PC-Compounds ::= {
  {
    id {
      id cid 646749
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        19,
        19,
        19,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        3,
        4,
        7,
        10,
        15,
        20,
        18,
        27,
        20,
        8,
        11,
        15,
        11,
        33,
        34,
        12,
        13,
        14,
        16,
        28,
        17,
        29,
        15,
        30,
        18,
        31,
        18,
        32,
        20,
        22,
        23,
        24,
        25,
        26,
        24,
        35,
        25,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { -31074, 10, -4 },
              { 16938, 10, -4 },
              { -34846, 10, -4 },
              { -36585, 10, -4 },
              { -42286, 10, -4 },
              { 30181, 10, -4 },
              { -14338, 10, -4 },
              { -5974, 10, -4 },
              { -14689, 10, -4 },
              { -3444, 10, -3 },
              { -8014, 10, -4 },
              { -35227, 10, -4 },
              { -36219, 10, -4 },
              { 5422, 10, -4 },
              { 592, 10, -3 },
              { -37882, 10, -4 },
              { -38873, 10, -4 },
              { -39704, 10, -4 },
              { 39213, 10, -4 },
              { 28703, 10, -4 },
              { 59389, 10, -4 },
              { 49182, 10, -4 },
              { 39332, 10, -4 },
              { 59269, 10, -4 },
              { 4942, 10, -3 },
              { 70171, 10, -4 },
              { -42991, 10, -4 },
              { -33767, 10, -4 },
              { -35527, 10, -4 },
              { 13399, 10, -4 },
              { -38376, 10, -4 },
              { -40263, 10, -4 },
              { -9807, 10, -4 },
              { -2481, 10, -3 },
              { 49225, 10, -4 },
              { 31773, 10, -4 },
              { 66988, 10, -4 },
              { 49432, 10, -4 },
              { 66581, 10, -4 },
              { 73655, 10, -4 },
              { 78662, 10, -4 },
              { -45117, 10, -4 },
              { -33406, 10, -4 },
              { -51249, 10, -4 }
            },
            y {
              { -17504, 10, -4 },
              { -6575, 10, -4 },
              { -22753, 10, -4 },
              { -23087, 10, -4 },
              { 40375, 10, -4 },
              { -21491, 10, -4 },
              { -19164, 10, -4 },
              { -8663, 10, -4 },
              { -42967, 10, -4 },
              { -139, 10, -4 },
              { -31249, 10, -4 },
              { 6831, 10, -4 },
              { 6127, 10, -4 },
              { -28459, 10, -4 },
              { -1452, 10, -3 },
              { 20522, 10, -4 },
              { 19818, 10, -4 },
              { 27015, 10, -4 },
              { -919, 10, -4 },
              { -10817, 10, -4 },
              { 18048, 10, -4 },
              { 463, 10, -4 },
              { 7183, 10, -4 },
              { 9947, 10, -4 },
              { 16665, 10, -4 },
              { 28192, 10, -4 },
              { 47121, 10, -4 },
              { 1949, 10, -4 },
              { 721, 10, -4 },
              { -35737, 10, -4 },
              { 25503, 10, -4 },
              { 24827, 10, -4 },
              { -51871, 10, -4 },
              { -43585, 10, -4 },
              { -5752, 10, -4 },
              { 624, 10, -3 },
              { 10922, 10, -4 },
              { 22887, 10, -4 },
              { 36803, 10, -4 },
              { 32012, 10, -4 },
              { 23749, 10, -4 },
              { 57654, 10, -4 },
              { 4679, 10, -3 },
              { 43357, 10, -4 }
            },
            z {
              { -34, 10, -3 },
              { -2534, 10, -4 },
              { 12731, 10, -4 },
              { -12649, 10, -4 },
              { -157, 10, -3 },
              { 9225, 10, -4 },
              { -979, 10, -4 },
              { -1601, 10, -4 },
              { -28, 10, -3 },
              { -711, 10, -4 },
              { -885, 10, -4 },
              { 11213, 10, -4 },
              { -12915, 10, -4 },
              { -1492, 10, -4 },
              { -1903, 10, -4 },
              { 10923, 10, -4 },
              { -13206, 10, -4 },
              { -1286, 10, -4 },
              { 1363, 10, -4 },
              { 3119, 10, -4 },
              { -2032, 10, -4 },
              { 11021, 10, -4 },
              { -9992, 10, -4 },
              { 9324, 10, -4 },
              { -1169, 10, -3 },
              { -3835, 10, -4 },
              { 10983, 10, -4 },
              { 20799, 10, -4 },
              { -22304, 10, -4 },
              { -1797, 10, -4 },
              { 20545, 10, -4 },
              { -22748, 10, -4 },
              { -219, 10, -4 },
              { 132, 10, -4 },
              { 19939, 10, -4 },
              { -17745, 10, -4 },
              { 16912, 10, -4 },
              { -206, 10, -2 },
              { -9575, 10, -4 },
              { 5821, 10, -4 },
              { -9123, 10, -4 },
              { 8877, 10, -4 },
              { 16272, 10, -4 },
              { 17115, 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 "0009DE5D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 773491, 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 { 45688, 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 {
                  "100830 2 18334868220735420964",
                  "100830 39 18337953506355160412",
                  "10411042 1 17617941778096669975",
                  "10670039 82 18339083795612772924",
                  "10917259 69 18267874883445788988",
                  "10937287 8 18268148665286466883",
                  "11059845 2 18194936618778960818",
                  "11135609 187 18264197033972629197",
                  "11135609 201 18342181050964378593",
                  "11408170 253 18122362430492066572",
                  "11477941 20 17842825891941169293",
                  "11761917 142 18342167917361361992",
                  "12107183 9 18190165799150553866",
                  "12390115 104 18411427210701830814",
                  "12422481 6 17458339698534163708",
                  "12596602 18 17313659464075640210",
                  "12788726 201 18192132996845661499",
                  "12978246 48 18334298694722455940",
                  "13103583 49 11170200787422827149",
                  "13965767 371 17897166818823798302",
                  "14251764 75 18197787592000041393",
                  "14347329 18 18412821387483414192",
                  "14508225 48 17622713637397442903",
                  "14739800 52 18268410495499205552",
                  "14790565 3 18410293592970904624",
                  "14848178 96 18197494030562625793",
                  "14849402 71 17833274121141185291",
                  "14950920 106 15791737412059695428",
                  "15163728 17 18341901744518845199",
                  "15513586 35 17171261786193132716",
                  "155225 5 18412265055890550776",
                  "16728433 281 18340225059098824772",
                  "18393751 57 18334305253865316227",
                  "19246450 95 17391597058084932656",
                  "19309040 13 17916867890004243925",
                  "20691028 202 18269277867775922793",
                  "21033650 10 18190483704065950334",
                  "21302155 148 18408045104477109132",
                  "22956985 138 16311632985835643531",
                  "23559900 14 17987237729694298310",
                  "23569914 2 17270841179294506544",
                  "2748736 6 18338789018680027200",
                  "283562 15 18409161147951348879",
                  "2838139 119 18273205414068458928",
                  "350125 39 18411138082499418107",
                  "376196 1 18268150859730496711",
                  "397830 11 11026075842051778204",
                  "4144715 1 18335147531391226514",
                  "508706 21 18128805520630735096",
                  "5104073 3 18040429984779056826",
                  "5219985 13 18341896247108100407",
                  "5372103 7 17460569482667497125",
                  "563151 74 15864618467677174401",
                  "57724786 102 18193556657890701339",
                  "6034566 193 18200039422073559769",
                  "633830 44 18198901409730922239",
                  "636775 72 18050285071320369992",
                  "6371009 1 18263636428232068292",
                  "6608658 132 18198615730023556798",
                  "6700243 42 17479214137193812638",
                  "7064713 232 18335138670256191708",
                  "7288768 16 18187654540251084681",
                  "7808743 9 18410574028549595178",
                  "9849439 229 18265902363078536181",
                  "9981440 41 18336546023928737227"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51521, 10, -2 },
                  { 1513, 10, -2 },
                  { 533, 10, -2 },
                  { 119, 10, -2 },
                  { 2139, 10, -2 },
                  { 155, 10, -2 },
                  { -2, 10, -2 },
                  { 1637, 10, -2 },
                  { 24, 10, -2 },
                  { -701, 10, -2 },
                  { 57, 10, -2 },
                  { -4, 10, -1 },
                  { 4, 10, -1 },
                  { -149, 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 { 1107733, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2859, 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,
              54,
              46,
              181,
              89,
              22,
              66,
              180,
              69,
              124,
              61,
              110,
              2,
              81,
              56,
              97,
              117,
              103,
              39,
              119,
              169,
              74,
              171,
              151,
              13,
              162,
              101,
              144,
              133,
              120,
              130,
              52,
              123,
              184,
              83,
              57,
              64,
              112,
              125,
              159,
              177,
              29,
              172,
              140,
              114,
              138,
              9,
              111,
              73,
              51,
              15,
              147,
              25,
              163,
              10,
              164,
              5,
              106,
              173,
              63,
              80,
              35,
              170,
              90,
              168,
              182,
              157,
              45,
              28,
              60,
              3,
              137,
              121,
              75,
              116,
              27,
              19,
              139,
              31,
              36,
              174,
              129,
              107,
              88,
              127,
              71,
              21,
              4,
              135,
              16,
              30,
              49,
              143,
              33,
              67,
              8,
              70,
              145,
              42,
              11,
              161,
              37,
              24,
              176,
              79,
              155,
              128,
              48,
              118,
              105,
              44,
              100,
              149,
              102,
              76,
              65,
              91,
              38,
              158,
              154,
              34,
              178,
              175,
              132,
              109,
              12,
              32,
              78,
              14,
              142,
              7,
              167,
              58,
              156,
              40,
              141,
              84,
              179,
              126,
              6,
              94,
              20,
              166,
              96,
              153,
              87,
              108,
              55,
              134,
              146,
              152,
              77,
              68,
              43,
              53,
              165,
              23,
              115,
              62,
              17,
              98,
              150,
              131,
              26,
              160,
              183,
              113,
              18,
              95,
              82,
              72,
              104,
              93,
              47,
              99,
              136,
              85,
              41,
              122,
              148,
              86,
              59,
              92,
              50
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 1.29",
          "10 -0.01",
          "11 -0.07",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.35",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 0.09",
          "2 -0.21",
          "20 0.63",
          "21 -0.14",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.14",
          "27 0.28",
          "28 0.15",
          "29 0.15",
          "3 -0.65",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.4",
          "34 0.4",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.65",
          "5 -0.36",
          "6 -0.57",
          "7 0.58",
          "8 -0.71",
          "9 -0.88"
        }
      },
      {
        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 { 6, 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 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 9 cation",
          "1 9 donor",
          "5 7 8 11 14 15 rings",
          "6 10 12 13 16 17 18 rings",
          "6 19 21 22 23 24 25 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
    }
  }
}