { 543, 10, -4 },
              { -8277, 10, -4 },
              { 11393, 10, -4 },
              { -11969, 10, -4 },
              { -12019, 10, -4 },
              { -846, 10, -4 },
              { -7056, 10, -4 },
              { 10384, 10, -4 },
              { -33, 10, -4 },
              { -899, 10, -4 },
              { 7249, 10, -4 },
              { -11457, 10, -4 },
              { -11091, 10, -4 },
              { -2258, 10, -4 },
              { 12222, 10, -4 },
              { 14078, 10, -4 },
              { -24, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00313B6E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 941975, 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 { 40683, 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 {
                  "10 15 18260828237423010042",
                  "10369192 42 18413388726777133743",
                  "10411042 1 17902800988243866667",
                  "10835480 77 18335983057127424317",
                  "11315181 36 18060140934452263129",
                  "12107698 1 16226047803576454260",
                  "12133447 93 18337967692342347036",
                  "125118 31 18334580157473517796",
                  "12838862 33 18337938056740670252",
                  "13248334 5 18123188996283497726",
                  "13673619 4 12179835118389327766",
                  "13911987 19 17560796581915170263",
                  "14251764 18 17967252000939618754",
                  "14394314 77 18340773641700780201",
                  "14933364 13 18410014338502803038",
                  "15183329 4 15626222403291465332",
                  "15289351 153 18269833134543644906",
                  "15461852 350 18060135462326272783",
                  "16989713 51 17559946796829716663",
                  "16990350 14 17615693273092834132",
                  "18608769 82 18340487863155568163",
                  "19315958 150 18343304791235634028",
                  "19611394 137 17823997803978641627",
                  "20157964 124 17917717894734943118",
                  "20281389 69 18408323298393756538",
                  "21033648 29 18340195384762464440",
                  "21130935 74 18187647968303269482",
                  "21756936 100 18410851105184947775",
                  "22224240 67 18334575758688632118",
                  "23559900 14 17976820888061158891",
                  "23569943 247 9725989043821273236",
                  "24771293 8 18335422370257972949",
                  "25223398 141 16486399035856188774",
                  "2838139 119 18412822516510972174",
                  "3411729 13 18260830350241802594",
                  "4073 2 17967823759650016370",
                  "44280117 145 18129379457959968351",
                  "504843 32 17560516321892732662",
                  "5104073 3 17969229937060152787",
                  "5385378 56 18115024104887476554",
                  "54039377 194 12613018489461048640",
                  "5718773 13 9150876279355369809",
                  "5758199 1 18410858763095539355",
                  "5937810 71 17917437471914814449",
                  "59682541 35 18261964032913748275",
                  "636775 72 18409729539391009377",
                  "9689198 14 18343303656420048428"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5681, 10, -1 },
                  { 271, 10, -1 },
                  { 3, 10, 0 },
                  { 85, 10, -2 },
                  { 2117, 10, -2 },
                  { 9, 10, -2 },
                  { 8, 10, -2 },
                  { 1997, 10, -2 },
                  { 272, 10, -2 },
                  { -9, 10, -1 },
                  { 2, 10, -2 },
                  { -14, 10, -2 },
                  { 3, 10, -2 },
                  { 245, 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 { 123121, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3149, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              31,
              43,
              74,
              73,
              66,
              27,
              57,
              89,
              28,
              22,
              38,
              23,
              62,
              34,
              72,
              69,
              29,
              56,
              82,
              25,
              94,
              30,
              96,
              86,
              33,
              64,
              81,
              24,
              91,
              26,
              76,
              84,
              53,
              71,
              32,
              85,
              12,
              87,
              79,
              13,
              98,
              88,
              15,
              52,
              78,
              3,
              70,
              83,
              37,
              68,
              58,
              65,
              10,
              44,
              48,
              49,
              46,
              101,
              36,
              11,
              90,
              19,
              9,
              75,
              63,
              60,
              97,
              21,
              40,
              59,
              16,
              35,
              93,
              99,
              14,
              80,
              7,
              92,
              47,
              51,
              20,
              61,
              39,
              55,
              95,
              77,
              42,
              45,
              50,
              102,
              54,
              41,
              2,
              100,
              8,
              6,
              18,
              4,
              67,
              5,
              17
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.08",
          "10 -0.14",
          "11 0.12",
          "13 -0.15",
          "14 -0.15",
          "15 0.57",
          "16 0.05",
          "17 -0.15",
          "18 0.06",
          "19 0.17",
          "2 -0.57",
          "20 -0.11",
          "21 0.44",
          "22 0.54",
          "23 0.09",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.57",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.36",
          "42 0.15",
          "43 0.37",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.48",
          "6 -0.57",
          "7 -0.49",
          "8 0.3",
          "9 0.14"
        }
      },
      {
        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 { 66, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "5 1 6 19 20 21 rings",
          "5 5 8 9 10 11 rings",
          "6 10 11 13 14 16 17 rings",
          "6 23 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}