PC-Compounds ::= {
  {
    id {
      id cid 53316286
    },
    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,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      element {
        cl,
        f,
        f,
        f,
        f,
        f,
        f,
        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,
        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,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        34,
        34,
        35,
        35,
        37,
        37,
        37,
        38,
        39,
        40,
        40,
        40
      },
      aid2 {
        33,
        36,
        36,
        36,
        41,
        41,
        41,
        22,
        40,
        22,
        14,
        16,
        17,
        13,
        16,
        16,
        21,
        48,
        15,
        18,
        42,
        15,
        20,
        22,
        19,
        43,
        44,
        23,
        24,
        25,
        26,
        45,
        46,
        47,
        27,
        49,
        50,
        29,
        51,
        30,
        52,
        28,
        53,
        31,
        54,
        34,
        35,
        32,
        36,
        33,
        55,
        33,
        56,
        32,
        57,
        58,
        38,
        59,
        39,
        60,
        38,
        39,
        41,
        61,
        62,
        63,
        64,
        65
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 11,
        top 15,
        bottom 18,
        below 42,
        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,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65
        },
        conformers {
          {
            x {
              { 53438, 10, -4 },
              { 9491, 10, -4 },
              { 22333, 10, -4 },
              { 22604, 10, -4 },
              { -77812, 10, -4 },
              { -80268, 10, -4 },
              { -82368, 10, -4 },
              { 50549, 10, -4 },
              { 448, 10, -2 },
              { 7446, 10, -4 },
              { 883, 10, -3 },
              { -11493, 10, -4 },
              { 2336, 10, -3 },
              { 20532, 10, -4 },
              { 28344, 10, -4 },
              { 2056, 10, -4 },
              { -523, 10, -4 },
              { 30939, 10, -4 },
              { -3856, 10, -4 },
              { 24874, 10, -4 },
              { -18172, 10, -4 },
              { 42107, 10, -4 },
              { 42381, 10, -4 },
              { 2645, 10, -3 },
              { 6372, 10, -4 },
              { -17184, 10, -4 },
              { -32911, 10, -4 },
              { 3275, 10, -4 },
              { 49331, 10, -4 },
              { 33399, 10, -4 },
              { -2028, 10, -3 },
              { -10052, 10, -4 },
              { 4484, 10, -3 },
              { -37643, 10, -4 },
              { -4185, 10, -3 },
              { 14209, 10, -4 },
              { -60252, 10, -4 },
              { -51313, 10, -4 },
              { -55521, 10, -4 },
              { 64405, 10, -4 },
              { -74865, 10, -4 },
              { 251, 10, -2 },
              { 4542, 10, -4 },
              { -9519, 10, -4 },
              { 2624, 10, -3 },
              { 34387, 10, -4 },
              { 17526, 10, -4 },
              { -17382, 10, -4 },
              { -16567, 10, -4 },
              { -1415, 10, -3 },
              { 4599, 10, -3 },
              { 17651, 10, -4 },
              { 16783, 10, -4 },
              { -25274, 10, -4 },
              { 58233, 10, -4 },
              { 29805, 10, -4 },
              { -30658, 10, -4 },
              { -12679, 10, -4 },
              { -30775, 10, -4 },
              { -38302, 10, -4 },
              { -5479, 10, -3 },
              { -6241, 10, -3 },
              { 67657, 10, -4 },
              { 66149, 10, -4 },
              { 70151, 10, -4 }
            },
            y {
              { 8104, 10, -4 },
              { 53108, 10, -4 },
              { 35706, 10, -4 },
              { 47026, 10, -4 },
              { 7285, 10, -4 },
              { -79, 10, -2 },
              { -13239, 10, -4 },
              { -12263, 10, -4 },
              { -33117, 10, -4 },
              { -7723, 10, -4 },
              { -19693, 10, -4 },
              { -11594, 10, -4 },
              { -21391, 10, -4 },
              { -1148, 10, -3 },
              { -17996, 10, -4 },
              { -13174, 10, -4 },
              { 1417, 10, -4 },
              { -13951, 10, -4 },
              { 1394, 10, -3 },
              { -8403, 10, -4 },
              { -16849, 10, -4 },
              { -2228, 10, -3 },
              { -19601, 10, -4 },
              { -1483, 10, -4 },
              { 21958, 10, -4 },
              { 17541, 10, -4 },
              { -13958, 10, -4 },
              { 33575, 10, -4 },
              { -12784, 10, -4 },
              { 5334, 10, -4 },
              { 29158, 10, -4 },
              { 37176, 10, -4 },
              { -317, 10, -4 },
              { -1143, 10, -4 },
              { -24082, 10, -4 },
              { 42153, 10, -4 },
              { -858, 10, -3 },
              { 1545, 10, -4 },
              { -21394, 10, -4 },
              { -14934, 10, -4 },
              { -5695, 10, -4 },
              { -32144, 10, -4 },
              { 4661, 10, -4 },
              { -3725, 10, -4 },
              { 2374, 10, -4 },
              { -13138, 10, -4 },
              { -12125, 10, -4 },
              { -8655, 10, -4 },
              { -27677, 10, -4 },
              { -1243, 10, -3 },
              { -29312, 10, -4 },
              { 3219, 10, -4 },
              { 19244, 10, -4 },
              { 11458, 10, -4 },
              { -17307, 10, -4 },
              { 1506, 10, -3 },
              { 31963, 10, -4 },
              { 46182, 10, -4 },
              { 681, 10, -3 },
              { -34104, 10, -4 },
              { 11592, 10, -4 },
              { -29343, 10, -4 },
              { -23613, 10, -4 },
              { -16556, 10, -4 },
              { -6206, 10, -4 }
            },
            z {
              { 44634, 10, -4 },
              { 5968, 10, -4 },
              { 8222, 10, -4 },
              { -10275, 10, -4 },
              { 7954, 10, -4 },
              { -7413, 10, -4 },
              { 13502, 10, -4 },
              { -12087, 10, -4 },
              { -20334, 10, -4 },
              { -17511, 10, -4 },
              { 3334, 10, -4 },
              { -3767, 10, -4 },
              { 1458, 10, -4 },
              { -21333, 10, -4 },
              { -12443, 10, -4 },
              { -5686, 10, -4 },
              { -25837, 10, -4 },
              { 12355, 10, -4 },
              { -18213, 10, -4 },
              { -35483, 10, -4 },
              { 7686, 10, -4 },
              { -15522, 10, -4 },
              { 1799, 10, -3 },
              { 16709, 10, -4 },
              { -13148, 10, -4 },
              { -1621, 10, -3 },
              { 6984, 10, -4 },
              { -6078, 10, -4 },
              { 27978, 10, -4 },
              { 26699, 10, -4 },
              { -914, 10, -3 },
              { -4072, 10, -4 },
              { 32333, 10, -4 },
              { 9809, 10, -4 },
              { 3497, 10, -4 },
              { -666, 10, -4 },
              { 5669, 10, -4 },
              { 9152, 10, -4 },
              { 2841, 10, -4 },
              { -14492, 10, -4 },
              { 4936, 10, -4 },
              { 2928, 10, -4 },
              { -34979, 10, -4 },
              { -29445, 10, -4 },
              { -36848, 10, -4 },
              { -38096, 10, -4 },
              { -42702, 10, -4 },
              { -1147, 10, -3 },
              { 845, 10, -3 },
              { 16892, 10, -4 },
              { 14709, 10, -4 },
              { 12418, 10, -4 },
              { -14724, 10, -4 },
              { -20163, 10, -4 },
              { 32273, 10, -4 },
              { 29965, 10, -4 },
              { -7588, 10, -4 },
              { 1406, 10, -4 },
              { 12576, 10, -4 },
              { 1245, 10, -4 },
              { 1139, 10, -3 },
              { 107, 10, -4 },
              { -8674, 10, -4 },
              { -25171, 10, -4 },
              { -11278, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.06.29"
                },
                value sval "032D8ABE00000015"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1052299, 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 {
                  "11456790 92 17677058950268934137",
                  "12107698 1 16630252394120245835",
                  "12166972 35 18272381854168526963",
                  "12608794 3 18192126374264144727",
                  "12788726 201 17895767187819176515",
                  "13512321 179 17559424433741573201",
                  "13636023 20 16807599388942230542",
                  "14705955 166 17987801774277915243",
                  "15064986 96 18268430316024417600",
                  "15131766 46 16485539200577870570",
                  "15219462 58 17905015107776219966",
                  "15406563 5 16199873856689829865",
                  "15419008 47 18058733490437899754",
                  "15420108 30 17909545408592102262",
                  "19309040 13 15050584189487605168",
                  "19315092 285 16878212075215967568",
                  "21033648 29 18059853957032265395",
                  "21133665 82 17616267205462144308",
                  "21344244 181 10737290095873072537",
                  "21716022 299 11171004603548373876",
                  "22223350 30 17832982750263925523",
                  "23559900 14 18340780320622416211",
                  "244849 19 17913756233675124550",
                  "27425 322 15337977858385672832",
                  "3411729 13 18119251902604202917",
                  "345986 75 17676203546236757175",
                  "513532 50 18189907593820725487",
                  "57527293 21 18057863871209055922"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 77531, 10, -2 },
                  { 159, 10, -1 },
                  { 485, 10, -2 },
                  { 343, 10, -2 },
                  { 3088, 10, -2 },
                  { 849, 10, -2 },
                  { -141, 10, -2 },
                  { -1192, 10, -2 },
                  { -893, 10, -2 },
                  { -196, 10, -2 },
                  { 88, 10, -2 },
                  { -767, 10, -2 },
                  { -52, 10, -2 },
                  { 257, 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 { 1673751, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 428, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.06.29"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              21,
              164,
              235,
              264,
              148,
              153,
              69,
              197,
              145,
              187,
              229,
              233,
              158,
              209,
              234,
              3,
              12,
              154,
              59,
              185,
              203,
              232,
              88,
              92,
              1,
              167,
              125,
              113,
              131,
              119,
              80,
              221,
              62,
              70,
              14,
              33,
              17,
              251,
              244,
              239,
              146,
              104,
              173,
              179,
              271,
              247,
              85,
              236,
              250,
              52,
              75,
              253,
              213,
              28,
              23,
              263,
              44,
              36,
              114,
              171,
              243,
              172,
              230,
              166,
              18,
              78,
              174,
              205,
              162,
              63,
              60,
              160,
              110,
              31,
              256,
              25,
              159,
              16,
              186,
              207,
              136,
              193,
              211,
              268,
              272,
              270,
              98,
              143,
              144,
              214,
              259,
              265,
              32,
              176,
              150,
              15,
              64,
              35,
              101,
              194,
              198,
              151,
              220,
              200,
              175,
              39,
              217,
              210,
              130,
              261,
              195,
              105,
              65,
              133,
              11,
              201,
              121,
              238,
              269,
              226,
              228,
              212,
              224,
              206,
              111,
              45,
              215,
              202,
              222,
              241,
              170,
              208,
              13,
              24,
              43,
              240,
              183,
              181,
              34,
              91,
              152,
              188,
              257,
              53,
              108,
              149,
              127,
              178,
              252,
              107,
              61,
              30,
              74,
              117,
              123,
              266,
              199,
              142,
              192,
              223,
              155,
              38,
              249,
              109,
              218,
              137,
              225,
              51,
              163,
              245,
              87,
              106,
              6,
              2,
              118,
              116,
              196,
              27,
              140,
              255,
              37,
              97,
              189,
              26,
              191,
              10,
              141,
              258,
              8,
              138,
              86,
              82,
              260,
              182,
              246,
              42,
              134,
              48,
              262,
              47,
              77,
              165,
              7,
              67,
              128,
              73,
              169,
              54,
              177,
              41,
              204,
              132,
              237,
              49,
              71,
              227,
              94,
              4,
              68,
              93,
              29,
              139,
              168,
              79,
              156,
              190,
              22,
              122,
              135,
              89,
              129,
              81,
              219,
              20,
              157,
              57,
              72,
              267,
              231,
              99,
              76,
              56,
              83,
              50,
              90,
              254,
              58,
              40,
              19,
              120,
              124,
              184,
              66,
              84,
              242,
              180,
              46,
              5,
              161,
              55,
              95,
              96,
              248,
              147,
              103,
              216,
              112,
              100,
              115,
              9,
              102,
              126
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "54",
          "1 -0.18",
          "10 -0.52",
          "11 -0.7",
          "12 -0.82",
          "13 0.53",
          "14 -0.04",
          "15 -0.12",
          "16 0.55",
          "17 0.51",
          "18 -0.14",
          "19 -0.14",
          "2 -0.34",
          "20 0.14",
          "21 0.51",
          "22 0.71",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.14",
          "28 -0.14",
          "29 -0.15",
          "3 -0.34",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.18",
          "34 -0.15",
          "35 -0.15",
          "36 1.16",
          "37 -0.14",
          "38 -0.15",
          "39 -0.15",
          "4 -0.34",
          "40 0.28",
          "41 1.16",
          "48 0.4",
          "5 -0.34",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.34",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "7 -0.34",
          "8 -0.43",
          "9 -0.57"
        }
      },
      {
        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 { 104, 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 12 donor",
          "1 9 acceptor",
          "4 10 11 12 16 cation",
          "6 10 11 13 14 15 16 rings",
          "6 18 23 24 29 30 33 rings",
          "6 19 25 26 28 31 32 rings",
          "6 27 34 35 37 38 39 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      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
    }
  }
}