PC-Compounds ::= {
  {
    id {
      id cid 46943569
    },
    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 {
        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,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        9,
        17,
        16,
        23,
        26,
        6,
        15,
        20,
        16,
        19,
        38,
        18,
        8,
        9,
        14,
        11,
        12,
        10,
        13,
        16,
        15,
        18,
        13,
        32,
        33,
        17,
        34,
        35,
        36,
        37,
        21,
        22,
        39,
        40,
        41,
        23,
        42,
        24,
        43,
        25,
        25,
        44,
        45,
        27,
        28,
        29,
        46,
        30,
        47,
        31,
        48,
        31,
        49,
        50
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 6146, 10, -4 },
              { 94, 10, -4 },
              { -55504, 10, -4 },
              { 71912, 10, -4 },
              { -9788, 10, -4 },
              { 71659, 10, -4 },
              { 28345, 10, -4 },
              { 3977, 10, -3 },
              { 15984, 10, -4 },
              { 14141, 10, -4 },
              { 52621, 10, -4 },
              { 38234, 10, -4 },
              { 25637, 10, -4 },
              { 25735, 10, -4 },
              { 60744, 10, -4 },
              { 104, 10, -3 },
              { 1215, 10, -3 },
              { 59851, 10, -4 },
              { -23544, 10, -4 },
              { 83366, 10, -4 },
              { -32864, 10, -4 },
              { -2777, 10, -3 },
              { -46411, 10, -4 },
              { -41316, 10, -4 },
              { -50637, 10, -4 },
              { -54381, 10, -4 },
              { -52121, 10, -4 },
              { -55527, 10, -4 },
              { -51004, 10, -4 },
              { -54411, 10, -4 },
              { -52147, 10, -4 },
              { 46892, 10, -4 },
              { 24937, 10, -4 },
              { 3282, 10, -3 },
              { 59568, 10, -4 },
              { 5549, 10, -4 },
              { 57054, 10, -4 },
              { -772, 10, -3 },
              { 81815, 10, -4 },
              { 92182, 10, -4 },
              { 84485, 10, -4 },
              { -29392, 10, -4 },
              { -21171, 10, -4 },
              { -44621, 10, -4 },
              { -61176, 10, -4 },
              { -51411, 10, -4 },
              { -57288, 10, -4 },
              { -49292, 10, -4 },
              { -55305, 10, -4 },
              { -51288, 10, -4 }
            },
            y {
              { 74, 10, -2 },
              { -33371, 10, -4 },
              { -1331, 10, -4 },
              { 9998, 10, -4 },
              { -13492, 10, -4 },
              { 14835, 10, -4 },
              { 4681, 10, -4 },
              { -3094, 10, -4 },
              { -1672, 10, -4 },
              { -15371, 10, -4 },
              { 3194, 10, -4 },
              { -16906, 10, -4 },
              { -2291, 10, -3 },
              { 18439, 10, -4 },
              { 2951, 10, -4 },
              { -21538, 10, -4 },
              { 19545, 10, -4 },
              { 10646, 10, -4 },
              { -1683, 10, -3 },
              { 125, 10, -2 },
              { -7327, 10, -4 },
              { -29617, 10, -4 },
              { -10611, 10, -4 },
              { -32899, 10, -4 },
              { -23398, 10, -4 },
              { 1147, 10, -3 },
              { 13312, 10, -4 },
              { 2252, 10, -3 },
              { 26206, 10, -4 },
              { 35414, 10, -4 },
              { 37256, 10, -4 },
              { -23196, 10, -4 },
              { -3366, 10, -3 },
              { 26595, 10, -4 },
              { -1514, 10, -4 },
              { 27847, 10, -4 },
              { 13213, 10, -4 },
              { -4, 10, -1 },
              { 7838, 10, -4 },
              { 8211, 10, -4 },
              { 23308, 10, -4 },
              { 2527, 10, -4 },
              { -37499, 10, -4 },
              { -42851, 10, -4 },
              { -26012, 10, -4 },
              { 4892, 10, -4 },
              { 21142, 10, -4 },
              { 27644, 10, -4 },
              { 44018, 10, -4 },
              { 47295, 10, -4 }
            },
            z {
              { 6687, 10, -4 },
              { 6792, 10, -4 },
              { -10127, 10, -4 },
              { -7427, 10, -4 },
              { -811, 10, -4 },
              { 5109, 10, -4 },
              { 3502, 10, -4 },
              { 923, 10, -4 },
              { 4119, 10, -4 },
              { 2338, 10, -4 },
              { 232, 10, -4 },
              { -909, 10, -4 },
              { -208, 10, -4 },
              { 585, 10, -3 },
              { -10842, 10, -4 },
              { 3076, 10, -4 },
              { 772, 10, -3 },
              { 9737, 10, -4 },
              { -1361, 10, -4 },
              { -15844, 10, -4 },
              { -5531, 10, -4 },
              { 2276, 10, -4 },
              { -6067, 10, -4 },
              { 1743, 10, -4 },
              { -2431, 10, -4 },
              { -4963, 10, -4 },
              { 8678, 10, -4 },
              { -13399, 10, -4 },
              { 13884, 10, -4 },
              { -8192, 10, -4 },
              { 5449, 10, -4 },
              { -2893, 10, -4 },
              { -1733, 10, -4 },
              { 6138, 10, -4 },
              { -20629, 10, -4 },
              { 9763, 10, -4 },
              { 19859, 10, -4 },
              { -3835, 10, -4 },
              { -25605, 10, -4 },
              { -11017, 10, -4 },
              { -17004, 10, -4 },
              { -8555, 10, -4 },
              { 5604, 10, -4 },
              { 4575, 10, -4 },
              { -2822, 10, -4 },
              { 15511, 10, -4 },
              { -24031, 10, -4 },
              { 24512, 10, -4 },
              { -14759, 10, -4 },
              { 9503, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CC4D5100000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 922612, 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 { 50852, 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 39 18410292519234439929",
                  "10670039 82 18411414038469617981",
                  "10675989 125 18192994812150868786",
                  "10906281 52 18113910372801896202",
                  "11578821 258 18046631377223194780",
                  "12107183 9 18047177571348151179",
                  "12124843 1 18057308510716094221",
                  "13690498 29 17916577782507349583",
                  "13782708 43 7925625609753940956",
                  "14118638 360 18335134302448855851",
                  "14294032 229 18114461172282885908",
                  "14347329 18 18341323427530933931",
                  "14705955 166 17822306716488136411",
                  "14765038 42 18129673976457204921",
                  "14790565 3 18408886252009064430",
                  "14931854 50 18201425936480180733",
                  "15021287 119 17240205447479207773",
                  "15064981 113 16700889367806171005",
                  "15064981 194 18336833100038271215",
                  "15183329 4 18410852165951692296",
                  "15351339 4 18340476782271463147",
                  "16728433 281 18271258140258405632",
                  "16992727 255 18408892832527235884",
                  "18608769 82 18337393863605990451",
                  "19304152 47 17531251613307553773",
                  "21033648 144 18336537228051609591",
                  "21279426 13 18343025463062375254",
                  "21424621 283 18260550017704715538",
                  "23522609 53 17822021921375137300",
                  "23569914 152 17197432031750734590",
                  "3418910 222 17751657669284456389",
                  "397830 11 11386375889167435454",
                  "4058900 60 18187083949145480418",
                  "4073 2 18186523215136792394",
                  "4144715 1 18408892832031922307",
                  "44555599 121 17968099767824241356",
                  "445580 37 18411706508193360972",
                  "5104073 3 17968091993337577131",
                  "5937810 71 18340781420134096076",
                  "6328613 192 18410575054719893604",
                  "636775 72 18338513162005654592",
                  "9980921 221 18058188214233476320"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60541, 10, -2 },
                  { 2057, 10, -2 },
                  { 429, 10, -2 },
                  { 109, 10, -2 },
                  { 2045, 10, -2 },
                  { 7, 10, -2 },
                  { 14, 10, -2 },
                  { -1507, 10, -2 },
                  { 557, 10, -2 },
                  { -801, 10, -2 },
                  { -43, 10, -2 },
                  { 8, 10, -2 },
                  { -62, 10, -2 },
                  { -35, 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 { 1360584, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3217, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              163,
              208,
              24,
              191,
              89,
              53,
              57,
              193,
              164,
              84,
              201,
              29,
              97,
              156,
              96,
              68,
              75,
              213,
              122,
              212,
              160,
              128,
              38,
              125,
              85,
              189,
              205,
              36,
              19,
              105,
              69,
              123,
              200,
              114,
              210,
              146,
              120,
              100,
              44,
              23,
              214,
              196,
              54,
              98,
              109,
              116,
              216,
              226,
              127,
              121,
              155,
              170,
              224,
              142,
              181,
              99,
              67,
              161,
              51,
              130,
              190,
              237,
              132,
              14,
              228,
              230,
              231,
              65,
              9,
              83,
              73,
              137,
              194,
              227,
              238,
              174,
              34,
              70,
              2,
              236,
              118,
              229,
              138,
              106,
              179,
              43,
              173,
              63,
              232,
              147,
              198,
              223,
              13,
              206,
              55,
              144,
              140,
              171,
              113,
              32,
              26,
              46,
              153,
              134,
              207,
              35,
              175,
              165,
              168,
              66,
              234,
              166,
              107,
              47,
              91,
              150,
              151,
              110,
              152,
              6,
              199,
              154,
              86,
              50,
              218,
              167,
              93,
              33,
              225,
              235,
              42,
              1,
              215,
              112,
              158,
              233,
              10,
              102,
              202,
              209,
              56,
              48,
              185,
              176,
              5,
              186,
              76,
              222,
              79,
              178,
              124,
              28,
              162,
              143,
              30,
              81,
              92,
              11,
              131,
              37,
              177,
              211,
              39,
              117,
              7,
              115,
              126,
              197,
              64,
              12,
              204,
              90,
              188,
              217,
              220,
              129,
              108,
              103,
              94,
              20,
              184,
              82,
              18,
              183,
              25,
              17,
              157,
              145,
              149,
              31,
              136,
              172,
              4,
              119,
              88,
              77,
              219,
              8,
              45,
              60,
              16,
              192,
              187,
              59,
              15,
              104,
              74,
              111,
              40,
              41,
              58,
              135,
              169,
              221,
              72,
              195,
              21,
              80,
              203,
              159,
              49,
              180,
              182,
              133,
              52,
              61,
              71,
              87,
              27,
              101,
              95,
              148,
              78,
              62,
              139,
              141,
              22
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "46",
          "1 -0.28",
          "10 0.09",
          "11 -0.05",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.3",
          "16 0.54",
          "17 -0.01",
          "18 0.14",
          "19 0.12",
          "2 -0.57",
          "20 0.26",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.17",
          "30 -0.15",
          "31 -0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.37",
          "4 0.31",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.55",
          "50 0.15",
          "6 -0.71",
          "8 0.05",
          "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 { 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "5 1 7 9 14 17 rings",
          "5 4 6 11 15 18 rings",
          "6 19 21 22 23 24 25 rings",
          "6 26 27 28 29 30 31 rings",
          "6 7 8 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 2
    }
  }
}