PC-Compounds ::= {
  {
    id {
      id cid 46889698
    },
    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,
        66,
        67,
        68,
        69,
        70
      },
      element {
        cl,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        21,
        22,
        22,
        23,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        37,
        40,
        40,
        41,
        41,
        42
      },
      aid2 {
        35,
        38,
        38,
        38,
        39,
        39,
        39,
        15,
        51,
        18,
        53,
        24,
        14,
        17,
        19,
        19,
        25,
        23,
        24,
        30,
        15,
        18,
        43,
        16,
        44,
        17,
        45,
        46,
        47,
        48,
        49,
        50,
        20,
        22,
        52,
        24,
        26,
        27,
        28,
        23,
        29,
        25,
        54,
        31,
        32,
        55,
        56,
        57,
        58,
        59,
        60,
        35,
        36,
        61,
        62,
        63,
        33,
        64,
        34,
        65,
        37,
        39,
        37,
        38,
        40,
        41,
        66,
        67,
        42,
        68,
        42,
        69,
        70
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 11,
        top 15,
        bottom 18,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 8,
        top 16,
        bottom 14,
        below 44,
        parity counterclockwise,
        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,
          66,
          67,
          68,
          69,
          70
        },
        conformers {
          {
            x {
              { -5714, 10, -4 },
              { 54066, 10, -4 },
              { 54996, 10, -4 },
              { 69409, 10, -4 },
              { 31134, 10, -4 },
              { 52389, 10, -4 },
              { 37975, 10, -4 },
              { -74761, 10, -4 },
              { -62291, 10, -4 },
              { -2853, 10, -4 },
              { -54031, 10, -4 },
              { -3819, 10, -3 },
              { -1054, 10, -4 },
              { -65499, 10, -4 },
              { -76217, 10, -4 },
              { -73195, 10, -4 },
              { -57936, 10, -4 },
              { -70047, 10, -4 },
              { -40863, 10, -4 },
              { -31176, 10, -4 },
              { 18662, 10, -4 },
              { -1789, 10, -3 },
              { -14741, 10, -4 },
              { 3995, 10, -4 },
              { -25162, 10, -4 },
              { 29026, 10, -4 },
              { 19501, 10, -4 },
              { 21718, 10, -4 },
              { -7571, 10, -4 },
              { 6776, 10, -4 },
              { 29875, 10, -4 },
              { 37598, 10, -4 },
              { 39296, 10, -4 },
              { 47017, 10, -4 },
              { -1446, 10, -4 },
              { -3803, 10, -4 },
              { 47866, 10, -4 },
              { 56186, 10, -4 },
              { 40199, 10, -4 },
              { 8448, 10, -4 },
              { 6092, 10, -4 },
              { 12217, 10, -4 },
              { -629, 10, -2 },
              { -86461, 10, -4 },
              { -77467, 10, -4 },
              { -76975, 10, -4 },
              { -53831, 10, -4 },
              { -54807, 10, -4 },
              { -68917, 10, -4 },
              { -80504, 10, -4 },
              { -76405, 10, -4 },
              { -3344, 10, -3 },
              { -65386, 10, -4 },
              { -23402, 10, -4 },
              { 28586, 10, -4 },
              { 19761, 10, -4 },
              { 10999, 10, -4 },
              { 19884, 10, -4 },
              { 32153, 10, -4 },
              { 15383, 10, -4 },
              { 11825, 10, -4 },
              { 64, 10, -4 },
              { 13979, 10, -4 },
              { 23085, 10, -4 },
              { 37222, 10, -4 },
              { -8566, 10, -4 },
              { 55204, 10, -4 },
              { 13298, 10, -4 },
              { 9002, 10, -4 },
              { 19917, 10, -4 }
            },
            y {
              { 21059, 10, -4 },
              { -2133, 10, -3 },
              { -63, 10, -4 },
              { -8926, 10, -4 },
              { 21746, 10, -4 },
              { 23054, 10, -4 },
              { 3191, 10, -3 },
              { 11171, 10, -4 },
              { -27168, 10, -4 },
              { -1872, 10, -3 },
              { 2483, 10, -4 },
              { -14376, 10, -4 },
              { -14457, 10, -4 },
              { -5237, 10, -4 },
              { 555, 10, -3 },
              { 16081, 10, -4 },
              { 15991, 10, -4 },
              { -1541, 10, -3 },
              { -172, 10, -3 },
              { 7444, 10, -4 },
              { -2414, 10, -3 },
              { 3355, 10, -4 },
              { -9588, 10, -4 },
              { -18879, 10, -4 },
              { -17989, 10, -4 },
              { -13601, 10, -4 },
              { -377, 10, -2 },
              { -27358, 10, -4 },
              { 12767, 10, -4 },
              { -14506, 10, -4 },
              { -1551, 10, -4 },
              { -16071, 10, -4 },
              { 8029, 10, -4 },
              { -649, 10, -3 },
              { 21211, 10, -4 },
              { 13232, 10, -4 },
              { 5559, 10, -4 },
              { -9122, 10, -4 },
              { 20918, 10, -4 },
              { 3012, 10, -3 },
              { 22141, 10, -4 },
              { 30584, 10, -4 },
              { -10164, 10, -4 },
              { 1785, 10, -4 },
              { 13071, 10, -4 },
              { 26024, 10, -4 },
              { 23442, 10, -4 },
              { 18342, 10, -4 },
              { -11676, 10, -4 },
              { -18228, 10, -4 },
              { 4064, 10, -4 },
              { 17584, 10, -4 },
              { -33505, 10, -4 },
              { -28246, 10, -4 },
              { -43102, 10, -4 },
              { -37512, 10, -4 },
              { -44065, 10, -4 },
              { -18889, 10, -4 },
              { -30458, 10, -4 },
              { -3556, 10, -3 },
              { -23883, 10, -4 },
              { -13411, 10, -4 },
              { -6321, 10, -4 },
              { 517, 10, -4 },
              { -25378, 10, -4 },
              { 687, 10, -3 },
              { 13031, 10, -4 },
              { 36788, 10, -4 },
              { 22527, 10, -4 },
              { 37523, 10, -4 }
            },
            z {
              { 16354, 10, -4 },
              { -23761, 10, -4 },
              { -2819, 10, -3 },
              { -14623, 10, -4 },
              { 28745, 10, -4 },
              { 24354, 10, -4 },
              { 10782, 10, -4 },
              { 17769, 10, -4 },
              { -6581, 10, -4 },
              { 21454, 10, -4 },
              { -2625, 10, -4 },
              { 164, 10, -3 },
              { -1269, 10, -4 },
              { 2417, 10, -4 },
              { 4748, 10, -4 },
              { -5817, 10, -4 },
              { -6738, 10, -4 },
              { -8044, 10, -4 },
              { -229, 10, -3 },
              { -6055, 10, -4 },
              { 12025, 10, -4 },
              { -5767, 10, -4 },
              { -178, 10, -3 },
              { 11127, 10, -4 },
              { 1794, 10, -4 },
              { 7902, 10, -4 },
              { 4611, 10, -4 },
              { 26935, 10, -4 },
              { -9664, 10, -4 },
              { -13698, 10, -4 },
              { 14874, 10, -4 },
              { -2823, 10, -4 },
              { 11124, 10, -4 },
              { -6573, 10, -4 },
              { -405, 10, -4 },
              { -23086, 10, -4 },
              { 399, 10, -4 },
              { -18037, 10, -4 },
              { 18577, 10, -4 },
              { -4567, 10, -4 },
              { -27248, 10, -4 },
              { -1799, 10, -3 },
              { 1187, 10, -3 },
              { 3938, 10, -4 },
              { -15455, 10, -4 },
              { -3254, 10, -4 },
              { 183, 10, -4 },
              { -1697, 10, -3 },
              { -18277, 10, -4 },
              { -644, 10, -3 },
              { 24199, 10, -4 },
              { -9175, 10, -4 },
              { -13275, 10, -4 },
              { 4896, 10, -4 },
              { 7596, 10, -4 },
              { -624, 10, -3 },
              { 7376, 10, -4 },
              { 33645, 10, -4 },
              { 28311, 10, -4 },
              { 30547, 10, -4 },
              { -15423, 10, -4 },
              { -2227, 10, -3 },
              { -13575, 10, -4 },
              { 23096, 10, -4 },
              { -8363, 10, -4 },
              { -3051, 10, -3 },
              { -2527, 10, -4 },
              { 2514, 10, -4 },
              { -37704, 10, -4 },
              { -2123, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CB7AE200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1560638, 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 { 55821, 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 {
                  "10165383 225 18334858312561561390",
                  "10581848 31 18041277673805803789",
                  "11828532 37 18337400430273388798",
                  "12107698 1 17489309646890966408",
                  "12128747 34 18343291588063548481",
                  "12156800 1 11609316414674645816",
                  "12422481 6 18042101259343287161",
                  "12788726 201 16878220866507932676",
                  "1361 2 17749115504007112340",
                  "14020679 6 17167866391860738979",
                  "14114211 68 17822587010064158970",
                  "14955137 171 18202284719126786901",
                  "15264996 19 17983032058942199144",
                  "15297060 5 18041574589337187546",
                  "15324884 4 18122080946872043962",
                  "15439362 3 17679883762264142828",
                  "15840311 113 18201720661351852169",
                  "15968369 153 17904484357108357475",
                  "16728300 4 14044071226378324468",
                  "17492 54 17240492424545842364",
                  "19309040 13 17486481879157711044",
                  "19315092 285 14780370238579439280",
                  "20642791 35 18411133636575303016",
                  "21033648 29 18338513157488660906",
                  "24771293 8 18262509411554678381",
                  "2818148 4 17910398282208403538",
                  "3411729 13 18340195371519009353",
                  "394071 54 18410568492310649825",
                  "4093350 32 17704353285975391540",
                  "513532 50 18413670214649535606",
                  "5265222 85 17109336321234818076",
                  "57527306 92 16877671171492798526",
                  "77296 10 17916583284227995375",
                  "86090 222 18335979839674563690"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 79002, 10, -2 },
                  { 1713, 10, -2 },
                  { 378, 10, -2 },
                  { 243, 10, -2 },
                  { 2542, 10, -2 },
                  { 18, 10, -2 },
                  { 29, 10, -2 },
                  { 54, 10, -2 },
                  { -162, 10, -2 },
                  { -206, 10, -2 },
                  { 5, 10, -1 },
                  { -404, 10, -2 },
                  { -85, 10, -2 },
                  { 87, 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 { 1707635, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4393, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              34,
              55,
              24,
              49,
              63,
              54,
              36,
              29,
              57,
              62,
              50,
              40,
              43,
              59,
              23,
              51,
              15,
              41,
              14,
              26,
              64,
              46,
              33,
              61,
              56,
              21,
              4,
              39,
              38,
              44,
              16,
              32,
              53,
              10,
              60,
              22,
              65,
              7,
              27,
              35,
              17,
              9,
              45,
              58,
              2,
              47,
              12,
              42,
              20,
              37,
              25,
              11,
              31,
              19,
              28,
              18,
              48,
              13,
              8,
              30,
              52,
              5,
              6,
              3
            }
          }
        }
      }
    },
    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 -0.18",
          "10 -0.57",
          "11 -0.84",
          "12 -0.62",
          "13 -0.48",
          "14 0.37",
          "15 0.28",
          "17 0.37",
          "18 0.28",
          "19 0.41",
          "2 -0.34",
          "20 -0.15",
          "21 0.2",
          "23 0.12",
          "24 0.57",
          "25 0.16",
          "26 -0.14",
          "3 -0.34",
          "30 0.3",
          "31 -0.15",
          "32 -0.15",
          "33 -0.14",
          "34 -0.14",
          "35 0.18",
          "36 -0.15",
          "37 -0.15",
          "38 1.16",
          "39 1.16",
          "4 -0.34",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "5 -0.34",
          "51 0.4",
          "52 0.15",
          "53 0.4",
          "54 0.15",
          "6 -0.34",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.34",
          "70 0.15",
          "8 -0.68",
          "9 -0.68"
        }
      },
      {
        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 { 1, 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 {
          "11",
          "1 10 acceptor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "1 9 donor",
          "3 11 12 19 cation",
          "3 21 27 28 hydrophobe",
          "5 11 14 15 16 17 rings",
          "6 12 19 20 22 23 25 rings",
          "6 26 31 32 33 34 37 rings",
          "6 29 35 36 40 41 42 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}