PC-Compounds ::= {
  {
    id {
      id cid 53340659
    },
    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,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        37
      },
      aid2 {
        16,
        21,
        22,
        13,
        14,
        16,
        11,
        15,
        21,
        12,
        22,
        58,
        23,
        25,
        59,
        23,
        27,
        24,
        28,
        60,
        12,
        17,
        18,
        19,
        13,
        20,
        38,
        16,
        39,
        40,
        41,
        15,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        23,
        24,
        26,
        27,
        30,
        29,
        61,
        31,
        29,
        32,
        33,
        34,
        62,
        35,
        63,
        36,
        64,
        37,
        65,
        35,
        66,
        67,
        37,
        68,
        69
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 5,
        top 13,
        bottom 20,
        below 38,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 6,
        top 10,
        bottom 16,
        below 39,
        parity clockwise,
        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,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { -16146, 10, -4 },
              { 40162, 10, -4 },
              { -20024, 10, -4 },
              { 2419, 10, -4 },
              { 26721, 10, -4 },
              { -27698, 10, -4 },
              { 56043, 10, -4 },
              { 50506, 10, -4 },
              { -44018, 10, -4 },
              { -19249, 10, -4 },
              { 16955, 10, -4 },
              { -16162, 10, -4 },
              { 9013, 10, -4 },
              { 9555, 10, -4 },
              { 24368, 10, -4 },
              { -1007, 10, -3 },
              { -6726, 10, -4 },
              { -29587, 10, -4 },
              { -25402, 10, -4 },
              { 7675, 10, -4 },
              { 37953, 10, -4 },
              { -28696, 10, -4 },
              { 48092, 10, -4 },
              { -41381, 10, -4 },
              { 64127, 10, -4 },
              { -52323, 10, -4 },
              { 60479, 10, -4 },
              { -5654, 10, -3 },
              { -61999, 10, -4 },
              { 74015, 10, -4 },
              { 66978, 10, -4 },
              { -6338, 10, -3 },
              { -74916, 10, -4 },
              { 80378, 10, -4 },
              { 76938, 10, -4 },
              { -7618, 10, -3 },
              { -81878, 10, -4 },
              { 22599, 10, -4 },
              { -9782, 10, -4 },
              { 168, 10, -3 },
              { 1578, 10, -3 },
              { 9021, 10, -4 },
              { 4586, 10, -4 },
              { 28367, 10, -4 },
              { 29602, 10, -4 },
              { 908, 10, -4 },
              { -9137, 10, -4 },
              { -2273, 10, -4 },
              { -38506, 10, -4 },
              { -33146, 10, -4 },
              { -25409, 10, -4 },
              { -27472, 10, -4 },
              { -34857, 10, -4 },
              { -18582, 10, -4 },
              { 13377, 10, -4 },
              { 2015, 10, -4 },
              { 525, 10, -4 },
              { -35057, 10, -4 },
              { 55985, 10, -4 },
              { -37706, 10, -4 },
              { -53504, 10, -4 },
              { 76667, 10, -4 },
              { 64375, 10, -4 },
              { -58952, 10, -4 },
              { -79478, 10, -4 },
              { 8815, 10, -3 },
              { 82062, 10, -4 },
              { -81766, 10, -4 },
              { -91846, 10, -4 }
            },
            y {
              { 29201, 10, -4 },
              { -10762, 10, -4 },
              { -4735, 10, -4 },
              { 1714, 10, -3 },
              { 2079, 10, -4 },
              { 13566, 10, -4 },
              { -18975, 10, -4 },
              { 781, 10, -4 },
              { -19181, 10, -4 },
              { 35554, 10, -4 },
              { 5174, 10, -4 },
              { 21899, 10, -4 },
              { 17883, 10, -4 },
              { 9934, 10, -4 },
              { 8052, 10, -4 },
              { 23121, 10, -4 },
              { 44412, 10, -4 },
              { 43097, 10, -4 },
              { 33384, 10, -4 },
              { -6739, 10, -4 },
              { -5655, 10, -4 },
              { 731, 10, -4 },
              { -7901, 10, -4 },
              { -6493, 10, -4 },
              { -17331, 10, -4 },
              { -2122, 10, -4 },
              { -4927, 10, -4 },
              { -23141, 10, -4 },
              { -12555, 10, -4 },
              { -25383, 10, -4 },
              { -112, 10, -4 },
              { -3516, 10, -3 },
              { -14015, 10, -4 },
              { -20436, 10, -4 },
              { -8028, 10, -4 },
              { -36378, 10, -4 },
              { -25981, 10, -4 },
              { 6983, 10, -4 },
              { 16619, 10, -4 },
              { 19984, 10, -4 },
              { 26509, 10, -4 },
              { 15517, 10, -4 },
              { 266, 10, -4 },
              { 166, 10, -3 },
              { 17683, 10, -4 },
              { 39396, 10, -4 },
              { 53923, 10, -4 },
              { 46748, 10, -4 },
              { 37187, 10, -4 },
              { 51962, 10, -4 },
              { 46964, 10, -4 },
              { 42941, 10, -4 },
              { 27877, 10, -4 },
              { 27734, 10, -4 },
              { -15544, 10, -4 },
              { -9578, 10, -4 },
              { -439, 10, -3 },
              { 17051, 10, -4 },
              { -26962, 10, -4 },
              { -24844, 10, -4 },
              { 7484, 10, -4 },
              { -3501, 10, -3 },
              { 9515, 10, -4 },
              { -43259, 10, -4 },
              { -5992, 10, -4 },
              { -26368, 10, -4 },
              { -445, 10, -3 },
              { -45585, 10, -4 },
              { -27162, 10, -4 }
            },
            z {
              { 17144, 10, -4 },
              { 29976, 10, -4 },
              { -15456, 10, -4 },
              { 10053, 10, -4 },
              { 15761, 10, -4 },
              { -3443, 10, -4 },
              { 7574, 10, -4 },
              { -973, 10, -4 },
              { -10353, 10, -4 },
              { -12027, 10, -4 },
              { 2635, 10, -3 },
              { -5453, 10, -4 },
              { 23096, 10, -4 },
              { -533, 10, -4 },
              { 2535, 10, -4 },
              { 8302, 10, -4 },
              { -13474, 10, -4 },
              { -3405, 10, -4 },
              { -26001, 10, -4 },
              { 28986, 10, -4 },
              { 19003, 10, -4 },
              { -8692, 10, -4 },
              { 8594, 10, -4 },
              { -5936, 10, -4 },
              { -338, 10, -3 },
              { 1167, 10, -4 },
              { -8542, 10, -4 },
              { -6222, 10, -4 },
              { 1072, 10, -4 },
              { -9043, 10, -4 },
              { -20032, 10, -4 },
              { -836, 10, -3 },
              { 6508, 10, -4 },
              { -20475, 10, -4 },
              { -25888, 10, -4 },
              { -2877, 10, -4 },
              { 4446, 10, -4 },
              { 35589, 10, -4 },
              { -12478, 10, -4 },
              { 3096, 10, -3 },
              { 2264, 10, -3 },
              { -9914, 10, -4 },
              { -1871, 10, -4 },
              { -5364, 10, -4 },
              { 2357, 10, -4 },
              { -19523, 10, -4 },
              { -18354, 10, -4 },
              { -3745, 10, -4 },
              { -1144, 10, -4 },
              { -8824, 10, -4 },
              { 5925, 10, -4 },
              { -30954, 10, -4 },
              { -25467, 10, -4 },
              { -32454, 10, -4 },
              { 32125, 10, -4 },
              { 20058, 10, -4 },
              { 36941, 10, -4 },
              { 2598, 10, -4 },
              { 13779, 10, -4 },
              { -15853, 10, -4 },
              { 5993, 10, -4 },
              { -4823, 10, -4 },
              { -24314, 10, -4 },
              { -14059, 10, -4 },
              { 12236, 10, -4 },
              { -25231, 10, -4 },
              { -34782, 10, -4 },
              { -4356, 10, -4 },
              { 8613, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032DE9F300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 934146, 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 { 71246, 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 {
                  "10169797 241 17417514840881186338",
                  "10190206 1 17458923573742252658",
                  "11607047 141 17916874646166927769",
                  "117089 54 18337959012377192099",
                  "11991303 11 17389918103972360597",
                  "12013929 27 18270410382802476046",
                  "12107183 9 12607394503662490984",
                  "12342043 65 18060129959977508744",
                  "131258 43 18189064246759164645",
                  "13673619 4 18202282515302252713",
                  "13690498 29 18336262357996361884",
                  "13692115 46 18337095780074616893",
                  "13757389 114 18118119170127845909",
                  "13782708 43 17988351637371182446",
                  "13785724 45 18337385071886718821",
                  "14040222 275 18260838136594757067",
                  "14347424 109 15123505935014044002",
                  "15324884 4 17841956032157597248",
                  "15350500 185 8070034341733856627",
                  "15361156 5 17895480224459830569",
                  "15705408 1 17606388007375110861",
                  "16991971 28 18335140951327171079",
                  "16994733 274 12540689362441287499",
                  "19246450 95 13542195922158890843",
                  "19304144 158 9583252630552015795",
                  "20501277 180 8068382906110155799",
                  "20505436 4 17463134543888955145",
                  "21585481 104 15937232405972302167",
                  "21585481 151 18059580226087551255",
                  "21716022 299 18115878575646141109",
                  "24180151 248 18338509858923187392",
                  "249057 25 16950832602000925104",
                  "25269216 80 18411991235114442742",
                  "255183 451 18262795315407328821",
                  "3388396 114 16515686611542958644",
                  "3862424 121 18343306976683138246",
                  "393628 179 10737282485059817703",
                  "397638 26 11527955551341321095",
                  "4107672 100 18187079504402617613",
                  "437795 70 18335979891072779531",
                  "4408954 64 17774455979015835715",
                  "44344687 77 17968953023011656033",
                  "44880168 125 17774713251461916895",
                  "45266715 3 17605849233909338348",
                  "474113 269 17773582997365571687",
                  "4756326 101 11963664586337526742",
                  "5372103 7 13479132423567887030",
                  "57816373 69 17985817366997842943",
                  "6058803 2 17098881756217544032",
                  "6201320 77 17203338758290971966",
                  "6700243 42 18269565931696182932",
                  "6703917 75 17836930001931739513"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 71395, 10, -2 },
                  { 2373, 10, -2 },
                  { 495, 10, -2 },
                  { 261, 10, -2 },
                  { 817, 10, -2 },
                  { 419, 10, -2 },
                  { 114, 10, -2 },
                  { -3321, 10, -2 },
                  { -1139, 10, -2 },
                  { -853, 10, -2 },
                  { -225, 10, -2 },
                  { 416, 10, -2 },
                  { 5, 10, -1 },
                  { 137, 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 { 1556166, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3858, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              37,
              155,
              139,
              10,
              39,
              51,
              141,
              103,
              72,
              101,
              115,
              114,
              55,
              88,
              110,
              19,
              130,
              169,
              83,
              137,
              99,
              151,
              34,
              168,
              71,
              4,
              123,
              142,
              173,
              145,
              40,
              138,
              113,
              160,
              96,
              149,
              36,
              109,
              124,
              17,
              62,
              68,
              129,
              119,
              21,
              159,
              57,
              48,
              16,
              125,
              118,
              97,
              134,
              14,
              78,
              89,
              100,
              163,
              95,
              156,
              165,
              164,
              11,
              86,
              121,
              65,
              41,
              90,
              167,
              128,
              120,
              170,
              146,
              158,
              81,
              161,
              126,
              80,
              98,
              172,
              150,
              162,
              104,
              49,
              157,
              93,
              30,
              45,
              154,
              143,
              77,
              94,
              5,
              46,
              61,
              136,
              105,
              74,
              107,
              24,
              29,
              112,
              32,
              75,
              25,
              2,
              59,
              28,
              73,
              153,
              133,
              31,
              91,
              135,
              8,
              64,
              111,
              7,
              26,
              54,
              127,
              85,
              69,
              122,
              76,
              52,
              56,
              66,
              171,
              92,
              117,
              42,
              23,
              6,
              131,
              108,
              84,
              102,
              38,
              148,
              87,
              70,
              82,
              50,
              20,
              140,
              12,
              144,
              174,
              22,
              58,
              60,
              63,
              166,
              35,
              9,
              132,
              79,
              53,
              67,
              13,
              147,
              3,
              116,
              44,
              106,
              152,
              27,
              15,
              33,
              47,
              43,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.57",
          "11 0.3",
          "12 0.36",
          "13 0.3",
          "14 0.3",
          "15 0.3",
          "16 0.57",
          "2 -0.57",
          "21 0.71",
          "22 0.71",
          "23 0.1",
          "24 -0.24",
          "25 -0.15",
          "26 -0.15",
          "27 0.23",
          "28 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "4 -0.66",
          "5 -0.66",
          "58 0.37",
          "59 0.27",
          "6 -0.73",
          "60 0.27",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 0.03",
          "8 -0.57",
          "9 0.03"
        }
      },
      {
        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 { 92, 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 {
          "14",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 9 cation",
          "1 9 donor",
          "3 7 8 23 cation",
          "4 10 17 18 19 hydrophobe",
          "5 7 8 23 25 27 rings",
          "5 9 24 26 28 29 rings",
          "6 25 27 30 31 34 35 rings",
          "6 28 29 32 33 36 37 rings",
          "6 4 5 11 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 44
    }
  }
}