PC-Compounds ::= {
  {
    id {
      id cid 69934065
    },
    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
      },
      element {
        o,
        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,
        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,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        31,
        32,
        32,
        32
      },
      aid2 {
        12,
        32,
        6,
        10,
        34,
        14,
        16,
        17,
        31,
        47,
        21,
        31,
        7,
        8,
        33,
        9,
        12,
        11,
        14,
        19,
        20,
        15,
        18,
        13,
        35,
        22,
        16,
        24,
        36,
        17,
        37,
        25,
        21,
        23,
        38,
        26,
        39,
        27,
        40,
        23,
        41,
        42,
        43,
        44,
        28,
        45,
        29,
        46,
        30,
        48,
        30,
        49,
        29,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 2,
        top 7,
        bottom 8,
        below 33,
        parity any,
        type tetrahedral
      },
      planar {
        left 7,
        ltop 6,
        lbottom 9,
        right 12,
        rtop 1,
        rbottom 22,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -29485, 10, -4 },
              { 6292, 10, -4 },
              { -5515, 10, -4 },
              { 5026, 10, -3 },
              { 61143, 10, -4 },
              { -1594, 10, -4 },
              { -14581, 10, -4 },
              { -3593, 10, -4 },
              { -24347, 10, -4 },
              { 19937, 10, -4 },
              { -5384, 10, -4 },
              { -17374, 10, -4 },
              { -7254, 10, -4 },
              { -3739, 10, -4 },
              { 26773, 10, -4 },
              { -7251, 10, -4 },
              { 40624, 10, -4 },
              { 26727, 10, -4 },
              { -23913, 10, -4 },
              { -33981, 10, -4 },
              { 47668, 10, -4 },
              { -8509, 10, -4 },
              { 40639, 10, -4 },
              { -9093, 10, -4 },
              { -9112, 10, -4 },
              { -33115, 10, -4 },
              { -43184, 10, -4 },
              { -1093, 10, -3 },
              { -10942, 10, -4 },
              { -42751, 10, -4 },
              { 62342, 10, -4 },
              { -36759, 10, -4 },
              { 397, 10, -3 },
              { 1487, 10, -4 },
              { -5411, 10, -4 },
              { -2423, 10, -4 },
              { 22155, 10, -4 },
              { 21269, 10, -4 },
              { -16547, 10, -4 },
              { -34521, 10, -4 },
              { -10131, 10, -4 },
              { 2091, 10, -4 },
              { -10491, 10, -4 },
              { 45824, 10, -4 },
              { -9107, 10, -4 },
              { -916, 10, -3 },
              { 48707, 10, -4 },
              { -32794, 10, -4 },
              { -50695, 10, -4 },
              { -12349, 10, -4 },
              { -1237, 10, -3 },
              { -49921, 10, -4 },
              { 7157, 10, -3 },
              { -47078, 10, -4 },
              { -37046, 10, -4 },
              { -32864, 10, -4 }
            },
            y {
              { -33925, 10, -4 },
              { -12844, 10, -4 },
              { 24486, 10, -4 },
              { -723, 10, -4 },
              { -6467, 10, -4 },
              { -9275, 10, -4 },
              { -176, 10, -2 },
              { 5369, 10, -4 },
              { -14325, 10, -4 },
              { -1144, 10, -3 },
              { 13631, 10, -4 },
              { -27181, 10, -4 },
              { 27408, 10, -4 },
              { 11247, 10, -4 },
              { -6391, 10, -4 },
              { 3248, 10, -3 },
              { -5179, 10, -4 },
              { -15067, 10, -4 },
              { -21089, 10, -4 },
              { -4475, 10, -4 },
              { -8707, 10, -4 },
              { -31596, 10, -4 },
              { -13763, 10, -4 },
              { 36043, 10, -4 },
              { 46166, 10, -4 },
              { -18003, 10, -4 },
              { -1389, 10, -4 },
              { 49688, 10, -4 },
              { 54753, 10, -4 },
              { -8154, 10, -4 },
              { -1684, 10, -4 },
              { -31997, 10, -4 },
              { -12647, 10, -4 },
              { -15357, 10, -4 },
              { 9516, 10, -4 },
              { 5388, 10, -4 },
              { -3373, 10, -4 },
              { -18981, 10, -4 },
              { -2887, 10, -3 },
              { 842, 10, -4 },
              { -25373, 10, -4 },
              { -31253, 10, -4 },
              { -42041, 10, -4 },
              { -16608, 10, -4 },
              { 32181, 10, -4 },
              { 50383, 10, -4 },
              { 2671, 10, -4 },
              { -23287, 10, -4 },
              { 627, 10, -3 },
              { 56329, 10, -4 },
              { 65388, 10, -4 },
              { -5758, 10, -4 },
              { 1248, 10, -4 },
              { -35168, 10, -4 },
              { -21455, 10, -4 },
              { -38185, 10, -4 }
            },
            z {
              { 13915, 10, -4 },
              { -6374, 10, -4 },
              { 21694, 10, -4 },
              { 11672, 10, -4 },
              { -6836, 10, -4 },
              { 5473, 10, -4 },
              { 5333, 10, -4 },
              { 7079, 10, -4 },
              { -53, 10, -2 },
              { -6948, 10, -4 },
              { -3922, 10, -4 },
              { 14458, 10, -4 },
              { -2162, 10, -4 },
              { 19564, 10, -4 },
              { 4162, 10, -4 },
              { 11, 10, -1 },
              { 2993, 10, -4 },
              { -18604, 10, -4 },
              { -17491, 10, -4 },
              { -3127, 10, -4 },
              { -8484, 10, -4 },
              { 25777, 10, -4 },
              { -1955, 10, -3 },
              { -13095, 10, -4 },
              { 12743, 10, -4 },
              { -27509, 10, -4 },
              { -13147, 10, -4 },
              { -1106, 10, -3 },
              { 1877, 10, -4 },
              { -25337, 10, -4 },
              { 5347, 10, -4 },
              { 25858, 10, -4 },
              { 14258, 10, -4 },
              { -14929, 10, -4 },
              { -13995, 10, -4 },
              { 28611, 10, -4 },
              { 13457, 10, -4 },
              { -27165, 10, -4 },
              { -19328, 10, -4 },
              { 6342, 10, -4 },
              { 34631, 10, -4 },
              { 23105, 10, -4 },
              { 28433, 10, -4 },
              { -2865, 10, -3 },
              { -23264, 10, -4 },
              { 22778, 10, -4 },
              { 21071, 10, -4 },
              { -36993, 10, -4 },
              { -11449, 10, -4 },
              { -19531, 10, -4 },
              { 3557, 10, -4 },
              { -33135, 10, -4 },
              { 10145, 10, -4 },
              { 24044, 10, -4 },
              { 28864, 10, -4 },
              { 34007, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042B1BF100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1099855, 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 { 55961, 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 {
                  "10006869 2 17905611004470819833",
                  "10930396 42 17836884063208059346",
                  "11045515 52 18201991157600454494",
                  "11115154 58 18200857540639980669",
                  "11297750 10 17608935622771774035",
                  "11445158 3 17838354212980987823",
                  "11488393 25 17759244385383742537",
                  "11578080 2 17314798609898740836",
                  "12160290 23 18126862503195730688",
                  "12293681 160 18117816872926845181",
                  "12788726 201 18265318547772720178",
                  "13149001 5 18116984688627581047",
                  "133893 2 17623853830696229663",
                  "13681431 1 18126006202549104293",
                  "13911987 19 18267873963610651238",
                  "140371 6 18335151873048657838",
                  "14400156 260 17981304718106916805",
                  "14932701 244 18270948051940147724",
                  "15219462 58 18337658738565646882",
                  "15463212 79 17975129846970696576",
                  "15775530 1 17612589330022701423",
                  "15849732 13 17775297053998329675",
                  "16114785 44 18267877072808069385",
                  "17980427 23 14404914630075864243",
                  "19319366 153 17755563968495793343",
                  "20600515 1 18187639245382186332",
                  "21033650 10 18265620892375662110",
                  "21304303 282 18117544133475842316",
                  "21639891 77 17968946412946321827",
                  "22956985 138 17180251522717190946",
                  "23558518 356 18047474426433689790",
                  "23929065 36 18054477293885625136",
                  "24893989 43 16113652396655472989",
                  "26353 1 18271799159570054997",
                  "283562 15 18264765472154970433",
                  "3380486 145 18202004368946808839",
                  "3552219 110 16522781875714059218",
                  "469060 322 17969803890313902633",
                  "508706 21 18267600022227603646",
                  "57527306 92 18271530806583233217",
                  "7226269 152 18334003982650829046",
                  "81228 2 18339656533179405152"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63275, 10, -2 },
                  { 916, 10, -2 },
                  { 626, 10, -2 },
                  { 259, 10, -2 },
                  { 1658, 10, -2 },
                  { 108, 10, -1 },
                  { 5, 10, -2 },
                  { -682, 10, -2 },
                  { -327, 10, -2 },
                  { -655, 10, -2 },
                  { 21, 10, -1 },
                  { -232, 10, -2 },
                  { -186, 10, -2 },
                  { 128, 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 { 1411061, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 336, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              157,
              186,
              37,
              242,
              125,
              151,
              211,
              262,
              172,
              222,
              240,
              127,
              235,
              152,
              164,
              190,
              223,
              132,
              112,
              177,
              241,
              139,
              191,
              33,
              42,
              194,
              138,
              155,
              40,
              247,
              107,
              236,
              256,
              56,
              148,
              140,
              176,
              219,
              146,
              100,
              260,
              160,
              195,
              226,
              252,
              158,
              142,
              20,
              153,
              200,
              207,
              58,
              128,
              228,
              68,
              224,
              253,
              258,
              206,
              102,
              137,
              90,
              133,
              126,
              106,
              135,
              173,
              47,
              197,
              202,
              215,
              187,
              227,
              221,
              99,
              231,
              130,
              162,
              104,
              229,
              114,
              214,
              74,
              217,
              180,
              196,
              108,
              36,
              129,
              246,
              167,
              261,
              54,
              72,
              181,
              201,
              52,
              268,
              216,
              116,
              136,
              245,
              51,
              134,
              159,
              267,
              79,
              209,
              254,
              239,
              60,
              198,
              233,
              9,
              170,
              143,
              220,
              53,
              63,
              95,
              123,
              145,
              103,
              44,
              59,
              184,
              165,
              185,
              91,
              41,
              98,
              113,
              92,
              257,
              150,
              22,
              49,
              105,
              249,
              30,
              39,
              168,
              109,
              263,
              169,
              149,
              57,
              259,
              212,
              124,
              11,
              204,
              243,
              86,
              81,
              131,
              84,
              85,
              179,
              117,
              188,
              255,
              25,
              265,
              154,
              161,
              156,
              12,
              174,
              43,
              144,
              178,
              171,
              248,
              87,
              73,
              32,
              55,
              218,
              266,
              71,
              7,
              141,
              48,
              210,
              225,
              6,
              14,
              70,
              46,
              110,
              166,
              244,
              230,
              3,
              264,
              38,
              24,
              80,
              208,
              115,
              189,
              50,
              18,
              67,
              94,
              69,
              251,
              232,
              175,
              205,
              31,
              61,
              83,
              15,
              213,
              238,
              17,
              34,
              192,
              26,
              119,
              111,
              118,
              45,
              122,
              182,
              21,
              16,
              78,
              64,
              121,
              163,
              199,
              65,
              193,
              13,
              5,
              23,
              147,
              77,
              28,
              10,
              82,
              234,
              35,
              183,
              96,
              75,
              76,
              66,
              203,
              250,
              93,
              97,
              29,
              19,
              2,
              237,
              8,
              27,
              120,
              4,
              89,
              101,
              62,
              88
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "48",
          "1 -0.36",
          "10 0.1",
          "11 -0.15",
          "12 -0.06",
          "14 0.16",
          "15 -0.15",
          "16 0.31",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.87",
          "20 -0.15",
          "21 0.23",
          "22 0.14",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.62",
          "30 -0.15",
          "31 0.04",
          "32 0.28",
          "34 0.4",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 0.03",
          "40 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.27",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 0.65",
          "7 -0.17",
          "8 -0.14",
          "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 { 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 {
          "11",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 donor",
          "3 4 5 31 cation",
          "5 4 5 17 21 31 rings",
          "6 10 15 17 18 21 23 rings",
          "6 13 16 24 25 28 29 rings",
          "6 3 8 11 13 14 16 rings",
          "6 9 19 20 26 27 30 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}