PC-Compounds ::= {
  {
    id {
      id cid 56851423
    },
    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,
        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
      }
    },
    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,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        22,
        23,
        28,
        6,
        9,
        10,
        23,
        27,
        28,
        50,
        51,
        7,
        11,
        29,
        8,
        30,
        31,
        9,
        32,
        33,
        34,
        35,
        12,
        36,
        37,
        13,
        14,
        15,
        16,
        17,
        38,
        18,
        39,
        20,
        40,
        21,
        41,
        19,
        42,
        19,
        43,
        44,
        22,
        45,
        22,
        46,
        24,
        25,
        47,
        26,
        48,
        27,
        28,
        49
      },
      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,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 3,
        top 7,
        bottom 11,
        below 29,
        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,
          51
        },
        conformers {
          {
            x {
              { -28162, 10, -4 },
              { -74837, 10, -4 },
              { 28257, 10, -4 },
              { -32028, 10, -4 },
              { -57445, 10, -4 },
              { 42693, 10, -4 },
              { 44327, 10, -4 },
              { 30415, 10, -4 },
              { 23382, 10, -4 },
              { 2533, 10, -3 },
              { 47734, 10, -4 },
              { 11097, 10, -4 },
              { 61024, 10, -4 },
              { 39085, 10, -4 },
              { 7356, 10, -4 },
              { 1647, 10, -4 },
              { 65665, 10, -4 },
              { 43725, 10, -4 },
              { 57014, 10, -4 },
              { -5836, 10, -4 },
              { -11543, 10, -4 },
              { -15286, 10, -4 },
              { -36975, 10, -4 },
              { -50147, 10, -4 },
              { -58801, 10, -4 },
              { -54082, 10, -4 },
              { -40734, 10, -4 },
              { -62874, 10, -4 },
              { 48352, 10, -4 },
              { 5115, 10, -3 },
              { 48263, 10, -4 },
              { 30707, 10, -4 },
              { 25382, 10, -4 },
              { 12512, 10, -4 },
              { 26368, 10, -4 },
              { 31712, 10, -4 },
              { 27674, 10, -4 },
              { 67861, 10, -4 },
              { 28736, 10, -4 },
              { 14618, 10, -4 },
              { 4426, 10, -4 },
              { 76014, 10, -4 },
              { 37004, 10, -4 },
              { 60629, 10, -4 },
              { -8675, 10, -4 },
              { -1885, 10, -3 },
              { -53666, 10, -4 },
              { -69167, 10, -4 },
              { -36021, 10, -4 },
              { -47842, 10, -4 },
              { -63352, 10, -4 }
            },
            y {
              { 22677, 10, -4 },
              { -20042, 10, -4 },
              { -134, 10, -4 },
              { 42, 10, -3 },
              { -32411, 10, -4 },
              { -3194, 10, -4 },
              { -15795, 10, -4 },
              { -187, 10, -2 },
              { -5305, 10, -4 },
              { 14046, 10, -4 },
              { -516, 10, -3 },
              { 16365, 10, -4 },
              { -2305, 10, -4 },
              { -9825, 10, -4 },
              { 13999, 10, -4 },
              { 20856, 10, -4 },
              { -4115, 10, -4 },
              { -11635, 10, -4 },
              { -8779, 10, -4 },
              { 16126, 10, -4 },
              { 22983, 10, -4 },
              { 20618, 10, -4 },
              { 12044, 10, -4 },
              { 13841, 10, -4 },
              { 3013, 10, -4 },
              { -911, 10, -3 },
              { -9881, 10, -4 },
              { -20598, 10, -4 },
              { 4959, 10, -4 },
              { -13656, 10, -4 },
              { -24473, 10, -4 },
              { -2265, 10, -3 },
              { -26077, 10, -4 },
              { -6558, 10, -4 },
              { 1044, 10, -4 },
              { 18383, 10, -4 },
              { 19801, 10, -4 },
              { 1318, 10, -4 },
              { -12344, 10, -4 },
              { 10534, 10, -4 },
              { 22719, 10, -4 },
              { -1898, 10, -4 },
              { -15311, 10, -4 },
              { -10199, 10, -4 },
              { 14276, 10, -4 },
              { 26484, 10, -4 },
              { 23366, 10, -4 },
              { 4247, 10, -4 },
              { -18802, 10, -4 },
              { -33699, 10, -4 },
              { -40615, 10, -4 }
            },
            z {
              { -5551, 10, -4 },
              { -4531, 10, -4 },
              { 12341, 10, -4 },
              { 28, 10, -3 },
              { 3855, 10, -4 },
              { 11834, 10, -4 },
              { 20532, 10, -4 },
              { 25979, 10, -4 },
              { 25128, 10, -4 },
              { 10688, 10, -4 },
              { -2309, 10, -4 },
              { 6358, 10, -4 },
              { -544, 10, -3 },
              { -12208, 10, -4 },
              { -6871, 10, -4 },
              { 15581, 10, -4 },
              { -1847, 10, -3 },
              { -25236, 10, -4 },
              { -28368, 10, -4 },
              { -10874, 10, -4 },
              { 11579, 10, -4 },
              { -1648, 10, -4 },
              { -4537, 10, -4 },
              { -8439, 10, -4 },
              { -7328, 10, -4 },
              { -2418, 10, -4 },
              { 1216, 10, -4 },
              { -1141, 10, -4 },
              { 16572, 10, -4 },
              { 2885, 10, -3 },
              { 15128, 10, -4 },
              { 36176, 10, -4 },
              { 19604, 10, -4 },
              { 25285, 10, -4 },
              { 33566, 10, -4 },
              { 2862, 10, -4 },
              { 19745, 10, -4 },
              { 219, 10, -3 },
              { -10079, 10, -4 },
              { -1417, 10, -3 },
              { 25921, 10, -4 },
              { -20907, 10, -4 },
              { -32936, 10, -4 },
              { -3851, 10, -3 },
              { -21199, 10, -4 },
              { 1882, 10, -3 },
              { -12249, 10, -4 },
              { -10342, 10, -4 },
              { 5141, 10, -4 },
              { 678, 10, -3 },
              { 4789, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03637BDF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 867646, 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 { 35522, 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 18271799176992537058",
                  "10692045 39 13542474158609051660",
                  "10883706 89 14619695344653543423",
                  "10981352 41 17988074621319949415",
                  "11069576 57 17459457863105147346",
                  "11211813 15 15937837305018477150",
                  "117089 54 17487070972513611254",
                  "11796584 16 18410849937285977061",
                  "12128747 34 16557073233987120977",
                  "12422481 6 11312063131828551274",
                  "13383661 66 18200611283403995451",
                  "13402501 40 17846785087452980542",
                  "13422730 153 16732984202631315606",
                  "13673619 4 16702025232448375492",
                  "13690498 29 18261110773198926117",
                  "13782708 43 17488467373876652270",
                  "14123256 34 18343587369338483671",
                  "14767858 380 17458068166137587212",
                  "15183329 4 17385722500195568213",
                  "15510800 12 18201715133048389007",
                  "15537594 2 18114185198836819737",
                  "15669420 48 15864362401631813899",
                  "15684393 108 16805321124468638531",
                  "15721738 202 17632300082138137720",
                  "15799311 1 18265054635107356177",
                  "16989378 47 18114743845280548367",
                  "17138139 8 18113335349099469778",
                  "19246450 95 13397524333828132566",
                  "193927 3 18060136518276843072",
                  "20715895 44 12757154588888474452",
                  "20775438 99 17604156913757703474",
                  "21315759 148 17632573825630137040",
                  "21585481 104 16154254019905624471",
                  "21774942 28 13768467753075908686",
                  "21968339 14 15285352925709585188",
                  "23522609 53 17824279110924925005",
                  "23559900 14 18272368646479921109",
                  "239999 70 18342166787668249184",
                  "24893989 43 18053376883972316103",
                  "25122255 55 18343303695517885015",
                  "25222932 49 18338217337490018850",
                  "2748736 6 10303817583977768571",
                  "2838139 119 8214138530345115529",
                  "3004659 81 18408323297940426901",
                  "3089732 80 18130791156973404807",
                  "312425 54 15338827699063654399",
                  "3146122 67 17833266802934456247",
                  "3388396 114 16443639995636436580",
                  "3737641 26 16629414528005315830",
                  "392239 28 13758355570631753713",
                  "437795 51 17916862543339704728",
                  "437795 70 18339647853325781067",
                  "437815 12 18059860584266360497",
                  "439807 62 18200318697799830206",
                  "44880168 125 17703505571406714847",
                  "46194498 28 18131068238963780504",
                  "513202 73 15913050872047652721",
                  "54039377 194 15912496680714177364",
                  "59682541 52 16660638574974555159",
                  "6679774 75 13099494964759226486",
                  "6700243 42 18194977240205314412",
                  "6823239 73 18344143691862065746",
                  "7918774 8 18060424603160301085",
                  "86090 222 17846784000700121662",
                  "999808 66 17131840820103692756"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54955, 10, -2 },
                  { 1848, 10, -2 },
                  { 273, 10, -2 },
                  { 242, 10, -2 },
                  { 1374, 10, -2 },
                  { 23, 10, -2 },
                  { 28, 10, -2 },
                  { 1401, 10, -2 },
                  { -774, 10, -2 },
                  { 415, 10, -2 },
                  { 55, 10, -2 },
                  { -559, 10, -2 },
                  { 97, 10, -2 },
                  { 9, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1197299, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2985, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              254,
              323,
              277,
              339,
              79,
              200,
              181,
              105,
              10,
              347,
              346,
              248,
              329,
              399,
              366,
              140,
              381,
              342,
              108,
              376,
              131,
              174,
              126,
              337,
              26,
              391,
              328,
              380,
              87,
              9,
              345,
              394,
              242,
              70,
              235,
              41,
              363,
              317,
              331,
              276,
              132,
              93,
              312,
              113,
              369,
              107,
              45,
              94,
              59,
              351,
              170,
              152,
              284,
              222,
              5,
              213,
              338,
              290,
              303,
              330,
              206,
              251,
              387,
              25,
              372,
              145,
              143,
              28,
              112,
              334,
              232,
              57,
              257,
              95,
              154,
              172,
              371,
              375,
              14,
              124,
              204,
              360,
              169,
              58,
              179,
              382,
              137,
              149,
              397,
              299,
              19,
              253,
              69,
              288,
              27,
              150,
              17,
              358,
              133,
              229,
              211,
              353,
              228,
              141,
              296,
              354,
              278,
              189,
              32,
              3,
              39,
              258,
              212,
              194,
              350,
              88,
              332,
              180,
              320,
              2,
              151,
              217,
              355,
              23,
              134,
              287,
              120,
              29,
              295,
              111,
              191,
              119,
              36,
              208,
              168,
              267,
              171,
              195,
              13,
              52,
              297,
              104,
              207,
              341,
              216,
              259,
              280,
              188,
              187,
              305,
              359,
              44,
              53,
              310,
              136,
              224,
              316,
              240,
              144,
              233,
              220,
              118,
              319,
              42,
              336,
              100,
              243,
              306,
              193,
              283,
              244,
              163,
              270,
              344,
              368,
              247,
              255,
              231,
              223,
              302,
              249,
              78,
              250,
              142,
              34,
              24,
              15,
              390,
              260,
              348,
              164,
              214,
              281,
              333,
              63,
              400,
              128,
              185,
              184,
              48,
              177,
              374,
              325,
              294,
              326,
              115,
              389,
              352,
              215,
              122,
              361,
              91,
              18,
              313,
              62,
              292,
              147,
              7,
              385,
              129,
              68,
              71,
              321,
              266,
              65,
              364,
              393,
              384,
              173,
              98,
              268,
              192,
              237,
              40,
              6,
              165,
              314,
              74,
              241,
              64,
              103,
              386,
              365,
              109,
              33,
              47,
              311,
              343,
              4,
              273,
              37,
              379,
              72,
              22,
              146,
              309,
              225,
              31,
              377,
              182,
              84,
              117,
              236,
              264,
              370,
              125,
              246,
              289,
              262,
              123,
              50,
              81,
              201,
              77,
              274,
              210,
              85,
              12,
              252,
              30,
              227,
              298,
              114,
              51,
              67,
              373,
              156,
              335,
              263,
              271,
              265,
              130,
              82,
              279,
              304,
              239,
              160,
              300,
              226,
              218,
              127,
              392,
              261,
              61,
              158,
              54,
              99,
              269,
              49,
              73,
              196,
              327,
              97,
              66,
              396,
              175,
              256,
              161,
              8,
              197,
              219,
              106,
              291,
              90,
              86,
              101,
              139,
              55,
              138,
              178,
              388,
              272,
              89,
              110,
              383,
              135,
              102,
              16,
              203,
              43,
              35,
              80,
              285,
              230,
              205,
              153,
              378,
              275,
              199,
              318,
              38,
              21,
              176,
              121,
              116,
              46,
              307,
              76,
              234,
              340,
              157,
              83,
              286,
              186,
              301,
              148,
              155,
              75,
              56,
              238,
              60,
              159,
              362,
              92,
              357,
              221,
              324,
              162,
              198,
              282,
              96,
              20,
              308,
              209,
              11,
              293,
              315,
              167,
              183,
              190,
              367,
              245,
              395,
              398,
              166,
              356,
              322,
              349,
              202
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.17",
          "10 0.41",
          "11 -0.14",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.08",
          "23 0.39",
          "24 -0.15",
          "25 -0.15",
          "26 0.09",
          "27 0.16",
          "28 0.54",
          "3 -0.81",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "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 -0.8",
          "50 0.37",
          "51 0.37",
          "6 0.41",
          "9 0.27"
        }
      },
      {
        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 { 7, 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 {
          "7",
          "1 2 acceptor",
          "1 3 cation",
          "1 5 donor",
          "5 3 6 7 8 9 rings",
          "6 11 13 14 17 18 19 rings",
          "6 12 15 16 20 21 22 rings",
          "6 4 23 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 2
    }
  }
}