PC-Compounds ::= {
  {
    id {
      id cid 9798547
    },
    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
      },
      element {
        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,
        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,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        26,
        26,
        26
      },
      aid2 {
        18,
        20,
        25,
        6,
        10,
        11,
        20,
        24,
        25,
        26,
        48,
        7,
        8,
        27,
        9,
        28,
        29,
        9,
        30,
        31,
        32,
        33,
        12,
        34,
        35,
        13,
        36,
        37,
        14,
        38,
        39,
        15,
        40,
        41,
        15,
        16,
        17,
        18,
        42,
        19,
        43,
        19,
        44,
        21,
        22,
        45,
        23,
        46,
        24,
        25,
        47,
        49,
        50,
        51
      },
      order {
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { -1769, 10, -3 },
              { -67156, 10, -4 },
              { 43452, 10, -4 },
              { -22889, 10, -4 },
              { -49897, 10, -4 },
              { 4941, 10, -3 },
              { 6164, 10, -3 },
              { 59315, 10, -4 },
              { 68902, 10, -4 },
              { 32407, 10, -4 },
              { 39171, 10, -4 },
              { 2707, 10, -3 },
              { 35261, 10, -4 },
              { 17348, 10, -4 },
              { 21226, 10, -4 },
              { 4204, 10, -4 },
              { 11873, 10, -4 },
              { -499, 10, -3 },
              { -1155, 10, -4 },
              { -27167, 10, -4 },
              { -40084, 10, -4 },
              { -49414, 10, -4 },
              { -45497, 10, -4 },
              { -32238, 10, -4 },
              { -55006, 10, -4 },
              { -58097, 10, -4 },
              { 4259, 10, -3 },
              { 66654, 10, -4 },
              { 60291, 10, -4 },
              { 55954, 10, -4 },
              { 63342, 10, -4 },
              { 67592, 10, -4 },
              { 79517, 10, -4 },
              { 24267, 10, -4 },
              { 36116, 10, -4 },
              { 47347, 10, -4 },
              { 31036, 10, -4 },
              { 35275, 10, -4 },
              { 22073, 10, -4 },
              { 42341, 10, -4 },
              { 36169, 10, -4 },
              { 1091, 10, -4 },
              { 14681, 10, -4 },
              { -8231, 10, -4 },
              { -42945, 10, -4 },
              { -59669, 10, -4 },
              { -28395, 10, -4 },
              { -40053, 10, -4 },
              { -67003, 10, -4 },
              { -61067, 10, -4 },
              { -52166, 10, -4 }
            },
            y {
              { 24624, 10, -4 },
              { -13302, 10, -4 },
              { -5227, 10, -4 },
              { 3338, 10, -4 },
              { -28768, 10, -4 },
              { -18248, 10, -4 },
              { -17665, 10, -4 },
              { -21117, 10, -4 },
              { -26731, 10, -4 },
              { -6229, 10, -4 },
              { -514, 10, -4 },
              { 7388, 10, -4 },
              { 14302, 10, -4 },
              { 13581, 10, -4 },
              { 16857, 10, -4 },
              { 16279, 10, -4 },
              { 22759, 10, -4 },
              { 22099, 10, -4 },
              { 25341, 10, -4 },
              { 14693, 10, -4 },
              { 17085, 10, -4 },
              { 696, 10, -3 },
              { -4973, 10, -4 },
              { -6274, 10, -4 },
              { -15734, 10, -4 },
              { -40524, 10, -4 },
              { -26552, 10, -4 },
              { -7949, 10, -4 },
              { -22029, 10, -4 },
              { -28341, 10, -4 },
              { -12305, 10, -4 },
              { -37443, 10, -4 },
              { -2464, 10, -3 },
              { -1252, 10, -3 },
              { -11182, 10, -4 },
              { -1243, 10, -4 },
              { -6746, 10, -4 },
              { 14406, 10, -4 },
              { 5947, 10, -4 },
              { 2036, 10, -3 },
              { 17873, 10, -4 },
              { 13827, 10, -4 },
              { 25393, 10, -4 },
              { 29907, 10, -4 },
              { 26454, 10, -4 },
              { 8537, 10, -4 },
              { -15124, 10, -4 },
              { -30402, 10, -4 },
              { -38109, 10, -4 },
              { -44215, 10, -4 },
              { -48117, 10, -4 }
            },
            z {
              { -5776, 10, -4 },
              { 3153, 10, -4 },
              { -1636, 10, -4 },
              { 1865, 10, -4 },
              { 2379, 10, -4 },
              { -154, 10, -4 },
              { 9231, 10, -4 },
              { -11632, 10, -4 },
              { -924, 10, -4 },
              { -11297, 10, -4 },
              { 11622, 10, -4 },
              { -15872, 10, -4 },
              { 11836, 10, -4 },
              { -6153, 10, -4 },
              { 6959, 10, -4 },
              { -10306, 10, -4 },
              { 1562, 10, -3 },
              { -1589, 10, -4 },
              { 11375, 10, -4 },
              { -3947, 10, -4 },
              { -8128, 10, -4 },
              { -6181, 10, -4 },
              { -215, 10, -4 },
              { 3593, 10, -4 },
              { 1955, 10, -4 },
              { 4224, 10, -4 },
              { 2122, 10, -4 },
              { 10234, 10, -4 },
              { 1917, 10, -3 },
              { -19123, 10, -4 },
              { -16785, 10, -4 },
              { 993, 10, -4 },
              { -246, 10, -3 },
              { -7441, 10, -4 },
              { -20368, 10, -4 },
              { 18871, 10, -4 },
              { 1559, 10, -3 },
              { -17845, 10, -4 },
              { -25542, 10, -4 },
              { 6035, 10, -4 },
              { 22181, 10, -4 },
              { -20439, 10, -4 },
              { 25789, 10, -4 },
              { 18242, 10, -4 },
              { -1277, 10, -3 },
              { -9409, 10, -4 },
              { 8556, 10, -4 },
              { 552, 10, -4 },
              { 10077, 10, -4 },
              { -5624, 10, -4 },
              { 9373, 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 "0095839300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 866945, 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 { 3553, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10042902 136 18333732411931831052",
                  "11135609 99 18411697678342357590",
                  "11197282 1 18411139125591752951",
                  "117089 54 18262527012711018067",
                  "11796584 16 18263355902427292268",
                  "11963148 33 18195239155879988974",
                  "12166972 35 18186526501155149014",
                  "12422481 6 17846781849243032439",
                  "12633257 1 15697991968127197904",
                  "12643181 29 18264481802201889279",
                  "12760667 363 18200870673790186261",
                  "12975358 362 10519442869410324163",
                  "13257819 101 11097865072856923960",
                  "13383661 66 18201171961805124098",
                  "13402501 40 18341611482308227966",
                  "1361 4 18263928915584286979",
                  "13690498 29 17894912893455066765",
                  "13782708 43 18412823611912339751",
                  "13944108 23 8356613276868894079",
                  "13955234 65 17913205648400071881",
                  "14068700 675 18260549979345337404",
                  "14123256 34 18343305834153304606",
                  "14251740 57 18337951306635390930",
                  "14251751 18 18410011035203304598",
                  "14251764 30 18410291410747827194",
                  "14420673 8 18411140225851921443",
                  "14848178 5 18411699851004588508",
                  "14866123 147 18340495465843768369",
                  "15019793 15 18052255386654897247",
                  "15183329 4 15792016645300542642",
                  "15510800 12 18272937076684758767",
                  "15803439 3 14490196024522010682",
                  "17138139 8 18040432166638436546",
                  "17492 89 18336827614800680837",
                  "20775438 99 17532659151162091450",
                  "21033650 10 17168421541642672213",
                  "21196832 93 18408892854149771670",
                  "21302155 148 10375868580360269459",
                  "21307412 95 18335973195797967837",
                  "21682296 61 18411982507678002611",
                  "21756936 100 10014995640394785260",
                  "21796203 349 17203328944612674472",
                  "229767 8 18118411867716925011",
                  "23559900 14 18409440388701066461",
                  "25122255 55 18410014329622776595",
                  "270888 7 9439405718042280531",
                  "2747138 104 17846211108898917698",
                  "2748736 6 9799416585595649323",
                  "3004659 81 17894631443868234508",
                  "3089732 80 18411982446662237015",
                  "316301 35 18339642355640158027",
                  "32027 91 18340482378809079807",
                  "3472631 163 10231752288403783761",
                  "3862424 121 17532675609509237155",
                  "392239 28 15625929937477535488",
                  "437795 51 18059848486098024352",
                  "439807 62 18333736823180040863",
                  "44062 13 18333729109571615341",
                  "465052 167 18131631163078384716",
                  "484985 159 18268433443346463649",
                  "5104073 3 17989491813971363793",
                  "54583773 228 18409454683844411078",
                  "5718773 13 18411978096435405399",
                  "59682541 52 14779539063734074418",
                  "636775 8 18200603476398085286",
                  "7970288 3 18408322172495640166",
                  "8863177 126 18412824719866241390",
                  "9980921 52 17556845138952588375"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50839, 10, -2 },
                  { 1737, 10, -2 },
                  { 392, 10, -2 },
                  { 126, 10, -2 },
                  { 108, 10, -2 },
                  { 257, 10, -2 },
                  { 0, 10, 0 },
                  { 2144, 10, -2 },
                  { 4, 10, -1 },
                  { 259, 10, -2 },
                  { 66, 10, -2 },
                  { -12, 10, -1 },
                  { -46, 10, -2 },
                  { 185, 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 { 1095106, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2788, 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,
              136,
              59,
              6,
              74,
              138,
              106,
              22,
              70,
              76,
              95,
              53,
              69,
              35,
              101,
              104,
              123,
              8,
              66,
              107,
              91,
              113,
              102,
              9,
              51,
              122,
              118,
              71,
              64,
              56,
              109,
              11,
              92,
              77,
              52,
              90,
              94,
              10,
              13,
              88,
              2,
              41,
              142,
              103,
              46,
              141,
              43,
              5,
              110,
              68,
              24,
              130,
              55,
              129,
              23,
              4,
              17,
              105,
              67,
              114,
              86,
              132,
              39,
              117,
              137,
              21,
              44,
              33,
              140,
              30,
              127,
              98,
              143,
              75,
              119,
              111,
              20,
              49,
              54,
              15,
              72,
              19,
              79,
              112,
              126,
              121,
              3,
              48,
              85,
              96,
              125,
              29,
              89,
              83,
              31,
              16,
              135,
              115,
              120,
              12,
              62,
              32,
              45,
              128,
              42,
              116,
              100,
              57,
              38,
              73,
              82,
              25,
              7,
              93,
              60,
              65,
              40,
              14,
              139,
              133,
              97,
              63,
              131,
              124,
              27,
              26,
              81,
              50,
              134,
              84,
              28,
              36,
              108,
              47,
              58,
              18,
              34,
              87,
              61,
              78,
              80,
              99,
              37
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.17",
          "10 0.27",
          "11 0.27",
          "12 0.14",
          "13 0.14",
          "14 -0.14",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 -0.15",
          "2 -0.57",
          "20 0.39",
          "21 -0.15",
          "22 -0.15",
          "23 0.09",
          "24 0.16",
          "25 0.54",
          "26 0.3",
          "3 -0.75",
          "4 -0.62",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.37",
          "5 -0.73",
          "6 0.21"
        }
      },
      {
        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 { 68, 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 {
          "7",
          "1 2 acceptor",
          "1 3 cation",
          "1 5 donor",
          "4 6 7 8 9 rings",
          "6 14 15 16 17 18 19 rings",
          "6 4 20 21 22 23 24 rings",
          "7 3 10 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}